Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23828.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= 23830. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 9-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=chloroform) ---------------------------------------------------------------------- 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=7,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00867 SCF Done: E(RM062X) = -1794.87787931 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97568 -25.28377 -25.26988 -19.64739 -14.85329 Alpha occ. eigenvalues -- -14.78930 -14.78676 -14.77277 -14.75440 -10.64887 Alpha occ. eigenvalues -- -10.64407 -10.63865 -10.63812 -10.61754 -10.60805 Alpha occ. eigenvalues -- -10.60326 -10.60249 -10.59913 -10.59770 -10.59438 Alpha occ. eigenvalues -- -10.58879 -10.58358 -10.58335 -10.58111 -10.58022 Alpha occ. eigenvalues -- -10.57540 -10.57437 -10.57227 -10.57104 -10.56874 Alpha occ. eigenvalues -- -10.54755 -8.32196 -6.24165 -6.23941 -6.23759 Alpha occ. eigenvalues -- -1.37929 -1.37106 -1.20259 -1.16604 -1.09886 Alpha occ. eigenvalues -- -1.02405 -1.01555 -0.98940 -0.98832 -0.95122 Alpha occ. eigenvalues -- -0.93122 -0.91315 -0.90254 -0.87842 -0.86721 Alpha occ. eigenvalues -- -0.85988 -0.83963 -0.82795 -0.76879 -0.74977 Alpha occ. eigenvalues -- -0.73403 -0.72648 -0.71619 -0.71105 -0.69507 Alpha occ. eigenvalues -- -0.68020 -0.67577 -0.64441 -0.64164 -0.62987 Alpha occ. eigenvalues -- -0.62227 -0.61916 -0.60364 -0.59790 -0.58323 Alpha occ. eigenvalues -- -0.57809 -0.56962 -0.56386 -0.55405 -0.54458 Alpha occ. eigenvalues -- -0.53749 -0.53436 -0.53097 -0.52398 -0.51752 Alpha occ. eigenvalues -- -0.50821 -0.50772 -0.50556 -0.49652 -0.49396 Alpha occ. eigenvalues -- -0.48499 -0.47919 -0.47444 -0.47072 -0.46529 Alpha occ. eigenvalues -- -0.45406 -0.44943 -0.44604 -0.43987 -0.43388 Alpha occ. eigenvalues -- -0.43104 -0.42555 -0.42159 -0.41326 -0.40983 Alpha occ. eigenvalues -- -0.40437 -0.40177 -0.37431 -0.36026 -0.35410 Alpha occ. eigenvalues -- -0.35296 -0.35000 -0.34544 -0.32864 -0.32357 Alpha occ. eigenvalues -- -0.31831 -0.30085 -0.28536 Alpha virt. eigenvalues -- -0.03556 -0.00138 0.00808 0.01595 0.02863 Alpha virt. eigenvalues -- 0.04472 0.05143 0.07395 0.07925 0.10043 Alpha virt. eigenvalues -- 0.11554 0.12470 0.13363 0.14089 0.14626 Alpha virt. eigenvalues -- 0.15420 0.16270 0.16790 0.17115 0.17683 Alpha virt. eigenvalues -- 0.18731 0.18934 0.19551 0.19866 0.20537 Alpha virt. eigenvalues -- 0.20907 0.21054 0.21651 0.21880 0.22144 Alpha virt. eigenvalues -- 0.22569 0.23049 0.23699 0.24294 0.25110 Alpha virt. eigenvalues -- 0.26101 0.26608 0.26810 0.27765 0.28445 Alpha virt. eigenvalues -- 0.28749 0.29578 0.30307 0.30825 0.32224 Alpha virt. eigenvalues -- 0.32543 0.33379 0.34006 0.34432 0.35890 Alpha virt. eigenvalues -- 0.36407 0.36756 0.37902 0.38738 0.40010 Alpha virt. eigenvalues -- 0.40572 0.42435 0.42933 0.43933 0.44508 Alpha virt. eigenvalues -- 0.47777 0.47857 0.48592 0.50498 0.51772 Alpha virt. eigenvalues -- 0.52845 0.53415 0.53936 0.54480 0.55325 Alpha virt. eigenvalues -- 0.55916 0.56737 0.57058 0.57231 0.57815 Alpha virt. eigenvalues -- 0.58197 0.58907 0.59116 0.60036 0.60611 Alpha virt. eigenvalues -- 0.60849 0.61572 0.61917 0.62211 0.62519 Alpha virt. eigenvalues -- 0.62682 0.63119 0.63185 0.63994 0.64216 Alpha virt. eigenvalues -- 0.64497 0.64837 0.65319 0.66212 0.66852 Alpha virt. eigenvalues -- 0.67852 0.68208 0.69441 0.69821 0.70216 Alpha virt. eigenvalues -- 0.70250 0.70983 0.71561 0.72658 0.73389 Alpha virt. eigenvalues -- 0.74219 0.74716 0.75036 0.76147 0.77288 Alpha virt. eigenvalues -- 0.77333 0.78013 0.78524 0.79814 0.81008 Alpha virt. eigenvalues -- 0.81170 0.81873 0.82524 0.82757 0.83398 Alpha virt. eigenvalues -- 0.83575 0.83954 0.84484 0.85097 0.85826 Alpha virt. eigenvalues -- 0.86516 0.86723 0.87251 0.87388 0.88351 Alpha virt. eigenvalues -- 0.88802 0.89121 0.89297 0.89795 0.90537 Alpha virt. eigenvalues -- 0.91345 0.91698 0.92298 0.92620 0.92666 Alpha virt. eigenvalues -- 0.93297 0.94008 0.94554 0.95355 0.95937 Alpha virt. eigenvalues -- 0.96621 0.96864 0.97863 0.98347 0.98656 Alpha virt. eigenvalues -- 0.99443 1.00335 1.00550 1.02038 1.03211 Alpha virt. eigenvalues -- 1.03836 1.04864 1.05597 1.05914 1.06278 Alpha virt. eigenvalues -- 1.07745 1.09544 1.10498 1.12176 1.13777 Alpha virt. eigenvalues -- 1.14631 1.14923 1.15159 1.16370 1.17312 Alpha virt. eigenvalues -- 1.17773 1.19533 1.19970 1.21362 1.21490 Alpha virt. eigenvalues -- 1.23002 1.23793 1.24865 1.25353 1.26982 Alpha virt. eigenvalues -- 1.28113 1.29040 1.29237 1.30650 1.31056 Alpha virt. eigenvalues -- 1.31990 1.33188 1.34218 1.35195 1.36541 Alpha virt. eigenvalues -- 1.37341 1.38098 1.38923 1.40083 1.40873 Alpha virt. eigenvalues -- 1.41475 1.41856 1.42460 1.43133 1.43470 Alpha virt. eigenvalues -- 1.43594 1.44095 1.44800 1.45094 1.46933 Alpha virt. eigenvalues -- 1.47330 1.47703 1.48861 1.49933 1.51149 Alpha virt. eigenvalues -- 1.51341 1.52543 1.54164 1.54718 1.55088 Alpha virt. eigenvalues -- 1.55959 1.56612 1.56938 1.58436 1.59170 Alpha virt. eigenvalues -- 1.59594 1.61516 1.63400 1.63671 1.66018 Alpha virt. eigenvalues -- 1.68063 1.70187 1.71093 1.71788 1.73169 Alpha virt. eigenvalues -- 1.73772 1.77231 1.79471 1.79718 1.79896 Alpha virt. eigenvalues -- 1.80539 1.81624 1.81965 1.83381 1.84168 Alpha virt. eigenvalues -- 1.84353 1.85010 1.86160 1.87179 1.87684 Alpha virt. eigenvalues -- 1.87851 1.89008 1.89389 1.90130 1.90367 Alpha virt. eigenvalues -- 1.91309 1.91678 1.92882 1.94301 1.95081 Alpha virt. eigenvalues -- 1.96271 1.96370 1.97052 1.97692 1.97877 Alpha virt. eigenvalues -- 1.98329 1.98592 1.99561 1.99797 2.00469 Alpha virt. eigenvalues -- 2.00871 2.00910 2.01846 2.02313 2.02941 Alpha virt. eigenvalues -- 2.04643 2.05396 2.05547 2.06987 2.08701 Alpha virt. eigenvalues -- 2.09242 2.09831 2.10656 2.11042 2.11637 Alpha virt. eigenvalues -- 2.12987 2.13643 2.13987 2.14960 2.15268 Alpha virt. eigenvalues -- 2.15693 2.17313 2.18436 2.19079 2.20056 Alpha virt. eigenvalues -- 2.20498 2.21734 2.23939 2.25527 2.26117 Alpha virt. eigenvalues -- 2.26323 2.27203 2.28244 2.29583 2.30237 Alpha virt. eigenvalues -- 2.30708 2.31356 2.31584 2.32409 2.33355 Alpha virt. eigenvalues -- 2.33932 2.35362 2.35430 2.36195 2.36546 Alpha virt. eigenvalues -- 2.37677 2.38211 2.38777 2.39599 2.40293 Alpha virt. eigenvalues -- 2.41779 2.42109 2.42962 2.43485 2.44054 Alpha virt. eigenvalues -- 2.44750 2.45891 2.46794 2.46952 2.48256 Alpha virt. eigenvalues -- 2.49809 2.50842 2.51590 2.51735 2.52407 Alpha virt. eigenvalues -- 2.53062 2.54047 2.54685 2.55224 2.56184 Alpha virt. eigenvalues -- 2.57658 2.58769 2.59971 2.60283 2.60535 Alpha virt. eigenvalues -- 2.61254 2.61767 2.64136 2.64835 2.65338 Alpha virt. eigenvalues -- 2.66299 2.66498 2.67161 2.67422 2.67572 Alpha virt. eigenvalues -- 2.68242 2.70603 2.70888 2.71535 2.71971 Alpha virt. eigenvalues -- 2.73785 2.74892 2.76293 2.77318 2.77852 Alpha virt. eigenvalues -- 2.78954 2.79145 2.81605 2.82911 2.84648 Alpha virt. eigenvalues -- 2.85322 2.85750 2.86339 2.87404 2.88932 Alpha virt. eigenvalues -- 2.90331 2.92131 2.92531 2.93943 2.95928 Alpha virt. eigenvalues -- 2.97300 2.98029 3.02831 3.04176 3.05226 Alpha virt. eigenvalues -- 3.06926 3.07903 3.09289 3.11609 3.14085 Alpha virt. eigenvalues -- 3.16738 3.17371 3.18706 3.19418 3.21169 Alpha virt. eigenvalues -- 3.22112 3.23611 3.26222 3.28376 3.31754 Alpha virt. eigenvalues -- 3.35005 3.35864 3.37316 3.38650 3.44464 Alpha virt. eigenvalues -- 3.45270 3.46612 3.47444 3.49123 3.50371 Alpha virt. eigenvalues -- 3.50489 3.57016 3.58212 3.77975 3.79241 Alpha virt. eigenvalues -- 3.82496 3.99916 4.05097 4.06740 4.07554 Alpha virt. eigenvalues -- 4.10984 4.12870 4.14106 4.16464 4.16935 Alpha virt. eigenvalues -- 4.19734 4.23886 4.26743 4.28023 4.31991 Alpha virt. eigenvalues -- 4.35196 4.39716 4.41524 4.43374 4.45036 Alpha virt. eigenvalues -- 4.46724 4.48456 4.54395 4.64446 4.65177 Alpha virt. eigenvalues -- 4.69719 4.76399 4.87831 4.91415 5.33505 Alpha virt. eigenvalues -- 5.77551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.278865 -0.000077 0.000000 -0.000312 -0.000010 -0.000003 2 F -0.000077 9.111644 0.000000 0.000019 -0.000032 -0.000001 3 F 0.000000 0.000000 9.099196 0.000000 -0.000000 -0.000000 4 O -0.000312 0.000019 0.000000 8.257176 -0.004140 0.002441 5 N -0.000010 -0.000032 -0.000000 -0.004140 6.777042 0.284989 6 N -0.000003 -0.000001 -0.000000 0.002441 0.284989 6.790502 7 N -0.000000 -0.000000 0.000000 -0.000084 -0.084569 -0.070989 8 N -0.087075 -0.000000 0.000000 -0.013591 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 0.000454 -0.126967 0.482597 11 C 0.000000 0.000019 -0.000002 0.001010 0.377862 -0.110569 12 C 0.001446 -0.006962 0.000000 -0.060025 0.241438 -0.054194 13 C 0.001412 0.003287 -0.000031 0.234302 -0.057680 -0.002813 14 C -0.057693 -0.008501 0.000000 -0.054118 0.004295 -0.000009 15 C 0.000214 -0.000058 -0.000000 -0.006242 -0.000104 0.000000 16 C 0.331883 0.000276 -0.000000 -0.008297 0.000083 -0.000043 17 C 0.319227 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080460 0.000000 0.000000 0.000434 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003889 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000230 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000015 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 0.000000 -0.000000 -0.000090 0.000000 0.000003 26 C -0.000199 -0.064194 0.003430 -0.055087 -0.005672 0.000019 27 C 0.000004 0.002693 -0.040208 -0.009287 0.000725 0.000023 28 C 0.000000 -0.000025 0.286086 0.000658 0.000002 0.000002 29 C 0.000000 0.002760 -0.044777 -0.000008 0.000020 0.000000 30 C -0.000001 -0.043947 0.003200 -0.000058 0.000002 0.000001 31 C -0.000029 0.278952 0.000141 0.002896 -0.001227 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005356 -0.047924 33 H -0.000000 -0.000145 -0.000001 0.000036 -0.045269 0.002897 34 H 0.000726 0.000002 -0.000000 0.289897 -0.001001 0.003842 35 H -0.001796 0.014792 -0.000000 0.003377 0.000008 -0.000001 36 H -0.028383 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 0.000094 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000985 0.012356 -0.000073 0.000017 42 H -0.000000 -0.000018 -0.001132 0.000000 0.000000 0.000000 43 H 0.000000 -0.000214 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000124 0.013101 -0.000000 0.003224 -0.032939 0.002887 45 H -0.000943 0.000130 -0.000000 -0.002341 -0.035265 0.004896 46 H 0.000177 -0.000005 0.000000 0.011240 -0.000002 -0.000000 47 H 0.002677 -0.000001 0.000000 0.000200 0.000001 -0.000000 48 H -0.000243 0.000038 -0.000000 0.000032 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087075 -0.000000 -0.000000 0.000000 0.001446 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006962 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000084 -0.013591 -0.000000 0.000454 0.001010 -0.060025 5 N -0.084569 0.000000 0.000000 -0.126967 0.377862 0.241438 6 N -0.070989 -0.000056 -0.000000 0.482597 -0.110569 -0.054194 7 N 6.761882 0.000000 0.000000 0.457394 0.518599 0.005758 8 N 0.000000 6.968402 -0.000000 0.000000 -0.000004 -0.006384 9 N 0.000000 -0.000000 6.707428 -0.000000 -0.000000 0.000000 10 C 0.457394 0.000000 -0.000000 4.698950 -0.126451 0.008626 11 C 0.518599 -0.000004 -0.000000 -0.126451 4.693976 -0.036791 12 C 0.005758 -0.006384 0.000000 0.008626 -0.036791 5.045144 13 C 0.000045 -0.002410 -0.000000 0.000291 -0.005028 0.342091 14 C -0.000001 -0.064083 0.000000 0.000006 0.000159 -0.071120 15 C 0.000000 -0.004759 -0.000000 -0.000000 -0.000001 0.005172 16 C -0.000000 0.419695 0.000000 0.000001 -0.000010 -0.008036 17 C 0.000000 -0.111500 -0.000000 0.000000 0.000000 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H 0.000004 0.000780 0.000130 0.004653 -0.003251 -0.003212 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000024 -0.000015 0.000030 0.000002 -0.000001 42 H -0.004484 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.513984 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.524108 -0.018445 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018445 0.521363 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000009 0.545828 -0.026124 -0.024978 47 H -0.000000 -0.000001 -0.000002 -0.026124 0.555298 -0.025272 48 H -0.000001 -0.000006 -0.000002 -0.024978 -0.025272 0.552096 Mulliken charges: 1 1 S 0.316275 2 F -0.303516 3 F -0.304901 4 O -0.606197 5 N -0.296872 6 N -0.288494 7 N -0.518156 8 N -0.522790 9 N -0.505803 10 C 0.193511 11 C 0.279978 12 C -0.097144 13 C 0.265799 14 C -0.147347 15 C -0.341089 16 C 0.059916 17 C -0.383642 18 C 0.250848 19 C 0.257659 20 C 0.069491 21 C -0.151179 22 C -0.110553 23 C 0.045130 24 C -0.107026 25 C -0.140989 26 C -0.039920 27 C -0.173337 28 C 0.348117 29 C -0.176814 30 C -0.169283 31 C 0.306012 32 H 0.159822 33 H 0.177346 34 H 0.360030 35 H 0.152120 36 H 0.200355 37 H 0.152686 38 H 0.170484 39 H 0.170769 40 H 0.162710 41 H 0.179633 42 H 0.168168 43 H 0.169725 44 H 0.172647 45 H 0.171317 46 H 0.146098 47 H 0.138435 48 H 0.139972 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316275 2 F -0.303516 3 F -0.304901 4 O -0.246167 5 N -0.296872 6 N -0.288494 7 N -0.518156 8 N -0.522790 9 N -0.505803 10 C 0.353333 11 C 0.457324 12 C 0.246820 13 C 0.265799 14 C 0.004773 15 C 0.083416 16 C 0.059916 17 C -0.183288 18 C 0.250848 19 C 0.257659 20 C 0.069491 21 C 0.001507 22 C 0.059931 23 C 0.045130 24 C 0.063743 25 C 0.021721 26 C -0.039920 27 C 0.006297 28 C 0.348117 29 C -0.008646 30 C 0.000442 31 C 0.306012 Electronic spatial extent (au): = 99874.0250 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.1238 Y= 0.7860 Z= -2.9121 Tot= 10.5636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.0988 YY= -189.5087 ZZ= -228.3333 XY= -83.8027 XZ= -76.5984 YZ= -6.5796 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2148 YY= 15.8049 ZZ= -23.0197 XY= -83.8027 XZ= -76.5984 YZ= -6.5796 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.5809 YYY= -4960.1426 ZZZ= -3834.3987 XYY= -881.5361 XXY= -1661.1850 XXZ= -1182.7636 XZZ= -876.9923 YZZ= -1554.5838 YYZ= -1182.4556 XYZ= -477.3874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4030.7260 YYYY= -90951.6705 ZZZZ= -58029.2261 XXXY= -2075.2235 XXXZ= -2616.9166 YYYX= -10452.3515 YYYZ= -26583.3769 ZZZX= -11199.4551 ZZZY= -23781.5257 XXYY= -15969.6124 XXZZ= -10560.4412 YYZZ= -21574.8414 XXYZ= -8304.8280 YYXZ= -4276.2010 ZZXY= -4755.5761 N-N= 3.128135557314D+03 E-N=-1.045635838041D+04 KE= 1.782470248237D+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 0.000757754 -0.000405794 0.000387584 2 9 0.001024450 -0.000316795 -0.000473236 3 9 0.002439926 -0.000634061 -0.001341401 4 8 0.002629293 0.000090291 0.000614115 5 7 0.001181971 0.001638497 -0.001712912 6 7 0.000493495 0.001234410 -0.001032024 7 7 0.002306020 0.000001875 0.000970729 8 7 0.001645289 0.000040096 -0.000433219 9 7 0.000788248 -0.000405893 0.000682190 10 6 0.002351407 0.000038241 0.001361669 11 6 -0.004538844 -0.002125775 -0.000054829 12 6 -0.002364109 -0.000804266 -0.000056640 13 6 -0.001693708 0.000464418 -0.000717631 14 6 -0.000033997 0.000360766 0.000110623 15 6 0.000143855 0.000173673 -0.000124721 16 6 -0.001452631 0.000380293 0.000217304 17 6 -0.000131898 -0.000056848 -0.000030733 18 6 -0.000348550 0.000260603 -0.000174281 19 6 -0.001097796 0.000612319 -0.001069644 20 6 -0.000233717 0.000003604 -0.000227959 21 6 -0.000747566 0.000487624 0.000676651 22 6 -0.000052237 -0.000109916 0.001286764 23 6 -0.000412536 0.000230872 -0.000336380 24 6 0.001410145 -0.000525072 -0.000514672 25 6 0.000354458 -0.000051829 -0.000332286 26 6 -0.000172986 0.000163967 0.000423968 27 6 0.000517394 0.000157828 -0.000315246 28 6 -0.002922326 0.000674224 0.001813430 29 6 0.000413162 -0.000080235 -0.000314701 30 6 -0.000193671 0.000056543 -0.000015035 31 6 -0.000685579 0.000209447 0.000316618 32 1 0.000319048 0.000012540 0.000188485 33 1 -0.000233355 0.000015791 0.000283493 34 1 -0.001167561 -0.001170621 0.000444643 35 1 0.000274931 -0.000290022 0.000119889 36 1 -0.000366181 0.000149952 0.000097901 37 1 0.000166311 -0.000288437 0.000160682 38 1 -0.000442050 0.000181166 -0.000098934 39 1 -0.000098068 0.000032748 -0.000389037 40 1 0.000335328 -0.000236698 0.000086253 41 1 -0.000040814 -0.000168213 -0.000404803 42 1 -0.000313304 0.000137235 -0.000052180 43 1 0.000175270 0.000020375 -0.000196138 44 1 0.000420205 -0.000195415 0.000412467 45 1 -0.000363003 0.000142682 -0.000236498 46 1 -0.000030889 -0.000330158 0.000043072 47 1 0.000159506 0.000262634 0.000016942 48 1 -0.000170089 -0.000038665 -0.000060334 ------------------------------------------------------------------- Cartesian Forces: Max 0.004538844 RMS 0.000878951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832408 RMS 0.000554259 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=-4.84296778D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04608198 RMS(Int)= 0.00048927 Iteration 2 RMS(Cart)= 0.00082800 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00040 0.00000 -0.00131 -0.00131 3.28306 R2 3.24715 -0.00057 0.00000 -0.00180 -0.00180 3.24535 R3 2.56137 -0.00116 0.00000 -0.00215 -0.00215 2.55922 R4 2.53040 0.00284 0.00000 0.00495 0.00495 2.53535 R5 2.64808 0.00196 0.00000 0.00432 0.00432 2.65240 R6 1.83620 0.00090 0.00000 0.00169 0.00169 1.83789 R7 2.54677 0.00138 0.00000 0.00222 0.00222 2.54898 R8 2.54838 -0.00234 0.00000 -0.00441 -0.00441 2.54396 R9 2.73072 0.00205 0.00000 0.00526 0.00526 2.73599 R10 2.49255 0.00026 0.00000 0.00045 0.00045 2.49300 R11 2.56889 0.00016 0.00000 0.00058 0.00059 2.56948 R12 2.48717 0.00383 0.00000 0.00621 0.00621 2.49338 R13 2.45624 0.00067 0.00000 0.00104 0.00104 2.45728 R14 2.60958 0.00038 0.00000 0.00084 0.00084 2.61042 R15 2.18690 0.00112 0.00000 0.00086 0.00086 2.18776 R16 2.04124 0.00037 0.00000 0.00104 0.00104 2.04227 R17 2.04424 -0.00006 0.00000 -0.00018 -0.00018 2.04406 R18 2.93031 0.00002 0.00000 0.00007 0.00007 2.93038 R19 2.06368 -0.00054 0.00000 -0.00155 -0.00155 2.06214 R20 2.06341 -0.00023 0.00000 -0.00067 -0.00067 2.06274 R21 2.94875 -0.00057 0.00000 -0.00212 -0.00212 2.94663 R22 2.88004 0.00061 0.00000 0.00204 0.00204 2.88208 R23 2.89983 0.00001 0.00000 0.00004 0.00004 2.89987 R24 2.84662 -0.00010 0.00000 -0.00030 -0.00030 2.84632 R25 2.06687 -0.00041 0.00000 -0.00118 -0.00118 2.06569 R26 2.06269 0.00015 0.00000 0.00045 0.00045 2.06314 R27 2.06442 -0.00027 0.00000 -0.00079 -0.00079 2.06363 R28 2.06431 0.00004 0.00000 0.00012 0.00012 2.06444 R29 2.58263 0.00025 0.00000 0.00048 0.00048 2.58311 R30 2.04001 0.00024 0.00000 0.00067 0.00067 2.04067 R31 2.78595 -0.00005 0.00000 -0.00013 -0.00013 2.78581 R32 2.71915 -0.00053 0.00000 -0.00134 -0.00134 2.71781 R33 2.64534 0.00092 0.00000 0.00203 0.00203 2.64737 R34 2.64421 0.00105 0.00000 0.00230 0.00230 2.64651 R35 2.61858 -0.00004 0.00000 -0.00008 -0.00008 2.61850 R36 2.05058 -0.00019 0.00000 -0.00054 -0.00054 2.05004 R37 2.64404 0.00083 0.00000 0.00182 0.00182 2.64586 R38 2.04880 -0.00002 0.00000 -0.00006 -0.00006 2.04874 R39 2.64235 0.00067 0.00000 0.00146 0.00146 2.64381 R40 2.62084 -0.00017 0.00000 -0.00037 -0.00037 2.62046 R41 2.04888 0.00004 0.00000 0.00011 0.00011 2.04899 R42 2.04824 -0.00003 0.00000 -0.00009 -0.00009 2.04815 R43 2.63417 0.00053 0.00000 0.00115 0.00115 2.63531 R44 2.63547 0.00008 0.00000 0.00021 0.00021 2.63568 R45 2.62089 -0.00014 0.00000 -0.00032 -0.00032 2.62058 R46 2.04543 -0.00009 0.00000 -0.00024 -0.00024 2.04518 R47 2.61927 -0.00008 0.00000 -0.00019 -0.00019 2.61908 R48 2.62887 -0.00013 0.00000 -0.00028 -0.00028 2.62859 R49 2.04710 0.00007 0.00000 0.00018 0.00018 2.04728 R50 2.61612 0.00028 0.00000 0.00060 0.00060 2.61672 R51 2.04792 -0.00005 0.00000 -0.00015 -0.00015 2.04778 A1 1.56061 0.00028 0.00000 0.00072 0.00073 1.56133 A2 1.87819 -0.00102 0.00000 -0.00634 -0.00634 1.87185 A3 1.91363 -0.00036 0.00000 -0.00207 -0.00207 1.91156 A4 2.10013 0.00138 0.00000 0.00596 0.00596 2.10609 A5 2.26594 -0.00102 0.00000 -0.00365 -0.00365 2.26229 A6 1.78702 0.00188 0.00000 0.00697 0.00697 1.79400 A7 1.78578 0.00081 0.00000 0.00476 0.00475 1.79053 A8 1.95630 -0.00074 0.00000 -0.00261 -0.00260 1.95370 A9 2.01069 -0.00196 0.00000 -0.00810 -0.00810 2.00259 A10 2.12276 0.00097 0.00000 0.00398 0.00398 2.12673 A11 2.14972 0.00099 0.00000 0.00412 0.00412 2.15384 A12 1.92757 -0.00036 0.00000 -0.00151 -0.00152 1.92605 A13 2.14218 -0.00007 0.00000 -0.00080 -0.00080 2.14138 A14 2.21343 0.00043 0.00000 0.00230 0.00230 2.21573 A15 1.94354 -0.00052 0.00000 -0.00196 -0.00196 1.94158 A16 1.91151 -0.00020 0.00000 -0.00360 -0.00360 1.90792 A17 1.85349 0.00054 0.00000 0.00556 0.00556 1.85905 A18 1.92741 0.00044 0.00000 0.00171 0.00170 1.92911 A19 1.92005 -0.00001 0.00000 0.00088 0.00088 1.92093 A20 1.90620 -0.00026 0.00000 -0.00254 -0.00254 1.90366 A21 1.91853 0.00004 0.00000 -0.00219 -0.00222 1.91631 A22 1.92935 -0.00039 0.00000 -0.00463 -0.00466 1.92469 A23 1.86258 0.00034 0.00000 0.00582 0.00582 1.86840 A24 1.92410 -0.00028 0.00000 -0.00413 -0.00414 1.91995 A25 1.90200 -0.00010 0.00000 0.00113 0.00114 1.90314 A26 1.92619 0.00041 0.00000 0.00439 0.00440 1.93059 A27 1.93463 0.00039 0.00000 0.00128 0.00127 1.93590 A28 1.92944 -0.00096 0.00000 -0.00723 -0.00722 1.92221 A29 1.88784 0.00028 0.00000 0.00311 0.00311 1.89095 A30 1.91100 0.00041 0.00000 0.00117 0.00117 1.91217 A31 1.91178 -0.00033 0.00000 -0.00013 -0.00013 1.91165 A32 1.88838 0.00021 0.00000 0.00186 0.00187 1.89025 A33 1.91253 0.00035 0.00000 0.00281 0.00280 1.91534 A34 1.92825 -0.00032 0.00000 -0.00292 -0.00292 1.92533 A35 1.92766 0.00008 0.00000 0.00080 0.00080 1.92845 A36 1.90251 -0.00008 0.00000 -0.00108 -0.00107 1.90143 A37 1.89699 -0.00002 0.00000 0.00165 0.00165 1.89864 A38 1.89539 -0.00001 0.00000 -0.00125 -0.00125 1.89414 A39 1.98712 0.00025 0.00000 0.00114 0.00113 1.98825 A40 2.12727 0.00075 0.00000 0.00300 0.00299 2.13026 A41 2.16861 -0.00100 0.00000 -0.00399 -0.00400 2.16461 A42 1.92652 -0.00019 0.00000 -0.00099 -0.00099 1.92553 A43 2.11383 -0.00023 0.00000 -0.00147 -0.00147 2.11235 A44 2.24248 0.00042 0.00000 0.00255 0.00255 2.24503 A45 1.99416 0.00040 0.00000 0.00174 0.00174 1.99590 A46 2.08438 -0.00016 0.00000 -0.00069 -0.00069 2.08370 A47 2.20452 -0.00024 0.00000 -0.00102 -0.00102 2.20350 A48 2.11273 -0.00031 0.00000 -0.00131 -0.00131 2.11142 A49 2.09032 -0.00009 0.00000 -0.00041 -0.00041 2.08990 A50 2.08013 0.00040 0.00000 0.00173 0.00173 2.08186 A51 2.10617 -0.00027 0.00000 -0.00107 -0.00107 2.10510 A52 2.09520 0.00041 0.00000 0.00229 0.00229 2.09748 A53 2.08160 -0.00014 0.00000 -0.00116 -0.00116 2.08044 A54 2.08888 -0.00046 0.00000 -0.00195 -0.00194 2.08694 A55 2.10596 -0.00027 0.00000 -0.00212 -0.00212 2.10384 A56 2.08829 0.00073 0.00000 0.00408 0.00408 2.09237 A57 2.09159 -0.00037 0.00000 -0.00154 -0.00154 2.09006 A58 2.09516 -0.00064 0.00000 -0.00261 -0.00261 2.09255 A59 2.09642 0.00101 0.00000 0.00415 0.00415 2.10057 A60 2.09064 -0.00070 0.00000 -0.00307 -0.00307 2.08758 A61 2.08812 0.00076 0.00000 0.00407 0.00407 2.09219 A62 2.10442 -0.00006 0.00000 -0.00101 -0.00101 2.10341 A63 2.10404 0.00002 0.00000 0.00020 0.00020 2.10425 A64 2.07975 0.00041 0.00000 0.00252 0.00252 2.08227 A65 2.09937 -0.00043 0.00000 -0.00273 -0.00273 2.09664 A66 2.10405 0.00065 0.00000 0.00258 0.00257 2.10662 A67 2.13002 -0.00013 0.00000 -0.00054 -0.00054 2.12948 A68 2.04840 -0.00052 0.00000 -0.00192 -0.00192 2.04649 A69 2.08858 0.00003 0.00000 0.00015 0.00014 2.08872 A70 2.09148 0.00031 0.00000 0.00195 0.00195 2.09343 A71 2.10304 -0.00033 0.00000 -0.00202 -0.00203 2.10101 A72 2.07210 -0.00051 0.00000 -0.00202 -0.00202 2.07008 A73 2.07311 0.00010 0.00000 0.00043 0.00043 2.07355 A74 2.13796 0.00041 0.00000 0.00158 0.00159 2.13955 A75 2.06519 -0.00028 0.00000 -0.00136 -0.00136 2.06383 A76 2.09184 0.00049 0.00000 0.00283 0.00283 2.09467 A77 2.12615 -0.00020 0.00000 -0.00146 -0.00146 2.12469 A78 2.07831 0.00001 0.00000 0.00008 0.00008 2.07839 A79 2.12669 -0.00027 0.00000 -0.00168 -0.00168 2.12501 A80 2.07819 0.00026 0.00000 0.00160 0.00160 2.07979 A81 2.08081 -0.00040 0.00000 -0.00165 -0.00165 2.07915 A82 2.05438 0.00006 0.00000 0.00017 0.00017 2.05455 A83 2.14793 0.00034 0.00000 0.00147 0.00147 2.14940 A84 3.13963 0.00007 0.00000 0.00458 0.00458 3.14421 A85 3.14433 -0.00009 0.00000 -0.00563 -0.00563 3.13870 D1 -0.00163 -0.00001 0.00000 -0.00150 -0.00150 -0.00314 D2 3.12019 0.00008 0.00000 0.00643 0.00645 3.12665 D3 0.00778 0.00001 0.00000 0.00077 0.00077 0.00856 D4 -3.10728 -0.00007 0.00000 -0.00254 -0.00253 -3.10981 D5 1.10569 0.00056 0.00000 0.04132 0.04133 1.14702 D6 -1.02236 0.00114 0.00000 0.05103 0.05102 -0.97133 D7 -3.11739 0.00066 0.00000 0.04482 0.04482 -3.07257 D8 0.01017 -0.00003 0.00000 -0.00220 -0.00221 0.00797 D9 3.07070 -0.00005 0.00000 0.00037 0.00037 3.07108 D10 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-0.00117 -0.00117 0.01020 D29 3.13769 0.00002 0.00000 0.00066 0.00066 3.13835 D30 0.89196 0.00070 0.00000 0.06186 0.06186 0.95382 D31 3.02314 0.00006 0.00000 0.05187 0.05187 3.07501 D32 -1.14358 0.00033 0.00000 0.05544 0.05544 -1.08815 D33 3.01967 0.00040 0.00000 0.05712 0.05712 3.07679 D34 -1.13234 -0.00025 0.00000 0.04714 0.04714 -1.08521 D35 0.98412 0.00003 0.00000 0.05070 0.05070 1.03482 D36 -1.15813 0.00036 0.00000 0.05563 0.05562 -1.10251 D37 0.97304 -0.00029 0.00000 0.04564 0.04564 1.01868 D38 3.08951 -0.00002 0.00000 0.04921 0.04921 3.13871 D39 -0.98940 -0.00036 0.00000 -0.01748 -0.01747 -1.00687 D40 1.13300 -0.00023 0.00000 -0.02003 -0.02002 1.11298 D41 -3.08559 -0.00036 0.00000 -0.02005 -0.02005 -3.10563 D42 -3.11417 0.00004 0.00000 -0.00888 -0.00888 -3.12306 D43 -0.99177 0.00017 0.00000 -0.01143 -0.01144 -1.00321 D44 1.07283 0.00004 0.00000 -0.01145 -0.01146 1.06137 D45 1.06702 0.00008 0.00000 -0.01045 -0.01045 1.05657 D46 -3.09376 0.00020 0.00000 -0.01300 -0.01300 -3.10676 D47 -1.02916 0.00007 0.00000 -0.01302 -0.01302 -1.04219 D48 -0.04061 0.00006 0.00000 0.02321 0.02322 -0.01739 D49 -3.14056 0.00002 0.00000 0.01969 0.01970 -3.12086 D50 2.03032 0.00024 0.00000 0.02445 0.02445 2.05477 D51 -1.06963 0.00019 0.00000 0.02093 0.02093 -1.04870 D52 -2.13768 0.00009 0.00000 0.02282 0.02282 -2.11486 D53 1.04556 0.00005 0.00000 0.01930 0.01929 1.06485 D54 1.00714 -0.00022 0.00000 0.00344 0.00344 1.01058 D55 3.10364 -0.00030 0.00000 0.00206 0.00206 3.10570 D56 -1.08216 -0.00047 0.00000 -0.00087 -0.00088 -1.08304 D57 -1.12605 0.00046 0.00000 0.01089 0.01089 -1.11515 D58 0.97045 0.00038 0.00000 0.00951 0.00951 0.97996 D59 3.06784 0.00021 0.00000 0.00657 0.00657 3.07441 D60 3.08899 0.00015 0.00000 0.00800 0.00800 3.09699 D61 -1.09770 0.00007 0.00000 0.00662 0.00662 -1.09108 D62 0.99969 -0.00010 0.00000 0.00368 0.00368 1.00337 D63 2.36727 0.00000 0.00000 0.01515 0.01515 2.38242 D64 -0.79620 0.00012 0.00000 0.02400 0.02400 -0.77220 D65 -1.77963 0.00013 0.00000 0.01279 0.01279 -1.76684 D66 1.34009 0.00025 0.00000 0.02164 0.02164 1.36173 D67 0.30300 0.00010 0.00000 0.01441 0.01441 0.31741 D68 -2.86047 0.00021 0.00000 0.02326 0.02326 -2.83721 D69 -0.01238 -0.00001 0.00000 0.00002 0.00002 -0.01236 D70 -3.13746 -0.00003 0.00000 -0.00197 -0.00197 -3.13943 D71 3.10020 0.00006 0.00000 0.00355 0.00356 3.10376 D72 -0.02487 0.00004 0.00000 0.00157 0.00157 -0.02331 D73 2.84636 0.00001 0.00000 0.00168 0.00169 2.84804 D74 -0.29833 0.00003 0.00000 0.00267 0.00267 -0.29566 D75 -0.31252 0.00004 0.00000 0.00379 0.00378 -0.30874 D76 2.82598 0.00006 0.00000 0.00477 0.00477 2.83075 D77 3.12487 0.00003 0.00000 0.00152 0.00152 3.12639 D78 -0.03929 0.00010 0.00000 0.00458 0.00458 -0.03471 D79 -0.01365 0.00001 0.00000 0.00055 0.00055 -0.01310 D80 3.10537 0.00008 0.00000 0.00361 0.00361 3.10898 D81 -3.12819 -0.00004 0.00000 -0.00179 -0.00178 -3.12997 D82 0.00702 -0.00006 0.00000 -0.00262 -0.00262 0.00440 D83 0.01037 -0.00002 0.00000 -0.00083 -0.00083 0.00955 D84 -3.13761 -0.00004 0.00000 -0.00166 -0.00166 -3.13927 D85 0.00699 0.00001 0.00000 0.00034 0.00034 0.00733 D86 3.13807 0.00003 0.00000 0.00126 0.00126 3.13933 D87 -3.11220 -0.00007 0.00000 -0.00274 -0.00274 -3.11494 D88 0.01887 -0.00004 0.00000 -0.00181 -0.00181 0.01706 D89 3.14101 -0.00002 0.00000 -0.00081 -0.00080 3.14020 D90 0.00305 -0.00002 0.00000 -0.00097 -0.00097 0.00208 D91 0.00982 -0.00004 0.00000 -0.00168 -0.00168 0.00814 D92 -3.12813 -0.00004 0.00000 -0.00185 -0.00185 -3.12998 D93 3.13897 0.00001 0.00000 0.00053 0.00053 3.13949 D94 -0.00047 0.00004 0.00000 0.00177 0.00177 0.00131 D95 -0.00627 0.00001 0.00000 0.00070 0.00069 -0.00557 D96 3.13748 0.00004 0.00000 0.00194 0.00194 3.13942 D97 -0.00052 0.00001 0.00000 0.00021 0.00021 -0.00031 D98 -3.13565 0.00002 0.00000 0.00103 0.00103 -3.13462 D99 3.13889 -0.00002 0.00000 -0.00104 -0.00104 3.13785 D100 0.00376 -0.00001 0.00000 -0.00022 -0.00022 0.00354 D101 -3.10374 -0.00005 0.00000 -0.00296 -0.00296 -3.10670 D102 0.02393 0.00009 0.00000 0.00326 0.00327 0.02719 D103 -0.00189 0.00000 0.00000 0.00043 0.00043 -0.00147 D104 3.12577 0.00014 0.00000 0.00665 0.00666 3.13243 D105 -0.02753 0.00008 0.00000 0.00403 0.00403 -0.02350 D106 3.10060 0.00006 0.00000 0.00291 0.00291 3.10351 D107 -3.12874 0.00002 0.00000 0.00052 0.00052 -3.12822 D108 -0.00061 -0.00001 0.00000 -0.00061 -0.00061 -0.00122 D109 -3.14080 -0.00002 0.00000 -0.00102 -0.00102 3.14136 D110 0.00323 0.00000 0.00000 -0.00006 -0.00006 0.00317 D111 0.01481 -0.00017 0.00000 -0.00732 -0.00731 0.00750 D112 -3.12434 -0.00014 0.00000 -0.00635 -0.00635 -3.13069 D113 -3.14109 0.00002 0.00000 0.00081 0.00081 -3.14028 D114 -0.00174 0.00004 0.00000 0.00154 0.00154 -0.00020 D115 -0.00193 -0.00000 0.00000 -0.00016 -0.00016 -0.00209 D116 3.13741 0.00001 0.00000 0.00057 0.00057 3.13799 D117 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D118 3.14034 -0.00001 0.00000 -0.00045 -0.00046 3.13988 D119 -3.13990 -0.00002 0.00000 -0.00075 -0.00075 -3.14066 D120 0.00103 -0.00003 0.00000 -0.00121 -0.00121 -0.00017 D121 3.13020 -0.00002 0.00000 -0.00073 -0.00073 3.12947 D122 0.00188 0.00001 0.00000 0.00040 0.00040 0.00228 D123 -0.01075 -0.00001 0.00000 -0.00029 -0.00029 -0.01104 D124 -3.13907 0.00002 0.00000 0.00084 0.00084 -3.13823 Item Value Threshold Converged? Maximum Force 0.003832 0.000002 NO RMS Force 0.000554 0.000001 NO Maximum Displacement 0.211275 0.000006 NO RMS Displacement 0.046173 0.000004 NO Predicted change in Energy=-2.519847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985624 7.880325 6.636968 2 9 0 -1.999614 10.840956 2.914330 3 9 0 2.335706 9.544659 -0.061374 4 8 0 1.081133 8.374078 4.425167 5 7 0 1.133037 11.129535 5.068270 6 7 0 2.174475 10.847022 5.877608 7 7 0 2.731927 12.474741 4.418023 8 7 0 -0.487049 7.356860 6.481763 9 7 0 3.741813 4.317346 12.054381 10 6 0 3.107306 11.678189 5.454074 11 6 0 1.486493 12.096813 4.201256 12 6 0 -0.092213 10.362145 5.146179 13 6 0 -0.060136 9.152395 4.176587 14 6 0 -1.349221 8.293024 4.353023 15 6 0 -1.327043 7.074223 3.420895 16 6 0 -1.474099 7.832928 5.781790 17 6 0 -2.209289 7.207921 8.013384 18 6 0 -0.882561 7.001897 7.756821 19 6 0 2.959485 4.772682 11.332627 20 6 0 0.108697 6.438138 8.691069 21 6 0 -0.143848 6.390897 10.068236 22 6 0 0.785611 5.843015 10.937692 23 6 0 1.991310 5.340623 10.433454 24 6 0 2.260021 5.392229 9.061429 25 6 0 1.321281 5.938814 8.199501 26 6 0 0.051500 9.665239 2.744612 27 6 0 1.160262 9.349846 1.959795 28 6 0 1.259796 9.861659 0.674797 29 6 0 0.294310 10.689677 0.124249 30 6 0 -0.815551 11.012149 0.898243 31 6 0 -0.914749 10.497622 2.179978 32 1 0 4.086806 11.716036 5.909174 33 1 0 0.810121 12.485390 3.451894 34 1 0 0.982696 7.993817 5.314887 35 1 0 -2.214349 8.918039 4.116780 36 1 0 -2.764727 6.984736 8.912168 37 1 0 -1.065153 6.801003 10.468080 38 1 0 0.589864 5.808957 12.003475 39 1 0 3.197121 5.002719 8.679608 40 1 0 1.517973 5.977157 7.134353 41 1 0 1.940618 8.714256 2.357746 42 1 0 0.416040 11.068827 -0.883289 43 1 0 -1.603476 11.655769 0.525152 44 1 0 -0.939707 11.011355 4.920182 45 1 0 -0.174978 10.013519 6.177249 46 1 0 -0.439682 6.471262 3.623328 47 1 0 -2.216318 6.460289 3.578372 48 1 0 -1.305376 7.392235 2.375977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.857529 0.000000 3 F 8.715179 5.415737 0.000000 4 O 4.655574 4.226005 4.803464 0.000000 5 N 5.475541 3.812642 5.501953 2.829985 0.000000 6 N 6.000379 5.118991 6.082240 3.069272 1.348865 7 N 7.663078 5.226646 5.367250 4.420476 2.188344 8 N 2.557535 5.210889 7.454332 2.779121 4.342317 9 N 9.343532 12.611979 13.270021 9.041084 10.100365 10 C 7.276456 5.764711 5.963848 4.010134 2.085092 11 C 6.611452 3.922537 5.040304 3.751428 1.346206 12 C 4.093130 2.974659 5.803593 2.418473 1.447823 13 C 4.028662 2.864630 4.884081 1.403590 2.475448 14 C 2.839814 2.997467 5.884911 2.432774 3.836531 15 C 3.707265 3.859694 5.625387 2.915046 5.021094 16 C 1.737321 4.188881 7.182424 2.943209 4.263084 17 C 1.717366 6.264444 9.556099 5.006205 5.934972 18 C 2.539406 6.279801 8.828763 4.103522 5.322437 19 C 8.188466 11.501492 12.368675 8.013192 9.109756 20 C 3.984226 7.563101 9.550670 4.784497 6.015243 21 C 4.697626 8.627008 10.895109 6.105555 7.006053 22 C 6.071991 9.854503 11.708306 6.993325 7.906839 23 C 6.755240 10.135007 11.310789 6.791891 7.939354 24 C 6.291695 9.253104 10.023669 5.637031 7.080401 25 C 4.975983 7.936774 9.070460 4.498198 6.064951 26 C 5.249807 2.370271 3.620179 2.356163 2.951824 27 C 6.420577 3.622066 2.346219 2.652630 3.581990 28 C 7.582662 4.074100 1.341648 4.038576 4.574514 29 C 7.814470 3.615180 2.347939 4.947624 5.033913 30 C 6.888432 2.344337 3.606219 4.795417 4.604335 31 C 5.568081 1.354283 4.061682 3.678839 3.596522 32 H 8.078467 6.839544 6.590043 4.733395 3.126636 33 H 6.764540 3.299659 4.828909 4.233627 2.134312 34 H 4.184298 4.771064 5.756729 0.972568 3.148992 35 H 2.832501 2.278071 6.209077 3.354281 4.123232 36 H 2.455079 7.171464 10.634476 6.070756 6.866402 37 H 4.419340 8.617052 11.400127 6.602871 7.261279 38 H 6.773040 10.706959 12.750060 8.015731 8.757891 39 H 7.118943 9.712338 9.888176 5.826126 7.405409 40 H 4.914451 7.337476 8.073057 3.643590 5.564519 41 H 6.578377 4.511992 2.588012 2.264656 3.719233 42 H 8.848284 4.506575 2.585295 5.990302 5.994899 43 H 7.315641 2.555194 4.507544 5.760793 5.329667 44 H 4.115396 2.275056 6.139660 3.359176 2.081384 45 H 3.558313 3.828915 6.741201 2.708389 2.046028 46 H 4.189189 4.693644 5.543066 2.564475 5.124529 47 H 3.458807 4.436007 6.594089 3.905487 5.936314 48 H 4.606247 3.558858 4.881710 3.295242 5.211689 6 7 8 9 10 6 N 0.000000 7 N 2.256238 0.000000 8 N 4.430569 6.388547 0.000000 9 N 9.123911 11.219488 7.627319 0.000000 10 C 1.319239 1.359708 5.713967 9.907000 0.000000 11 C 2.201239 1.319441 5.618072 11.281762 2.090894 12 C 2.430631 3.601255 3.312314 9.947995 3.473282 13 C 3.280049 4.346480 2.952971 9.994607 4.247858 14 C 4.611257 5.843522 2.480177 10.051645 5.703708 15 C 5.703514 6.828989 3.186594 10.384158 6.707739 16 C 4.733502 6.410690 1.300335 8.883156 5.990217 17 C 6.084569 8.067318 2.309579 7.752464 7.402671 18 C 5.259458 7.359628 1.381377 6.860078 6.564251 19 C 8.201894 10.353030 6.487484 1.157712 9.070019 20 C 5.623278 7.847345 2.465765 5.386015 6.850396 21 C 6.541639 8.786816 3.730101 4.831433 7.734077 22 C 7.250757 9.501264 4.875109 3.509102 8.337240 23 C 7.149106 9.361066 5.081667 2.595912 8.136609 24 C 6.316549 8.482091 4.249805 3.508396 7.296861 25 C 5.496329 7.681656 2.869065 4.832001 6.608153 26 C 3.964756 4.228273 4.425488 11.352980 4.553142 27 C 4.315023 4.275277 5.209014 11.571134 4.628407 28 C 5.373715 4.796572 6.560971 12.899409 5.436411 29 C 6.054826 5.250232 7.220539 13.957791 6.107139 30 C 5.810473 5.206979 6.681673 13.785840 6.048803 31 C 4.830926 4.713395 5.343470 12.545247 5.318869 32 H 2.100760 2.152872 6.344322 9.624095 1.080725 33 H 3.229520 2.151013 6.096276 12.219433 3.152358 34 H 3.142892 4.893143 1.981784 8.157815 4.255342 35 H 5.107178 6.099715 3.318733 10.938362 6.142215 36 H 6.965739 8.975004 3.351591 7.702177 8.274520 37 H 6.923720 9.122078 4.066190 5.638424 8.144729 38 H 8.088222 10.322799 5.834813 3.487446 9.147680 39 H 6.561470 8.614443 4.893426 3.486476 7.414447 40 H 5.072079 7.146378 2.519835 5.648638 6.152323 41 H 4.122233 4.360293 4.974295 10.798234 4.442218 42 H 6.989349 5.953472 8.296882 14.967517 6.912048 43 H 6.601195 5.883952 7.430225 14.674730 6.818083 44 H 3.262177 3.984289 3.999846 10.845422 4.136185 45 H 2.510865 4.195544 2.692202 9.073495 3.750666 46 H 5.573407 6.836110 2.992854 9.654372 6.560856 47 H 6.618835 7.833503 3.496268 10.579899 7.686723 48 H 6.025474 6.804531 4.186692 11.340219 6.878652 11 12 13 14 15 11 C 0.000000 12 C 2.528688 0.000000 13 C 3.325999 1.550689 0.000000 14 C 4.746906 2.547632 1.559290 0.000000 15 C 5.809592 3.913035 2.548513 1.534545 0.000000 16 C 5.426224 2.951364 2.513357 1.506207 2.484167 17 C 7.217506 4.759412 4.808414 3.913490 4.678374 18 C 6.649258 4.327976 4.256654 3.670235 4.359249 19 C 10.328070 8.878462 8.916776 8.925952 9.287998 20 C 7.353730 5.291922 5.270317 4.938094 5.499153 21 C 8.344875 6.324565 6.507258 6.142855 6.786311 22 C 9.218503 7.398292 7.574947 7.342882 7.904518 23 C 9.205501 7.583669 7.608313 7.539726 7.949391 24 C 8.316914 6.749981 6.586627 6.603811 6.892877 25 C 7.343992 5.557572 5.330972 5.241115 5.580130 26 C 3.177038 2.504767 1.525130 2.536134 3.011827 27 C 3.560394 3.570223 2.538213 3.625178 3.674229 28 C 4.181293 4.698050 3.808912 4.774613 4.690692 29 C 4.474742 5.047422 4.348599 5.131049 5.154432 30 C 4.169628 4.357831 3.844070 4.428763 4.704536 31 C 3.522632 3.081115 2.554691 3.125883 3.664631 32 H 3.134262 4.458629 5.174093 6.609765 7.552994 33 H 1.081672 2.862338 3.520140 4.801117 5.818003 34 H 4.281187 2.606314 1.930163 2.540186 3.125340 35 H 4.879342 2.765605 2.167749 1.093116 2.161302 36 H 8.148552 5.721180 5.868500 4.949857 5.677061 37 H 8.592414 6.476957 6.791317 6.300853 7.057340 38 H 10.060601 8.259495 8.535881 8.274059 8.884599 39 H 8.562013 7.213064 6.935902 7.086231 7.239700 40 H 6.786327 5.076776 4.617461 4.617341 4.804939 41 H 3.878975 3.824042 2.739190 3.870608 3.807572 42 H 5.296717 6.091979 5.431555 6.183865 6.125455 43 H 4.822465 5.031031 4.688470 5.101499 5.426998 44 H 2.753456 1.091235 2.186849 2.806901 4.230709 45 H 3.317401 1.091557 2.181141 2.768890 4.190966 46 H 5.974192 4.192706 2.763806 2.162991 1.091765 47 H 6.772680 4.711086 3.500630 2.170451 1.092027 48 H 5.767082 4.238650 2.809089 2.173029 1.092454 16 17 18 19 20 16 C 0.000000 17 C 2.431285 0.000000 18 C 2.222899 1.366922 0.000000 19 C 7.735215 6.607872 5.702376 0.000000 20 C 3.593687 2.534734 1.474189 4.228305 0.000000 21 C 4.714089 3.025887 2.502330 3.721287 1.400928 22 C 5.970709 4.402723 3.774088 2.455059 2.420681 23 C 6.313369 5.195052 4.264191 1.438204 2.790104 24 C 5.536849 4.936584 3.764154 2.455896 2.420597 25 C 4.152968 3.756354 2.486570 3.722909 1.400473 26 C 3.861252 6.237750 5.752226 10.302789 6.765929 27 C 4.883498 7.251735 6.579628 10.584782 7.409041 28 C 6.137696 8.540008 7.932402 11.932140 8.792391 29 C 6.579974 8.979370 8.558090 12.951514 9.565586 30 C 5.864313 8.187788 7.945232 12.730208 9.083168 31 C 4.515143 6.821040 6.581969 11.469769 7.740876 32 H 6.783688 8.024438 7.094471 8.882278 7.170809 33 H 5.682560 7.601033 7.174000 11.234392 8.031825 34 H 2.505939 4.253033 3.228953 7.106095 3.818719 35 H 2.120777 4.255355 4.323790 9.799030 5.698295 36 H 3.490618 1.079878 2.208544 6.596847 2.933294 37 H 4.815955 2.738643 2.724816 4.589034 2.160408 38 H 6.860449 5.070817 4.650291 2.671892 3.405793 39 H 6.182858 5.876737 4.635953 2.673555 3.405720 40 H 3.771712 4.022431 2.683304 4.599371 2.149867 41 H 4.915395 7.174748 6.328706 9.855078 6.974785 42 H 7.646368 10.047374 9.637312 13.976377 10.639834 43 H 6.501007 8.730634 8.629907 13.601434 9.840600 44 H 3.336217 5.064173 4.911776 9.759312 6.019390 45 H 2.568867 3.921886 3.473556 7.991817 4.379852 46 H 2.753745 4.790278 4.190880 8.594928 5.097432 47 H 2.700014 4.497592 4.419466 9.474461 5.616570 48 H 3.438349 5.712388 5.411527 10.260247 6.541429 21 22 23 24 25 21 C 0.000000 22 C 1.385648 0.000000 23 C 2.407355 1.400130 0.000000 24 C 2.790983 2.428468 1.399044 0.000000 25 C 2.417261 2.791739 2.407762 1.386689 0.000000 26 C 8.024646 9.070549 9.032356 7.939669 6.727139 27 C 8.729427 9.645769 9.411026 8.203987 7.113017 28 C 10.112027 11.031834 10.779901 9.555723 8.486087 29 C 10.842249 11.860104 11.737628 10.573559 9.425236 30 C 10.290574 11.405007 11.443991 10.376909 9.144023 31 C 8.926595 10.062512 10.156756 9.137755 7.875102 32 H 7.972035 8.406917 8.093585 7.298245 6.802208 33 H 9.045932 10.007943 10.059080 9.158713 8.103007 34 H 5.141282 6.023349 5.852903 4.736707 3.557904 35 H 6.789201 8.061040 8.389627 7.543267 6.168069 36 H 2.925430 4.243956 5.257119 5.273182 4.277535 37 H 1.084834 2.136259 3.387606 3.875577 3.403657 38 H 2.149916 1.084145 2.156004 3.408625 3.875829 39 H 3.875229 3.408875 2.155026 1.084280 2.150710 40 H 3.397131 3.875530 3.393124 2.146252 1.083836 41 H 8.318332 9.121049 8.752201 7.488474 6.497135 42 H 11.921929 12.929860 12.781333 11.598337 10.470605 43 H 10.996356 12.162106 12.287311 11.270606 10.006669 44 H 6.963080 8.117813 8.434704 7.678721 6.449548 45 H 5.316402 6.401378 6.681619 5.966911 4.788686 46 H 6.452194 7.442846 7.318872 6.166494 4.932125 47 H 6.813096 7.971963 8.120956 7.158371 5.843062 48 H 7.843639 8.948479 8.944282 7.836284 6.551732 26 27 28 29 30 26 C 0.000000 27 C 1.394548 0.000000 28 C 2.404724 1.386751 0.000000 29 C 2.823957 2.431923 1.385958 0.000000 30 C 2.444386 2.791770 2.383406 1.390988 0.000000 31 C 1.394744 2.381500 2.720049 2.392641 1.384710 32 H 5.523034 5.455374 6.231324 6.992982 7.045423 33 H 3.004831 3.490071 3.846874 3.816264 3.366658 34 H 3.204230 3.623118 5.009596 5.889334 5.643648 35 H 2.752313 4.028281 4.980698 5.037100 4.086675 36 H 7.290746 8.326751 9.608733 10.015579 9.178362 37 H 8.312804 9.156418 10.520523 11.133947 10.458386 38 H 10.044266 10.664838 12.050400 12.846198 12.344010 39 H 8.176686 8.258462 9.562402 10.675298 10.619060 40 H 5.917965 6.187006 7.542007 8.535031 8.347787 41 H 2.150070 1.082264 2.147643 3.406043 3.873878 42 H 3.906995 3.404686 2.144017 1.083376 2.166538 43 H 3.409862 3.874755 3.382241 2.166945 1.083637 44 H 2.743651 3.991788 4.917612 4.962585 4.023854 45 H 3.457685 4.473282 5.688464 6.108702 5.410684 46 H 3.348864 3.689635 4.803837 5.529676 5.309145 47 H 4.013709 4.729759 5.664224 6.010153 5.464857 48 H 2.672743 3.175661 3.946160 4.301442 3.940483 31 32 33 34 35 31 C 0.000000 32 H 6.356649 0.000000 33 H 2.923041 4.167348 0.000000 34 H 4.438129 4.882990 4.865671 0.000000 35 H 2.816957 7.123624 4.723928 3.537054 0.000000 36 H 7.815700 8.851366 8.535299 5.291678 5.199646 37 H 9.076357 8.454812 9.222569 5.672027 6.792754 38 H 10.988564 9.179471 10.851397 7.047350 8.929163 39 H 9.452335 7.316794 9.434889 5.017140 8.089076 40 H 7.134324 6.405833 7.511235 2.768374 5.628922 41 H 3.371219 5.121469 4.086151 3.190819 4.516579 42 H 3.388344 7.747963 4.577746 6.942202 6.045290 43 H 2.134033 7.833941 3.883239 6.560468 4.557206 44 H 2.788057 5.171123 2.718556 3.599578 2.579174 45 H 4.093873 4.597090 3.808954 2.482554 3.099136 46 H 4.303548 7.295329 6.145009 2.683785 3.062622 47 H 4.466503 8.531405 6.743677 3.949795 2.516033 48 H 3.135991 7.762368 5.619000 3.772846 2.486907 36 37 38 39 40 36 H 0.000000 37 H 2.311530 0.000000 38 H 4.710829 2.465902 0.000000 39 H 6.286979 4.959782 4.300687 0.000000 40 H 4.745246 4.297092 4.959640 2.481307 0.000000 41 H 8.251785 8.858482 10.163926 7.437758 5.521441 42 H 11.079172 12.217276 13.919954 11.661092 9.561482 43 H 9.670010 11.077922 13.067052 11.567367 9.255896 44 H 5.956536 6.965772 8.920626 8.206725 6.023777 45 H 4.833229 5.433590 7.225526 6.537658 4.480440 46 H 5.800114 6.881175 8.469089 6.399135 4.050166 47 H 5.387502 6.993522 8.904002 7.579739 5.179126 48 H 6.709512 8.117228 9.939186 8.106666 5.711032 41 42 43 44 45 41 H 0.000000 42 H 4.286333 0.000000 43 H 4.956965 2.531136 0.000000 44 H 4.487651 5.960002 4.491341 0.000000 45 H 4.555484 7.163391 6.056715 1.777837 0.000000 46 H 3.506928 6.494571 6.150790 4.748083 4.374947 47 H 4.883688 6.933567 6.057288 4.913490 4.852491 48 H 3.504933 5.206094 4.657482 4.439000 4.753799 46 47 48 46 H 0.000000 47 H 1.777239 0.000000 48 H 1.775810 1.773158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366180 0.0728115 0.0651904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.3867198698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.024733 -0.010458 0.014444 Rot= 1.000000 0.000458 0.000337 -0.000380 Ang= 0.08 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= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1269 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3113 1501. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87801372 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 0.000669556 -0.000265428 -0.000350007 2 9 -0.000092265 -0.000425714 -0.000054841 3 9 0.000597876 -0.000222158 -0.000334889 4 8 0.001910592 0.001681685 -0.001867284 5 7 0.002337411 0.000457867 0.000891671 6 7 -0.000308449 -0.001057135 0.000948832 7 7 0.000585265 0.001162105 -0.000575360 8 7 -0.000609824 -0.000748175 0.001053734 9 7 -0.000123928 -0.000123510 0.000112710 10 6 -0.002128620 -0.000011067 -0.001095732 11 6 0.000051962 -0.000282176 0.000452483 12 6 -0.000349525 -0.000088788 -0.000413616 13 6 -0.000304470 0.000276922 0.000243447 14 6 0.000443978 -0.000034895 -0.000449870 15 6 -0.000176296 0.000048004 -0.000039313 16 6 -0.001812884 0.000859152 0.000043030 17 6 0.000346962 -0.000032902 -0.000107880 18 6 0.000103416 -0.000145089 0.000511990 19 6 0.000394023 0.000185857 -0.000149683 20 6 0.000186796 -0.000099993 0.000017716 21 6 -0.000099520 0.000070030 -0.000267080 22 6 0.000352021 -0.000184529 0.000081466 23 6 -0.000497727 0.000066676 -0.000010169 24 6 0.000298284 -0.000179944 0.000237119 25 6 -0.000399293 0.000242045 0.000077305 26 6 -0.000056972 -0.000531713 0.000187542 27 6 -0.000121894 -0.000149203 0.000141177 28 6 -0.000939545 0.000356485 0.000708596 29 6 0.000408527 -0.000117369 -0.000252135 30 6 -0.000089887 -0.000031814 0.000133538 31 6 -0.000349719 -0.000254727 0.000136983 32 1 -0.000189864 -0.000053886 -0.000055485 33 1 0.000321673 0.000189722 -0.000000148 34 1 -0.000552643 -0.000919566 0.000497022 35 1 -0.000148384 0.000245267 -0.000198122 36 1 -0.000033919 0.000045927 -0.000100772 37 1 0.000024702 -0.000038808 -0.000009473 38 1 -0.000003551 0.000005205 -0.000068051 39 1 -0.000076322 0.000030093 0.000019738 40 1 0.000081333 -0.000082672 0.000008595 41 1 0.000078775 -0.000052232 0.000020517 42 1 -0.000102057 0.000036499 0.000045713 43 1 0.000033483 -0.000003099 -0.000039270 44 1 0.000280475 0.000278005 0.000003196 45 1 0.000141290 -0.000006539 -0.000181704 46 1 -0.000008399 -0.000027306 -0.000016068 47 1 -0.000047588 -0.000088532 -0.000007213 48 1 -0.000024853 0.000021424 0.000070043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337411 RMS 0.000533397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830313 RMS 0.000439965 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= -1.34D-04 DEPred=-2.52D-04 R= 5.33D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 5.0454D-01 6.0683D-01 Trust test= 5.33D-01 RLast= 2.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00218 0.00274 0.00309 0.00535 0.00695 Eigenvalues --- 0.01027 0.01106 0.01246 0.01281 0.01476 Eigenvalues --- 0.01574 0.01596 0.01696 0.01708 0.01793 Eigenvalues --- 0.02018 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02178 0.02186 0.02186 0.02203 0.02209 Eigenvalues --- 0.02215 0.02216 0.02228 0.02239 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02282 0.02368 Eigenvalues --- 0.02461 0.02521 0.02558 0.04232 0.04465 Eigenvalues --- 0.04648 0.05086 0.05389 0.05598 0.05661 Eigenvalues --- 0.05790 0.06424 0.07321 0.09355 0.12585 Eigenvalues --- 0.15333 0.15995 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 0.16390 Eigenvalues --- 0.17204 0.17491 0.18282 0.21958 0.22068 Eigenvalues --- 0.22381 0.22879 0.23426 0.23547 0.23676 Eigenvalues --- 0.23842 0.24498 0.24580 0.24707 0.24969 Eigenvalues --- 0.24988 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26483 0.27552 0.28943 0.29011 Eigenvalues --- 0.30718 0.31173 0.32849 0.33558 0.34478 Eigenvalues --- 0.34535 0.34542 0.34574 0.34633 0.34789 Eigenvalues --- 0.35264 0.35380 0.35492 0.35500 0.35529 Eigenvalues --- 0.35549 0.35604 0.35718 0.35783 0.36027 Eigenvalues --- 0.36133 0.38168 0.39772 0.41898 0.42540 Eigenvalues --- 0.43055 0.43203 0.44869 0.45766 0.45934 Eigenvalues --- 0.46726 0.46816 0.46868 0.47041 0.47223 Eigenvalues --- 0.47803 0.48013 0.48162 0.49515 0.52285 Eigenvalues --- 0.52714 0.53819 0.54211 0.56486 0.59357 Eigenvalues --- 0.62339 0.64705 1.29515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.92614124D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91289 0.08711 Iteration 1 RMS(Cart)= 0.05727491 RMS(Int)= 0.00058863 Iteration 2 RMS(Cart)= 0.00108576 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28306 -0.00070 0.00011 -0.00245 -0.00233 3.28073 R2 3.24535 0.00014 0.00016 -0.00119 -0.00104 3.24431 R3 2.55922 -0.00006 0.00019 -0.00173 -0.00154 2.55769 R4 2.53535 0.00072 -0.00043 0.00464 0.00421 2.53956 R5 2.65240 0.00044 -0.00038 0.00397 0.00359 2.65599 R6 1.83789 0.00087 -0.00015 0.00241 0.00227 1.84015 R7 2.54898 -0.00100 -0.00019 0.00047 0.00028 2.54926 R8 2.54396 0.00033 0.00038 -0.00296 -0.00257 2.54139 R9 2.73599 0.00076 -0.00046 0.00537 0.00491 2.74090 R10 2.49300 0.00000 -0.00004 0.00033 0.00029 2.49329 R11 2.56948 -0.00003 -0.00005 0.00040 0.00035 2.56983 R12 2.49338 -0.00064 -0.00054 0.00409 0.00355 2.49693 R13 2.45728 0.00096 -0.00009 0.00183 0.00174 2.45901 R14 2.61042 0.00010 -0.00007 0.00080 0.00073 2.61115 R15 2.18776 0.00003 -0.00008 0.00068 0.00060 2.18836 R16 2.04227 -0.00020 -0.00009 0.00042 0.00033 2.04261 R17 2.04406 -0.00013 0.00002 -0.00039 -0.00038 2.04369 R18 2.93038 0.00041 -0.00001 0.00108 0.00107 2.93145 R19 2.06214 -0.00005 0.00013 -0.00129 -0.00116 2.06098 R20 2.06274 -0.00018 0.00006 -0.00087 -0.00081 2.06193 R21 2.94663 0.00115 0.00018 0.00130 0.00149 2.94812 R22 2.88208 -0.00117 -0.00018 -0.00108 -0.00126 2.88082 R23 2.89987 0.00002 -0.00000 0.00009 0.00008 2.89995 R24 2.84632 0.00127 0.00003 0.00249 0.00252 2.84884 R25 2.06569 0.00030 0.00010 -0.00031 -0.00021 2.06548 R26 2.06314 0.00000 -0.00004 0.00035 0.00031 2.06345 R27 2.06363 0.00009 0.00007 -0.00043 -0.00036 2.06327 R28 2.06444 -0.00006 -0.00001 -0.00003 -0.00004 2.06440 R29 2.58311 -0.00035 -0.00004 -0.00015 -0.00020 2.58291 R30 2.04067 -0.00008 -0.00006 0.00037 0.00031 2.04099 R31 2.78581 0.00016 0.00001 0.00020 0.00021 2.78603 R32 2.71781 0.00013 0.00012 -0.00080 -0.00068 2.71713 R33 2.64737 -0.00013 -0.00018 0.00136 0.00118 2.64855 R34 2.64651 -0.00017 -0.00020 0.00152 0.00132 2.64783 R35 2.61850 0.00021 0.00001 0.00023 0.00023 2.61873 R36 2.05004 -0.00004 0.00005 -0.00049 -0.00044 2.04960 R37 2.64586 -0.00027 -0.00016 0.00098 0.00082 2.64668 R38 2.04874 -0.00007 0.00001 -0.00017 -0.00017 2.04857 R39 2.64381 -0.00017 -0.00013 0.00086 0.00073 2.64454 R40 2.62046 0.00024 0.00003 0.00006 0.00009 2.62055 R41 2.04899 -0.00009 -0.00001 -0.00008 -0.00009 2.04890 R42 2.04815 0.00000 0.00001 -0.00006 -0.00006 2.04810 R43 2.63531 -0.00041 -0.00010 0.00025 0.00015 2.63546 R44 2.63568 -0.00024 -0.00002 -0.00022 -0.00023 2.63545 R45 2.62058 -0.00024 0.00003 -0.00059 -0.00056 2.62001 R46 2.04518 0.00010 0.00002 -0.00001 0.00002 2.04520 R47 2.61908 -0.00009 0.00002 -0.00025 -0.00024 2.61885 R48 2.62859 0.00020 0.00002 0.00010 0.00013 2.62872 R49 2.04728 -0.00004 -0.00002 0.00006 0.00005 2.04733 R50 2.61672 -0.00000 -0.00005 0.00047 0.00041 2.61714 R51 2.04778 -0.00001 0.00001 -0.00014 -0.00013 2.04765 A1 1.56133 0.00049 -0.00006 0.00179 0.00173 1.56306 A2 1.87185 -0.00021 0.00055 -0.00575 -0.00520 1.86665 A3 1.91156 0.00071 0.00018 0.00036 0.00054 1.91210 A4 2.10609 -0.00040 -0.00052 0.00366 0.00313 2.10922 A5 2.26229 -0.00030 0.00032 -0.00344 -0.00314 2.25915 A6 1.79400 -0.00141 -0.00061 0.00121 0.00060 1.79460 A7 1.79053 -0.00131 -0.00041 -0.00007 -0.00049 1.79005 A8 1.95370 0.00071 0.00023 0.00021 0.00044 1.95413 A9 2.00259 0.00167 0.00071 -0.00126 -0.00056 2.00204 A10 2.12673 -0.00089 -0.00035 0.00033 -0.00001 2.12672 A11 2.15384 -0.00078 -0.00036 0.00092 0.00056 2.15440 A12 1.92605 0.00033 0.00013 -0.00022 -0.00009 1.92596 A13 2.14138 0.00019 0.00007 0.00042 0.00049 2.14186 A14 2.21573 -0.00052 -0.00020 -0.00024 -0.00045 2.21528 A15 1.94158 0.00123 0.00017 0.00242 0.00259 1.94417 A16 1.90792 -0.00051 0.00031 -0.00308 -0.00277 1.90514 A17 1.85905 -0.00052 -0.00048 0.00054 0.00005 1.85911 A18 1.92911 0.00006 -0.00015 0.00397 0.00382 1.93293 A19 1.92093 -0.00051 -0.00008 -0.00240 -0.00248 1.91845 A20 1.90366 0.00022 0.00022 -0.00168 -0.00146 1.90220 A21 1.91631 -0.00057 0.00019 -0.00130 -0.00111 1.91521 A22 1.92469 0.00152 0.00041 0.00523 0.00564 1.93033 A23 1.86840 -0.00066 -0.00051 -0.00088 -0.00138 1.86702 A24 1.91995 -0.00016 0.00036 -0.00206 -0.00170 1.91826 A25 1.90314 0.00123 -0.00010 0.00381 0.00370 1.90684 A26 1.93059 -0.00138 -0.00038 -0.00476 -0.00514 1.92545 A27 1.93590 -0.00042 -0.00011 0.00222 0.00209 1.93800 A28 1.92221 0.00183 0.00063 0.00582 0.00644 1.92865 A29 1.89095 -0.00061 -0.00027 -0.00332 -0.00358 1.88737 A30 1.91217 -0.00064 -0.00010 0.00175 0.00163 1.91380 A31 1.91165 0.00036 0.00001 -0.00302 -0.00300 1.90864 A32 1.89025 -0.00053 -0.00016 -0.00371 -0.00387 1.88638 A33 1.91534 0.00005 -0.00024 0.00238 0.00214 1.91747 A34 1.92533 0.00007 0.00025 -0.00196 -0.00171 1.92363 A35 1.92845 -0.00008 -0.00007 0.00024 0.00017 1.92863 A36 1.90143 -0.00005 0.00009 -0.00097 -0.00087 1.90056 A37 1.89864 0.00002 -0.00014 0.00132 0.00118 1.89981 A38 1.89414 -0.00000 0.00011 -0.00103 -0.00092 1.89321 A39 1.98825 -0.00083 -0.00010 -0.00124 -0.00135 1.98690 A40 2.13026 -0.00048 -0.00026 0.00081 0.00054 2.13080 A41 2.16461 0.00131 0.00035 0.00033 0.00066 2.16528 A42 1.92553 0.00013 0.00009 -0.00063 -0.00054 1.92499 A43 2.11235 -0.00016 0.00013 -0.00160 -0.00147 2.11089 A44 2.24503 0.00002 -0.00022 0.00225 0.00202 2.24705 A45 1.99590 -0.00051 -0.00015 -0.00013 -0.00029 1.99561 A46 2.08370 0.00032 0.00006 0.00038 0.00044 2.08414 A47 2.20350 0.00019 0.00009 -0.00024 -0.00015 2.20335 A48 2.11142 -0.00008 0.00011 -0.00123 -0.00112 2.11030 A49 2.08990 0.00020 0.00004 0.00022 0.00025 2.09015 A50 2.08186 -0.00012 -0.00015 0.00102 0.00087 2.08273 A51 2.10510 0.00006 0.00009 -0.00065 -0.00055 2.10455 A52 2.09748 -0.00002 -0.00020 0.00170 0.00150 2.09898 A53 2.08044 -0.00004 0.00010 -0.00101 -0.00091 2.07952 A54 2.08694 0.00001 0.00017 -0.00147 -0.00130 2.08563 A55 2.10384 -0.00002 0.00019 -0.00171 -0.00153 2.10231 A56 2.09237 0.00001 -0.00036 0.00319 0.00283 2.09520 A57 2.09006 0.00009 0.00013 -0.00092 -0.00079 2.08927 A58 2.09255 -0.00009 0.00023 -0.00224 -0.00201 2.09054 A59 2.10057 -0.00000 -0.00036 0.00316 0.00280 2.10338 A60 2.08758 -0.00002 0.00027 -0.00242 -0.00215 2.08543 A61 2.09219 0.00002 -0.00035 0.00320 0.00284 2.09503 A62 2.10341 0.00000 0.00009 -0.00078 -0.00069 2.10272 A63 2.10425 0.00007 -0.00002 0.00037 0.00035 2.10460 A64 2.08227 0.00008 -0.00022 0.00230 0.00208 2.08435 A65 2.09664 -0.00014 0.00024 -0.00267 -0.00243 2.09421 A66 2.10662 -0.00015 -0.00022 0.00172 0.00147 2.10809 A67 2.12948 -0.00022 0.00005 -0.00086 -0.00084 2.12865 A68 2.04649 0.00037 0.00017 -0.00047 -0.00032 2.04617 A69 2.08872 -0.00020 -0.00001 -0.00061 -0.00063 2.08809 A70 2.09343 0.00012 -0.00017 0.00191 0.00174 2.09517 A71 2.10101 0.00008 0.00018 -0.00129 -0.00111 2.09990 A72 2.07008 -0.00019 0.00018 -0.00207 -0.00189 2.06819 A73 2.07355 0.00002 -0.00004 0.00038 0.00034 2.07389 A74 2.13955 0.00017 -0.00014 0.00170 0.00156 2.14111 A75 2.06383 -0.00010 0.00012 -0.00123 -0.00112 2.06271 A76 2.09467 0.00016 -0.00025 0.00273 0.00249 2.09715 A77 2.12469 -0.00006 0.00013 -0.00150 -0.00137 2.12332 A78 2.07839 -0.00006 -0.00001 -0.00001 -0.00002 2.07837 A79 2.12501 -0.00002 0.00015 -0.00147 -0.00133 2.12368 A80 2.07979 0.00008 -0.00014 0.00149 0.00135 2.08114 A81 2.07915 -0.00011 0.00014 -0.00154 -0.00140 2.07775 A82 2.05455 0.00030 -0.00001 0.00097 0.00095 2.05550 A83 2.14940 -0.00018 -0.00013 0.00063 0.00050 2.14990 A84 3.14421 -0.00031 -0.00040 -0.00941 -0.00981 3.13440 A85 3.13870 0.00027 0.00049 0.00713 0.00762 3.14633 D1 -0.00314 0.00010 0.00013 0.00449 0.00462 0.00148 D2 3.12665 -0.00016 -0.00056 -0.00406 -0.00462 3.12202 D3 0.00856 -0.00006 -0.00007 -0.00281 -0.00288 0.00568 D4 -3.10981 -0.00003 0.00022 -0.00383 -0.00361 -3.11343 D5 1.14702 0.00034 -0.00360 0.05200 0.04841 1.19543 D6 -0.97133 -0.00007 -0.00444 0.05204 0.04759 -0.92374 D7 -3.07257 0.00112 -0.00390 0.05534 0.05143 -3.02113 D8 0.00797 0.00001 0.00019 -0.00202 -0.00183 0.00613 D9 3.07108 0.00011 -0.00003 0.00471 0.00470 3.07577 D10 -0.00918 -0.00007 -0.00031 0.00163 0.00132 -0.00786 D11 3.13912 0.00005 -0.00060 0.00754 0.00694 -3.13713 D12 -3.06312 -0.00019 -0.00001 -0.00634 -0.00634 -3.06945 D13 0.08518 -0.00006 -0.00030 -0.00043 -0.00072 0.08446 D14 -1.58448 0.00029 -0.00047 0.01094 0.01046 -1.57403 D15 2.56343 -0.00025 -0.00062 0.00644 0.00583 2.56926 D16 0.50892 0.00004 -0.00077 0.00972 0.00895 0.51787 D17 1.46103 0.00046 -0.00077 0.01948 0.01871 1.47974 D18 -0.67424 -0.00008 -0.00091 0.01498 0.01408 -0.66016 D19 -2.72875 0.00021 -0.00107 0.01826 0.01720 -2.71155 D20 -0.00445 0.00004 -0.00002 0.00185 0.00183 -0.00262 D21 3.13065 -0.00000 -0.00004 0.00049 0.00045 3.13110 D22 -0.00082 -0.00008 -0.00015 -0.00092 -0.00107 -0.00190 D23 -3.13580 -0.00003 -0.00014 0.00047 0.00033 -3.13547 D24 0.00595 0.00008 0.00027 -0.00046 -0.00018 0.00577 D25 3.14048 -0.00005 0.00058 -0.00668 -0.00609 3.13439 D26 -0.00323 -0.00011 -0.00016 -0.00482 -0.00497 -0.00820 D27 -3.13274 0.00017 0.00056 0.00392 0.00448 -3.12826 D28 0.01020 0.00006 0.00010 0.00260 0.00270 0.01290 D29 3.13835 0.00005 -0.00006 0.00322 0.00316 3.14151 D30 0.95382 -0.00089 -0.00539 0.00083 -0.00456 0.94925 D31 3.07501 0.00053 -0.00452 0.00516 0.00064 3.07565 D32 -1.08815 -0.00049 -0.00483 0.00042 -0.00441 -1.09256 D33 3.07679 -0.00067 -0.00498 0.00129 -0.00368 3.07310 D34 -1.08521 0.00075 -0.00411 0.00562 0.00152 -1.08368 D35 1.03482 -0.00026 -0.00442 0.00088 -0.00353 1.03129 D36 -1.10251 -0.00068 -0.00485 0.00019 -0.00466 -1.10717 D37 1.01868 0.00074 -0.00398 0.00452 0.00055 1.01923 D38 3.13871 -0.00028 -0.00429 -0.00022 -0.00451 3.13421 D39 -1.00687 0.00037 0.00152 0.03406 0.03557 -0.97130 D40 1.11298 0.00052 0.00174 0.04166 0.04341 1.15639 D41 -3.10563 0.00057 0.00175 0.03853 0.04028 -3.06535 D42 -3.12306 0.00020 0.00077 0.03363 0.03440 -3.08866 D43 -1.00321 0.00035 0.00100 0.04123 0.04223 -0.96097 D44 1.06137 0.00039 0.00100 0.03810 0.03910 1.10047 D45 1.05657 -0.00035 0.00091 0.03328 0.03418 1.09075 D46 -3.10676 -0.00020 0.00113 0.04088 0.04202 -3.06475 D47 -1.04219 -0.00015 0.00113 0.03776 0.03888 -1.00330 D48 -0.01739 0.00005 -0.00202 -0.03306 -0.03508 -0.05247 D49 -3.12086 -0.00017 -0.00172 -0.04544 -0.04715 3.11517 D50 2.05477 -0.00033 -0.00213 -0.03304 -0.03517 2.01960 D51 -1.04870 -0.00055 -0.00182 -0.04542 -0.04725 -1.09595 D52 -2.11486 -0.00060 -0.00199 -0.03613 -0.03812 -2.15298 D53 1.06485 -0.00082 -0.00168 -0.04851 -0.05020 1.01465 D54 1.01058 0.00078 -0.00030 0.00892 0.00862 1.01920 D55 3.10570 0.00080 -0.00018 0.00800 0.00782 3.11352 D56 -1.08304 0.00078 0.00008 0.00560 0.00568 -1.07736 D57 -1.11515 -0.00081 -0.00095 -0.00102 -0.00197 -1.11712 D58 0.97996 -0.00080 -0.00083 -0.00194 -0.00277 0.97720 D59 3.07441 -0.00081 -0.00057 -0.00434 -0.00491 3.06950 D60 3.09699 -0.00001 -0.00070 0.00426 0.00356 3.10055 D61 -1.09108 0.00001 -0.00058 0.00334 0.00276 -1.08831 D62 1.00337 -0.00001 -0.00032 0.00095 0.00062 1.00399 D63 2.38242 0.00001 -0.00132 0.00922 0.00789 2.39031 D64 -0.77220 -0.00030 -0.00209 -0.00022 -0.00232 -0.77453 D65 -1.76684 0.00026 -0.00111 0.01694 0.01583 -1.75100 D66 1.36173 -0.00005 -0.00188 0.00750 0.00562 1.36735 D67 0.31741 0.00001 -0.00126 0.01210 0.01085 0.32826 D68 -2.83721 -0.00029 -0.00203 0.00266 0.00064 -2.83657 D69 -0.01236 0.00002 -0.00000 0.00081 0.00080 -0.01156 D70 -3.13943 0.00003 0.00017 0.00013 0.00030 -3.13913 D71 3.10376 -0.00002 -0.00031 0.00185 0.00154 3.10530 D72 -0.02331 -0.00000 -0.00014 0.00118 0.00104 -0.02227 D73 2.84804 0.00003 -0.00015 0.00270 0.00255 2.85059 D74 -0.29566 0.00003 -0.00023 0.00349 0.00325 -0.29241 D75 -0.30874 0.00001 -0.00033 0.00340 0.00307 -0.30567 D76 2.83075 0.00001 -0.00042 0.00419 0.00377 2.83452 D77 3.12639 0.00002 -0.00013 0.00171 0.00158 3.12797 D78 -0.03471 0.00002 -0.00040 0.00400 0.00360 -0.03111 D79 -0.01310 0.00002 -0.00005 0.00093 0.00088 -0.01222 D80 3.10898 0.00002 -0.00031 0.00322 0.00290 3.11188 D81 -3.12997 -0.00002 0.00016 -0.00185 -0.00170 -3.13167 D82 0.00440 -0.00003 0.00023 -0.00279 -0.00256 0.00184 D83 0.00955 -0.00001 0.00007 -0.00108 -0.00101 0.00854 D84 -3.13927 -0.00002 0.00014 -0.00201 -0.00187 -3.14114 D85 0.00733 -0.00000 -0.00003 0.00018 0.00015 0.00748 D86 3.13933 -0.00001 -0.00011 0.00066 0.00055 3.13988 D87 -3.11494 -0.00000 0.00024 -0.00211 -0.00187 -3.11681 D88 0.01706 -0.00001 0.00016 -0.00164 -0.00148 0.01558 D89 3.14020 -0.00003 0.00007 -0.00142 -0.00135 3.13885 D90 0.00208 -0.00001 0.00008 -0.00116 -0.00108 0.00100 D91 0.00814 -0.00002 0.00015 -0.00187 -0.00172 0.00642 D92 -3.12998 -0.00001 0.00016 -0.00161 -0.00145 -3.13143 D93 3.13949 0.00003 -0.00005 0.00127 0.00122 3.14072 D94 0.00131 0.00002 -0.00015 0.00202 0.00186 0.00317 D95 -0.00557 0.00002 -0.00006 0.00101 0.00095 -0.00463 D96 3.13942 0.00001 -0.00017 0.00176 0.00159 3.14101 D97 -0.00031 -0.00000 -0.00002 0.00012 0.00010 -0.00021 D98 -3.13462 0.00001 -0.00009 0.00104 0.00095 -3.13368 D99 3.13785 0.00001 0.00009 -0.00063 -0.00054 3.13732 D100 0.00354 0.00001 0.00002 0.00029 0.00031 0.00385 D101 -3.10670 -0.00002 0.00026 -0.00453 -0.00428 -3.11098 D102 0.02719 -0.00010 -0.00028 -0.00240 -0.00269 0.02450 D103 -0.00147 0.00018 -0.00004 0.00726 0.00722 0.00576 D104 3.13243 0.00010 -0.00058 0.00939 0.00881 3.14125 D105 -0.02350 -0.00015 -0.00035 0.00046 0.00011 -0.02339 D106 3.10351 0.00006 -0.00025 0.00569 0.00542 3.10893 D107 -3.12822 -0.00035 -0.00005 -0.01156 -0.01160 -3.13982 D108 -0.00122 -0.00014 0.00005 -0.00633 -0.00628 -0.00750 D109 3.14136 -0.00006 0.00009 -0.00302 -0.00293 3.13843 D110 0.00317 -0.00009 0.00001 -0.00354 -0.00354 -0.00036 D111 0.00750 0.00002 0.00064 -0.00517 -0.00454 0.00296 D112 -3.13069 -0.00002 0.00055 -0.00569 -0.00514 -3.13583 D113 -3.14028 -0.00007 -0.00007 -0.00212 -0.00220 3.14071 D114 -0.00020 0.00000 -0.00013 0.00122 0.00109 0.00089 D115 -0.00209 -0.00004 0.00001 -0.00161 -0.00159 -0.00369 D116 3.13799 0.00004 -0.00005 0.00173 0.00169 3.13968 D117 -0.00060 0.00008 0.00000 0.00270 0.00270 0.00210 D118 3.13988 0.00012 0.00004 0.00375 0.00379 -3.13952 D119 -3.14066 -0.00000 0.00007 -0.00071 -0.00064 -3.14129 D120 -0.00017 0.00004 0.00010 0.00034 0.00045 0.00028 D121 3.12947 0.00022 0.00006 0.00646 0.00653 3.13600 D122 0.00228 0.00001 -0.00003 0.00133 0.00129 0.00357 D123 -0.01104 0.00018 0.00002 0.00544 0.00547 -0.00557 D124 -3.13823 -0.00002 -0.00007 0.00031 0.00023 -3.13800 Item Value Threshold Converged? Maximum Force 0.001830 0.000002 NO RMS Force 0.000440 0.000001 NO Maximum Displacement 0.258970 0.000006 NO RMS Displacement 0.057192 0.000004 NO Predicted change in Energy=-2.033040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976406 7.872426 6.607229 2 9 0 -2.048066 10.756555 2.938222 3 9 0 2.301779 9.681700 -0.104175 4 8 0 1.119059 8.349825 4.358005 5 7 0 1.189293 11.089379 5.072546 6 7 0 2.251295 10.780659 5.844994 7 7 0 2.768312 12.464437 4.435147 8 7 0 -0.476905 7.352774 6.480847 9 7 0 3.689795 4.355707 12.124145 10 6 0 3.171919 11.629816 5.430044 11 6 0 1.517061 12.089705 4.235573 12 6 0 -0.037821 10.320373 5.153416 13 6 0 -0.029161 9.134218 4.153740 14 6 0 -1.319447 8.276440 4.336014 15 6 0 -1.302441 7.052261 3.410779 16 6 0 -1.457010 7.827399 5.768536 17 6 0 -2.214520 7.209508 7.995583 18 6 0 -0.885053 7.003748 7.753976 19 6 0 2.923113 4.807631 11.383199 20 6 0 0.097067 6.446507 8.701864 21 6 0 -0.172912 6.404112 10.076514 22 6 0 0.748436 5.864146 10.959643 23 6 0 1.962489 5.365776 10.470475 24 6 0 2.249212 5.411052 9.101481 25 6 0 1.317924 5.949706 8.226501 26 6 0 0.049549 9.676339 2.731101 27 6 0 1.158049 9.412461 1.926998 28 6 0 1.221440 9.947649 0.649577 29 6 0 0.219048 10.746264 0.122358 30 6 0 -0.893684 11.012125 0.913676 31 6 0 -0.956578 10.475496 2.188863 32 1 0 4.162436 11.653363 5.862097 33 1 0 0.819414 12.507806 3.522786 34 1 0 1.015614 7.914969 5.223120 35 1 0 -2.181558 8.902648 4.092513 36 1 0 -2.780689 6.992256 8.889310 37 1 0 -1.101282 6.809514 10.463988 38 1 0 0.538147 5.833852 12.022675 39 1 0 3.191723 5.023511 8.731287 40 1 0 1.528437 5.982136 7.163831 41 1 0 1.965753 8.797653 2.302417 42 1 0 0.311655 11.144720 -0.880843 43 1 0 -1.711186 11.627766 0.557585 44 1 0 -0.886139 10.979114 4.964010 45 1 0 -0.101566 9.944451 6.175757 46 1 0 -0.421130 6.442114 3.618910 47 1 0 -2.197098 6.446880 3.569545 48 1 0 -1.276729 7.364061 2.364103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.758322 0.000000 3 F 8.727866 5.415962 0.000000 4 O 4.696781 4.223602 4.804557 0.000000 5 N 5.482434 3.891864 5.478835 2.832076 0.000000 6 N 6.030562 5.189837 6.050030 3.066276 1.349011 7 N 7.668526 5.324954 5.344785 4.433511 2.188690 8 N 2.556075 5.157951 7.517147 2.836841 4.326862 9 N 9.340338 12.580743 13.409870 9.103548 10.065778 10 C 7.301071 5.849787 5.931263 4.015202 2.085829 11 C 6.603138 4.021261 5.024708 3.762991 1.344846 12 C 4.091613 3.022983 5.789982 2.419526 1.450420 13 C 4.037076 2.861020 4.884962 1.405492 2.480220 14 C 2.840274 2.938652 5.899434 2.439709 3.840427 15 C 3.700286 3.808025 5.679723 2.905955 5.026781 16 C 1.736086 4.115821 7.214961 2.983062 4.257680 17 C 1.716816 6.179495 9.597644 5.064094 5.931567 18 C 2.538382 6.215114 8.892573 4.166654 5.308988 19 C 8.185792 11.463854 12.494093 8.071871 9.071429 20 C 3.983337 7.509839 9.637092 4.851412 5.993427 21 C 4.695898 8.568265 10.977846 6.177081 6.989064 22 C 6.070514 9.803024 11.806552 7.063822 7.883864 23 C 6.752825 10.093556 11.426528 6.854065 7.905384 24 C 6.291800 9.220996 10.148168 5.693347 7.042666 25 C 4.975959 7.899467 9.181280 4.556904 6.031601 26 C 5.237831 2.368492 3.620961 2.355909 2.962779 27 C 6.431950 3.620543 2.346545 2.653396 3.564758 28 C 7.577735 4.072087 1.343877 4.039302 4.568067 29 C 7.779680 3.615107 2.349975 4.949106 5.056033 30 C 6.827297 2.344504 3.607913 4.796080 4.651985 31 C 5.511591 1.353469 4.062638 3.678577 3.646538 32 H 8.112569 6.922691 6.553312 4.736856 3.127467 33 H 6.738604 3.410431 4.831058 4.251610 2.133191 34 H 4.225374 4.762510 5.758093 0.973768 3.182721 35 H 2.831419 2.187962 6.190269 3.357108 4.135807 36 H 2.453752 7.079699 10.674613 6.130559 6.864026 37 H 4.418197 8.550596 11.468057 6.677237 7.254765 38 H 6.770149 10.651234 12.844330 8.087938 8.737782 39 H 7.118550 9.689313 10.027768 5.872469 7.361444 40 H 4.916972 7.310419 8.191993 3.694076 5.529233 41 H 6.619092 4.511351 2.585757 2.267793 3.678112 42 H 8.808546 4.506020 2.589254 5.992401 6.017986 43 H 7.231981 2.557328 4.508768 5.761804 5.393285 44 H 4.089119 2.345938 6.126386 3.361729 2.081191 45 H 3.569897 3.863937 6.729239 2.708686 2.047986 46 H 4.183931 4.660971 5.636534 2.560821 5.128702 47 H 3.444855 4.358219 6.648321 3.903814 5.939651 48 H 4.599071 3.526129 4.926415 3.269125 5.224454 6 7 8 9 10 6 N 0.000000 7 N 2.256121 0.000000 8 N 4.426938 6.391042 0.000000 9 N 9.098189 11.212552 7.628277 0.000000 10 C 1.319393 1.359894 5.719370 9.899083 0.000000 11 C 2.200667 1.321319 5.608535 11.259000 2.092084 12 C 2.435199 3.603790 3.280474 9.902698 3.477585 13 C 3.282010 4.358372 2.964700 10.009604 4.254866 14 C 4.615011 5.853112 2.482608 10.055826 5.710902 15 C 5.696964 6.849234 3.193295 10.397912 6.712029 16 C 4.741216 6.413533 1.301254 8.884595 5.999995 17 C 6.109146 8.069672 2.309601 7.749203 7.425284 18 C 5.267443 7.360763 1.381760 6.858552 6.577248 19 C 8.173134 10.340506 6.486211 1.158032 9.057823 20 C 5.620257 7.845758 2.466512 5.384343 6.857567 21 C 6.552611 8.786544 3.731111 4.827967 7.751487 22 C 7.251919 9.498041 4.876175 3.504718 8.348214 23 C 7.127373 9.352301 5.080938 2.595853 8.130613 24 C 6.279921 8.473157 4.250850 3.510773 7.280376 25 C 5.466340 7.675918 2.870073 4.833036 6.597054 26 C 3.970332 4.250757 4.442601 11.392532 4.566132 27 C 4.291601 4.265949 5.258604 11.660287 4.609085 28 C 5.361610 4.801831 6.604654 13.001089 5.430187 29 C 6.072872 5.296321 7.240891 14.033111 6.137723 30 C 5.853406 5.283955 6.675174 13.819942 6.108048 31 C 4.873486 4.782936 5.329409 12.559874 5.374216 32 H 2.101039 2.153511 6.356210 9.627691 1.080902 33 H 3.228927 2.152321 6.083167 12.193408 3.153217 34 H 3.182109 4.938675 2.031145 8.212414 4.300298 35 H 5.123310 6.107778 3.318447 10.938673 6.155173 36 H 6.995765 8.976399 3.352326 7.699526 8.301025 37 H 6.953048 9.126819 4.068217 5.633091 8.175338 38 H 8.097501 10.320313 5.835179 3.482542 9.164755 39 H 6.508445 8.602528 4.893749 3.493640 7.385247 40 H 5.028686 7.141655 2.523195 5.649907 6.132156 41 H 4.069852 4.317168 5.051092 10.916481 4.388398 42 H 7.009395 6.003047 8.318363 15.054310 6.945771 43 H 6.661497 5.983428 7.408376 14.691452 6.898230 44 H 3.264814 3.980062 3.952038 10.773868 4.136235 45 H 2.518849 4.197171 2.636427 8.999544 3.756627 46 H 5.560600 6.863465 3.003847 9.674286 6.565246 47 H 6.614190 7.849558 3.500770 10.592908 7.690945 48 H 6.019693 6.831209 4.193737 11.356715 6.883832 11 12 13 14 15 11 C 0.000000 12 C 2.527969 0.000000 13 C 3.336526 1.551255 0.000000 14 C 4.753615 2.547228 1.560078 0.000000 15 C 5.831442 3.913643 2.551034 1.534589 0.000000 16 C 5.418702 2.933836 2.520733 1.507541 2.486714 17 C 7.202687 4.742723 4.820795 3.915603 4.677290 18 C 6.634476 4.298920 4.270030 3.672996 4.363476 19 C 10.300201 8.829929 8.927506 8.927193 9.298019 20 C 7.335518 5.255142 5.284426 4.941236 5.506463 21 C 8.324576 6.292236 6.523296 6.146014 6.791756 22 C 9.195732 7.361279 7.590675 7.346275 7.912210 23 C 9.180612 7.537930 7.620300 7.541530 7.958851 24 C 8.295633 6.702177 6.597962 6.607228 6.905932 25 C 7.325760 5.512225 5.342578 5.244550 5.592237 26 C 3.200213 2.507991 1.524464 2.531722 3.029130 27 C 3.553315 3.558676 2.538752 3.637566 3.718354 28 C 4.187501 4.691399 3.808520 4.779002 4.730484 29 C 4.517545 5.055582 4.348832 5.120732 5.174388 30 C 4.243568 4.380230 3.843429 4.402005 4.699269 31 C 3.593547 3.107531 2.553403 3.094799 3.651197 32 H 3.135919 4.463323 5.180161 6.616916 7.552747 33 H 1.081473 2.859838 3.535432 4.810460 5.854723 34 H 4.319157 2.626890 1.929170 2.523911 3.066304 35 H 4.884423 2.780480 2.165684 1.093007 2.159060 36 H 8.130923 5.705838 5.880861 4.951450 5.674779 37 H 8.574922 6.454398 6.809767 6.304881 7.060251 38 H 10.036579 8.224799 8.551865 8.276572 8.890277 39 H 8.540904 7.161554 6.944491 7.088768 7.254044 40 H 6.773273 5.031424 4.628432 4.622859 4.821249 41 H 3.843959 3.802785 2.742326 3.898682 3.867293 42 H 5.340760 6.100325 5.431878 6.172773 6.145856 43 H 4.915543 5.062716 4.688211 5.065706 5.407683 44 H 2.745797 1.090623 2.189655 2.808305 4.243348 45 H 3.314571 1.091129 2.179513 2.765890 4.177556 46 H 6.002678 4.188379 2.772562 2.164709 1.091929 47 H 6.788228 4.709041 3.501859 2.169110 1.091835 48 H 5.799946 4.249111 2.809392 2.173177 1.092434 16 17 18 19 20 16 C 0.000000 17 C 2.432149 0.000000 18 C 2.224299 1.366818 0.000000 19 C 7.734916 6.606075 5.700555 0.000000 20 C 3.595335 2.534647 1.474303 4.226347 0.000000 21 C 4.715223 3.024417 2.502177 3.720424 1.401552 22 C 5.972098 4.401677 3.774027 2.454556 2.420949 23 C 6.313540 5.193442 4.262724 1.437842 2.788506 24 C 5.539255 4.937850 3.765113 2.454485 2.421485 25 C 4.155428 3.757471 2.487448 3.720983 1.401169 26 C 3.861905 6.239074 5.765891 10.335400 6.788526 27 C 4.910027 7.283883 6.627958 10.664879 7.471370 28 C 6.154128 8.559617 7.973478 12.021902 8.852205 29 C 6.573300 8.967640 8.571292 13.014833 9.597432 30 C 5.833479 8.146037 7.928232 12.754395 9.081978 31 C 4.480726 6.779904 6.559621 11.476607 7.730595 32 H 6.798893 8.060098 7.118657 8.881584 7.190470 33 H 5.668485 7.568530 7.148625 11.202872 8.005247 34 H 2.533578 4.314857 3.293644 7.158260 3.886100 35 H 2.119005 4.254617 4.323546 9.796986 5.698322 36 H 3.491249 1.080043 2.209649 6.597380 2.935039 37 H 4.817666 2.737209 2.725554 4.587836 2.161688 38 H 6.860695 5.068241 4.649295 2.673972 3.405537 39 H 6.184691 5.877696 4.636441 2.674209 3.406271 40 H 3.776869 4.025914 2.686429 4.596482 2.151745 41 H 4.966959 7.239408 6.408173 9.964809 7.069144 42 H 7.638523 10.032866 9.650899 14.049382 10.674621 43 H 6.454565 8.665920 8.593723 13.608266 9.820616 44 H 3.302494 5.016469 4.856691 9.685225 5.956742 45 H 2.546561 3.905926 3.428172 7.915368 4.319292 46 H 2.759158 4.791702 4.198741 8.610440 5.109302 47 H 2.699837 4.491294 4.420523 9.484561 5.621734 48 H 3.440545 5.711122 5.416084 10.272201 6.549537 21 22 23 24 25 21 C 0.000000 22 C 1.385772 0.000000 23 C 2.406924 1.400565 0.000000 24 C 2.793482 2.431129 1.399430 0.000000 25 C 2.419013 2.793153 2.406628 1.386736 0.000000 26 C 8.044380 9.095612 9.063013 7.975772 6.759881 27 C 8.788414 9.713238 9.487559 8.287045 7.190269 28 C 10.167006 11.099378 10.862447 9.647369 8.567534 29 C 10.867066 11.897986 11.792911 10.640052 9.481119 30 C 10.281580 11.407002 11.461736 10.406247 9.164971 31 C 8.910967 10.054760 10.159492 9.149316 7.880939 32 H 8.006947 8.435367 8.100042 7.288381 6.798041 33 H 9.010613 9.972467 10.029237 9.139480 8.085922 34 H 5.220222 6.097947 5.910135 4.778395 3.601937 35 H 6.788638 8.060697 8.388146 7.544053 6.168962 36 H 2.925041 4.244247 5.257685 5.276848 4.280754 37 H 1.084600 2.135615 3.386903 3.877877 3.405609 38 H 2.149033 1.084055 2.158048 3.411726 3.877166 39 H 3.877688 3.412021 2.157066 1.084232 2.150295 40 H 3.399467 3.876921 3.391488 2.144794 1.083806 41 H 8.410678 9.221436 8.859738 7.601098 6.604942 42 H 11.948717 12.971983 12.844216 11.673726 10.533018 43 H 10.966442 12.143799 12.287139 11.284080 10.011401 44 H 6.897610 8.048748 8.363337 7.612648 6.387228 45 H 5.268301 6.344837 6.608267 5.885383 4.709405 46 H 6.462484 7.455755 7.333763 6.184853 4.949410 47 H 6.814676 7.976798 8.129808 7.172513 5.855749 48 H 7.849917 8.957363 8.955386 7.851037 6.565085 26 27 28 29 30 26 C 0.000000 27 C 1.394627 0.000000 28 C 2.404096 1.386452 0.000000 29 C 2.824714 2.432587 1.385834 0.000000 30 C 2.444800 2.792016 2.382562 1.391056 0.000000 31 C 1.394620 2.381232 2.718784 2.392876 1.384929 32 H 5.534221 5.434426 6.223286 7.022659 7.103690 33 H 3.039187 3.498910 3.869284 3.876387 3.461101 34 H 3.200916 3.623146 5.009136 5.887998 5.639955 35 H 2.725781 4.012772 4.952397 4.992390 4.026602 36 H 7.289588 8.357322 9.625205 9.997522 9.128574 37 H 8.327102 9.206525 10.562461 11.144082 10.436163 38 H 10.066617 10.729092 12.113528 12.878321 12.339955 39 H 8.217317 8.348477 9.666602 10.756410 10.661571 40 H 5.956790 6.271263 7.632499 8.601962 8.380447 41 H 2.151208 1.082272 2.146712 3.405983 3.874128 42 H 3.907811 3.406036 2.145431 1.083400 2.165808 43 H 3.410635 3.874969 3.381058 2.166166 1.083571 44 H 2.749293 3.982028 4.911226 4.971644 4.050475 45 H 3.458378 4.463362 5.682343 6.114682 5.427419 46 H 3.386732 3.765545 4.878908 5.582240 5.331660 47 H 4.022414 4.769658 5.698069 6.017105 5.440035 48 H 2.690787 3.211720 3.981880 4.324588 3.944468 31 32 33 34 35 31 C 0.000000 32 H 6.409705 0.000000 33 H 3.010611 4.168722 0.000000 34 H 4.433120 4.928121 4.901406 0.000000 35 H 2.756503 7.137516 4.725208 3.532094 0.000000 36 H 7.768933 8.893645 8.495977 5.357636 5.197866 37 H 9.051964 8.505704 9.183675 5.759338 6.792930 38 H 10.976471 9.217098 10.810591 7.126919 8.927585 39 H 9.472901 7.288997 9.421837 5.040161 8.089381 40 H 7.149538 6.387119 7.506284 2.786609 5.632624 41 H 3.371657 5.064762 4.070457 3.195685 4.518369 42 H 3.388123 7.781676 4.637647 6.941557 5.998106 43 H 2.135001 7.914414 3.996351 6.556486 4.488122 44 H 2.821352 5.171971 2.706093 3.615630 2.597947 45 H 4.111980 4.604397 3.802269 2.504877 3.122760 46 H 4.312761 7.293701 6.191995 2.609027 3.062292 47 H 4.435642 8.532698 6.770255 3.900143 2.510883 48 H 3.132768 7.760064 5.674018 3.705714 2.484626 36 37 38 39 40 36 H 0.000000 37 H 2.309418 0.000000 38 H 4.708985 2.463564 0.000000 39 H 6.290519 4.962051 4.304806 0.000000 40 H 4.750388 4.300118 4.960950 2.478387 0.000000 41 H 8.317171 8.942630 10.261851 7.554967 5.634867 42 H 11.057190 12.226839 13.955551 11.754023 9.635851 43 H 9.594239 11.032876 13.041366 11.595866 9.274200 44 H 5.906974 6.905187 8.850258 8.141901 5.969856 45 H 4.822502 5.405200 7.175841 6.449197 4.396947 46 H 5.800628 6.888590 8.480180 6.418842 4.071714 47 H 5.379397 6.990398 8.905772 7.596641 5.197547 48 H 6.706598 8.120741 9.946021 8.123194 5.728531 41 42 43 44 45 41 H 0.000000 42 H 4.286946 0.000000 43 H 4.957203 2.528695 0.000000 44 H 4.469467 5.968621 4.529683 0.000000 45 H 4.537810 7.169868 6.081800 1.776067 0.000000 46 H 3.602628 6.549752 6.158485 4.754986 4.348098 47 H 4.945814 6.940425 6.012453 4.919785 4.839071 48 H 3.545798 5.229343 4.650961 4.469976 4.750593 46 47 48 46 H 0.000000 47 H 1.776661 0.000000 48 H 1.776676 1.772396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2383356 0.0726915 0.0647197 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8698463682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.026905 0.003162 -0.002918 Rot= 1.000000 0.000013 0.000543 -0.000544 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2302 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2376 2201. Error on total polarization charges = 0.00866 SCF Done: E(RM062X) = -1794.87789672 A.U. after 11 cycles NFock= 11 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 -0.000107516 0.000402363 -0.000303492 2 9 -0.000044319 0.001335633 0.000243831 3 9 -0.000822748 0.000196760 0.000429774 4 8 -0.000774414 0.000024558 0.000807291 5 7 0.000966527 -0.000680996 0.001049422 6 7 -0.000457875 -0.001622534 0.001082731 7 7 -0.000808624 0.000653476 -0.000812754 8 7 -0.000264985 -0.000219798 -0.000720749 9 7 -0.000246449 0.000351768 -0.000637324 10 6 -0.002861856 0.000243109 -0.001363350 11 6 0.002054050 0.000888899 0.000339242 12 6 0.001663342 0.000212525 -0.000330857 13 6 -0.000396306 -0.000101232 0.000130490 14 6 -0.000115846 -0.000085349 0.000620395 15 6 0.000149669 0.000005477 0.000270646 16 6 -0.000250573 -0.000685485 0.000039711 17 6 0.000070926 -0.000023157 -0.000174217 18 6 0.000642076 -0.000221125 -0.000062051 19 6 0.000320014 -0.000612519 0.001212755 20 6 0.000358530 -0.000090855 0.000100229 21 6 0.000440875 -0.000290309 -0.000745963 22 6 0.000454524 -0.000112856 -0.000663443 23 6 0.000200564 0.000085961 -0.000137944 24 6 -0.000742510 0.000215602 0.000568664 25 6 -0.000676896 0.000246092 0.000244462 26 6 -0.000192123 -0.000985092 -0.000332556 27 6 -0.000013939 0.000141558 0.000371754 28 6 0.000749962 -0.000026575 -0.000391263 29 6 0.000182447 -0.000141429 -0.000102655 30 6 0.000004419 -0.000095551 0.000206450 31 6 0.000188904 0.000123978 -0.000151481 32 1 -0.000305436 -0.000052381 -0.000125928 33 1 0.000277982 0.000031766 -0.000287985 34 1 0.000233691 0.000590121 0.000062708 35 1 0.000269442 -0.000479931 0.000319573 36 1 0.000140067 -0.000009285 -0.000157477 37 1 -0.000092266 0.000136713 -0.000104122 38 1 0.000284584 -0.000105672 0.000017460 39 1 -0.000011543 0.000021278 0.000266508 40 1 -0.000179175 0.000128587 0.000011851 41 1 0.000090755 0.000008990 0.000149887 42 1 0.000093937 -0.000053290 0.000088285 43 1 -0.000078208 -0.000017165 0.000071193 44 1 -0.000633791 0.000547471 -0.000785288 45 1 0.000327311 0.000175578 -0.000117275 46 1 -0.000149996 0.000013541 -0.000191925 47 1 -0.000164300 -0.000164113 -0.000019722 48 1 0.000227098 0.000094894 0.000014513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861856 RMS 0.000553063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002487026 RMS 0.000532258 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= 1.17D-04 DEPred=-2.03D-04 R=-5.75D-01 Trust test=-5.75D-01 RLast= 1.88D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00236 0.00296 0.00309 0.00584 0.00733 Eigenvalues --- 0.01071 0.01106 0.01210 0.01320 0.01514 Eigenvalues --- 0.01576 0.01691 0.01700 0.01719 0.01794 Eigenvalues --- 0.02019 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02191 0.02205 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02267 0.02282 0.02367 0.02458 Eigenvalues --- 0.02512 0.02549 0.02621 0.04236 0.04525 Eigenvalues --- 0.04770 0.05334 0.05415 0.05590 0.05655 Eigenvalues --- 0.05829 0.06400 0.07381 0.09376 0.12590 Eigenvalues --- 0.15026 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 0.16053 0.16675 Eigenvalues --- 0.17337 0.17684 0.19314 0.21918 0.22063 Eigenvalues --- 0.22386 0.22755 0.23350 0.23531 0.23713 Eigenvalues --- 0.23756 0.24441 0.24645 0.24856 0.24977 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26436 0.27185 0.28079 0.29008 0.29056 Eigenvalues --- 0.30678 0.31522 0.32956 0.33551 0.34507 Eigenvalues --- 0.34535 0.34542 0.34633 0.34760 0.34846 Eigenvalues --- 0.35263 0.35381 0.35493 0.35499 0.35529 Eigenvalues --- 0.35549 0.35606 0.35718 0.35784 0.36027 Eigenvalues --- 0.36161 0.38261 0.39813 0.41890 0.42552 Eigenvalues --- 0.43067 0.43172 0.44642 0.45768 0.46242 Eigenvalues --- 0.46729 0.46783 0.46875 0.47054 0.47249 Eigenvalues --- 0.47806 0.48042 0.48222 0.49557 0.52339 Eigenvalues --- 0.52445 0.53769 0.54190 0.56293 0.59829 Eigenvalues --- 0.62953 0.64871 1.29542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.32641654D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38116 0.33274 0.28610 Iteration 1 RMS(Cart)= 0.08501820 RMS(Int)= 0.00076974 Iteration 2 RMS(Cart)= 0.00213579 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28073 -0.00043 0.00182 -0.00374 -0.00192 3.27881 R2 3.24431 0.00041 0.00116 -0.00132 -0.00017 3.24414 R3 2.55769 0.00045 0.00157 -0.00220 -0.00064 2.55705 R4 2.53956 -0.00094 -0.00402 0.00601 0.00199 2.54155 R5 2.65599 -0.00066 -0.00346 0.00514 0.00168 2.65767 R6 1.84015 -0.00023 -0.00189 0.00314 0.00125 1.84140 R7 2.54926 -0.00154 -0.00081 0.00000 -0.00080 2.54846 R8 2.54139 0.00117 0.00285 -0.00362 -0.00076 2.54063 R9 2.74090 -0.00123 -0.00454 0.00644 0.00189 2.74279 R10 2.49329 -0.00005 -0.00031 0.00045 0.00014 2.49343 R11 2.56983 -0.00015 -0.00038 0.00045 0.00006 2.56989 R12 2.49693 -0.00249 -0.00397 0.00468 0.00071 2.49764 R13 2.45901 -0.00037 -0.00137 0.00225 0.00088 2.45990 R14 2.61115 -0.00047 -0.00069 0.00079 0.00010 2.61124 R15 2.18836 -0.00071 -0.00062 0.00079 0.00017 2.18854 R16 2.04261 -0.00033 -0.00050 0.00037 -0.00013 2.04248 R17 2.04369 0.00002 0.00028 -0.00050 -0.00021 2.04347 R18 2.93145 -0.00059 -0.00068 0.00062 -0.00006 2.93138 R19 2.06098 0.00096 0.00116 -0.00089 0.00027 2.06125 R20 2.06193 -0.00019 0.00069 -0.00138 -0.00069 2.06125 R21 2.94812 0.00029 -0.00031 0.00169 0.00138 2.94950 R22 2.88082 -0.00036 0.00019 -0.00147 -0.00127 2.87955 R23 2.89995 -0.00001 -0.00006 0.00010 0.00004 2.89999 R24 2.84884 -0.00097 -0.00147 0.00202 0.00054 2.84938 R25 2.06548 -0.00056 0.00046 -0.00113 -0.00067 2.06482 R26 2.06345 -0.00017 -0.00032 0.00034 0.00002 2.06346 R27 2.06327 0.00022 0.00045 -0.00044 0.00001 2.06328 R28 2.06440 0.00002 -0.00001 0.00000 -0.00001 2.06439 R29 2.58291 0.00023 -0.00001 0.00004 0.00003 2.58294 R30 2.04099 -0.00020 -0.00038 0.00037 -0.00001 2.04097 R31 2.78603 0.00016 -0.00010 0.00040 0.00030 2.78633 R32 2.71713 0.00051 0.00081 -0.00076 0.00005 2.71718 R33 2.64855 -0.00071 -0.00131 0.00147 0.00016 2.64871 R34 2.64783 -0.00099 -0.00147 0.00150 0.00003 2.64785 R35 2.61873 0.00026 -0.00012 0.00046 0.00034 2.61907 R36 2.04960 0.00009 0.00043 -0.00061 -0.00018 2.04942 R37 2.64668 -0.00086 -0.00103 0.00085 -0.00018 2.64650 R38 2.04857 -0.00003 0.00012 -0.00026 -0.00014 2.04843 R39 2.64454 -0.00058 -0.00087 0.00086 -0.00001 2.64453 R40 2.62055 0.00036 0.00005 0.00028 0.00033 2.62088 R41 2.04890 -0.00011 0.00003 -0.00019 -0.00017 2.04873 R42 2.04810 -0.00004 0.00006 -0.00014 -0.00008 2.04802 R43 2.63546 -0.00027 -0.00042 0.00030 -0.00013 2.63534 R44 2.63545 0.00055 0.00008 0.00020 0.00028 2.63573 R45 2.62001 -0.00015 0.00044 -0.00092 -0.00048 2.61954 R46 2.04520 0.00011 0.00006 0.00007 0.00013 2.04533 R47 2.61885 -0.00028 0.00020 -0.00058 -0.00038 2.61847 R48 2.62872 0.00016 0.00000 0.00019 0.00020 2.62891 R49 2.04733 -0.00009 -0.00008 0.00001 -0.00007 2.04726 R50 2.61714 -0.00018 -0.00043 0.00056 0.00014 2.61727 R51 2.04765 0.00003 0.00012 -0.00017 -0.00005 2.04760 A1 1.56306 -0.00064 -0.00128 0.00153 0.00025 1.56331 A2 1.86665 -0.00012 0.00503 -0.00843 -0.00340 1.86325 A3 1.91210 0.00094 0.00026 0.00151 0.00177 1.91387 A4 2.10922 -0.00058 -0.00364 0.00464 0.00100 2.11022 A5 2.25915 -0.00036 0.00299 -0.00544 -0.00245 2.25671 A6 1.79460 -0.00216 -0.00237 -0.00042 -0.00279 1.79181 A7 1.79005 -0.00133 -0.00106 -0.00155 -0.00261 1.78744 A8 1.95413 0.00008 0.00047 -0.00012 0.00036 1.95449 A9 2.00204 0.00221 0.00266 0.00051 0.00317 2.00520 A10 2.12672 -0.00115 -0.00113 -0.00072 -0.00185 2.12487 A11 2.15440 -0.00107 -0.00153 0.00021 -0.00132 2.15309 A12 1.92596 0.00034 0.00049 -0.00004 0.00045 1.92642 A13 2.14186 0.00014 -0.00007 0.00084 0.00078 2.14264 A14 2.21528 -0.00049 -0.00038 -0.00089 -0.00126 2.21402 A15 1.94417 0.00027 -0.00104 0.00286 0.00182 1.94599 A16 1.90514 -0.00005 0.00275 -0.00531 -0.00256 1.90258 A17 1.85911 -0.00024 -0.00163 0.00141 -0.00022 1.85889 A18 1.93293 -0.00048 -0.00285 0.00350 0.00065 1.93359 A19 1.91845 0.00025 0.00128 -0.00157 -0.00029 1.91816 A20 1.90220 0.00028 0.00163 -0.00110 0.00053 1.90273 A21 1.91521 0.00014 0.00132 -0.00244 -0.00112 1.91409 A22 1.93033 -0.00105 -0.00216 0.00382 0.00167 1.93200 A23 1.86702 0.00036 -0.00081 -0.00070 -0.00151 1.86551 A24 1.91826 0.00126 0.00223 0.00020 0.00244 1.92070 A25 1.90684 -0.00149 -0.00262 0.00190 -0.00072 1.90612 A26 1.92545 0.00075 0.00192 -0.00282 -0.00090 1.92454 A27 1.93800 0.00013 -0.00166 0.00178 0.00013 1.93813 A28 1.92865 0.00004 -0.00192 0.00538 0.00347 1.93212 A29 1.88737 0.00004 0.00133 -0.00211 -0.00079 1.88658 A30 1.91380 -0.00072 -0.00134 -0.00052 -0.00186 1.91194 A31 1.90864 -0.00006 0.00190 -0.00401 -0.00211 1.90653 A32 1.88638 0.00059 0.00186 -0.00071 0.00114 1.88753 A33 1.91747 0.00024 -0.00212 0.00387 0.00174 1.91922 A34 1.92363 0.00012 0.00189 -0.00247 -0.00058 1.92304 A35 1.92863 -0.00022 -0.00034 -0.00016 -0.00049 1.92813 A36 1.90056 -0.00011 0.00085 -0.00138 -0.00054 1.90002 A37 1.89981 -0.00011 -0.00120 0.00132 0.00013 1.89994 A38 1.89321 0.00008 0.00093 -0.00121 -0.00028 1.89293 A39 1.98690 0.00062 0.00051 -0.00062 -0.00011 1.98679 A40 2.13080 0.00113 -0.00119 0.00301 0.00181 2.13261 A41 2.16528 -0.00175 0.00073 -0.00267 -0.00195 2.16333 A42 1.92499 0.00043 0.00062 -0.00020 0.00041 1.92540 A43 2.11089 -0.00017 0.00133 -0.00248 -0.00115 2.10974 A44 2.24705 -0.00027 -0.00198 0.00273 0.00075 2.24780 A45 1.99561 -0.00050 -0.00032 -0.00061 -0.00093 1.99468 A46 2.08414 0.00034 -0.00008 0.00086 0.00078 2.08492 A47 2.20335 0.00016 0.00039 -0.00024 0.00015 2.20350 A48 2.11030 0.00016 0.00107 -0.00151 -0.00044 2.10986 A49 2.09015 0.00024 -0.00004 0.00057 0.00053 2.09068 A50 2.08273 -0.00040 -0.00103 0.00095 -0.00009 2.08265 A51 2.10455 0.00029 0.00065 -0.00057 0.00008 2.10463 A52 2.09898 -0.00030 -0.00158 0.00192 0.00034 2.09932 A53 2.07952 0.00002 0.00090 -0.00131 -0.00041 2.07911 A54 2.08563 0.00028 0.00136 -0.00174 -0.00037 2.08526 A55 2.10231 0.00017 0.00155 -0.00200 -0.00045 2.10186 A56 2.09520 -0.00045 -0.00292 0.00374 0.00082 2.09603 A57 2.08927 0.00017 0.00093 -0.00115 -0.00022 2.08905 A58 2.09054 0.00053 0.00199 -0.00245 -0.00046 2.09008 A59 2.10338 -0.00070 -0.00292 0.00360 0.00068 2.10405 A60 2.08543 0.00048 0.00221 -0.00277 -0.00056 2.08487 A61 2.09503 -0.00049 -0.00292 0.00373 0.00080 2.09583 A62 2.10272 0.00001 0.00072 -0.00096 -0.00024 2.10248 A63 2.10460 0.00005 -0.00028 0.00054 0.00027 2.10486 A64 2.08435 -0.00024 -0.00201 0.00276 0.00076 2.08511 A65 2.09421 0.00019 0.00229 -0.00331 -0.00102 2.09319 A66 2.10809 -0.00140 -0.00165 0.00043 -0.00120 2.10689 A67 2.12865 0.00128 0.00067 0.00045 0.00114 2.12979 A68 2.04617 0.00011 0.00074 -0.00078 -0.00002 2.04615 A69 2.08809 0.00009 0.00035 -0.00060 -0.00025 2.08784 A70 2.09517 -0.00013 -0.00164 0.00243 0.00080 2.09597 A71 2.09990 0.00004 0.00127 -0.00181 -0.00054 2.09937 A72 2.06819 0.00014 0.00175 -0.00268 -0.00093 2.06726 A73 2.07389 -0.00012 -0.00033 0.00040 0.00007 2.07395 A74 2.14111 -0.00002 -0.00142 0.00228 0.00086 2.14197 A75 2.06271 0.00004 0.00108 -0.00174 -0.00066 2.06205 A76 2.09715 -0.00012 -0.00235 0.00363 0.00128 2.09843 A77 2.12332 0.00008 0.00127 -0.00189 -0.00062 2.12270 A78 2.07837 0.00014 -0.00001 0.00026 0.00025 2.07862 A79 2.12368 0.00003 0.00130 -0.00201 -0.00071 2.12297 A80 2.08114 -0.00018 -0.00129 0.00175 0.00046 2.08159 A81 2.07775 0.00089 0.00134 -0.00101 0.00032 2.07808 A82 2.05550 -0.00054 -0.00064 0.00042 -0.00022 2.05528 A83 2.14990 -0.00036 -0.00073 0.00058 -0.00016 2.14974 A84 3.13440 0.00058 0.00476 0.00145 0.00621 3.14061 A85 3.14633 -0.00024 -0.00311 0.00273 -0.00038 3.14595 D1 0.00148 -0.00002 -0.00243 0.00541 0.00298 0.00447 D2 3.12202 -0.00022 0.00101 -0.00843 -0.00743 3.11459 D3 0.00568 0.00003 0.00156 -0.00304 -0.00148 0.00419 D4 -3.11343 0.00002 0.00296 -0.00497 -0.00201 -3.11544 D5 1.19543 0.00048 -0.04178 0.06545 0.02367 1.21909 D6 -0.92374 -0.00050 -0.04405 0.06432 0.02027 -0.90347 D7 -3.02113 -0.00102 -0.04465 0.06599 0.02134 -2.99979 D8 0.00613 0.00010 0.00177 -0.00148 0.00029 0.00642 D9 3.07577 0.00009 -0.00301 0.00761 0.00458 3.08036 D10 -0.00786 -0.00011 -0.00184 0.00118 -0.00066 -0.00852 D11 -3.13713 -0.00017 -0.00627 0.00823 0.00197 -3.13516 D12 -3.06945 -0.00010 0.00389 -0.00952 -0.00564 -3.07509 D13 0.08446 -0.00016 -0.00054 -0.00246 -0.00301 0.08146 D14 -1.57403 -0.00030 -0.00803 0.01178 0.00375 -1.57027 D15 2.56926 0.00017 -0.00563 0.00911 0.00349 2.57274 D16 0.51787 0.00000 -0.00807 0.01237 0.00430 0.52218 D17 1.47974 -0.00026 -0.01410 0.02333 0.00922 1.48896 D18 -0.66016 0.00021 -0.01170 0.02066 0.00895 -0.65121 D19 -2.71155 0.00005 -0.01414 0.02392 0.00977 -2.70177 D20 -0.00262 -0.00007 -0.00121 0.00137 0.00016 -0.00245 D21 3.13110 -0.00000 -0.00042 0.00072 0.00031 3.13140 D22 -0.00190 0.00001 0.00016 -0.00069 -0.00053 -0.00243 D23 -3.13547 -0.00006 -0.00065 -0.00003 -0.00068 -3.13614 D24 0.00577 0.00005 0.00100 -0.00032 0.00068 0.00645 D25 3.13439 0.00012 0.00566 -0.00773 -0.00206 3.13233 D26 -0.00820 0.00001 0.00257 -0.00617 -0.00360 -0.01180 D27 -3.12826 0.00017 -0.00093 0.00791 0.00697 -3.12129 D28 0.01290 0.00000 -0.00134 0.00377 0.00243 0.01534 D29 3.14151 0.00000 -0.00215 0.00446 0.00231 -3.13936 D30 0.94925 0.00011 -0.01487 0.01096 -0.00391 0.94535 D31 3.07565 -0.00030 -0.01524 0.01426 -0.00098 3.07467 D32 -1.09256 0.00047 -0.01313 0.01211 -0.00102 -1.09358 D33 3.07310 -0.00011 -0.01406 0.00859 -0.00547 3.06763 D34 -1.08368 -0.00052 -0.01443 0.01189 -0.00254 -1.08623 D35 1.03129 0.00025 -0.01232 0.00973 -0.00259 1.02870 D36 -1.10717 0.00009 -0.01303 0.00845 -0.00458 -1.11175 D37 1.01923 -0.00032 -0.01340 0.01175 -0.00165 1.01758 D38 3.13421 0.00045 -0.01129 0.00959 -0.00170 3.13251 D39 -0.97130 -0.00038 -0.01702 -0.04679 -0.06380 -1.03510 D40 1.15639 -0.00118 -0.02114 -0.04255 -0.06369 1.09270 D41 -3.06535 -0.00041 -0.01919 -0.04160 -0.06079 -3.12614 D42 -3.08866 -0.00070 -0.01874 -0.04636 -0.06511 3.12942 D43 -0.96097 -0.00149 -0.02286 -0.04212 -0.06499 -1.02596 D44 1.10047 -0.00073 -0.02092 -0.04117 -0.06209 1.03838 D45 1.09075 -0.00013 -0.01816 -0.04704 -0.06520 1.02555 D46 -3.06475 -0.00093 -0.02228 -0.04280 -0.06508 -3.12983 D47 -1.00330 -0.00016 -0.02034 -0.04185 -0.06218 -1.06549 D48 -0.05247 0.00043 0.01506 0.01079 0.02585 -0.02662 D49 3.11517 0.00090 0.02354 0.00575 0.02929 -3.13872 D50 2.01960 -0.00001 0.01477 0.00851 0.02328 2.04288 D51 -1.09595 0.00046 0.02325 0.00347 0.02672 -1.06923 D52 -2.15298 0.00107 0.01706 0.00820 0.02526 -2.12772 D53 1.01465 0.00153 0.02554 0.00316 0.02871 1.04336 D54 1.01920 -0.00018 -0.00632 0.01288 0.00655 1.02576 D55 3.11352 -0.00009 -0.00543 0.01206 0.00663 3.12015 D56 -1.07736 -0.00006 -0.00326 0.00886 0.00559 -1.07177 D57 -1.11712 0.00017 -0.00190 0.00525 0.00335 -1.11377 D58 0.97720 0.00026 -0.00101 0.00443 0.00343 0.98063 D59 3.06950 0.00030 0.00116 0.00123 0.00239 3.07189 D60 3.10055 -0.00009 -0.00449 0.00881 0.00432 3.10487 D61 -1.08831 0.00000 -0.00360 0.00799 0.00439 -1.08392 D62 1.00399 0.00004 -0.00144 0.00479 0.00335 1.00734 D63 2.39031 0.00008 -0.00922 0.00597 -0.00325 2.38706 D64 -0.77453 -0.00011 -0.00543 -0.00928 -0.01470 -0.78923 D65 -1.75100 -0.00022 -0.01346 0.01143 -0.00203 -1.75303 D66 1.36735 -0.00040 -0.00967 -0.00382 -0.01348 1.35386 D67 0.32826 -0.00035 -0.01084 0.00587 -0.00497 0.32330 D68 -2.83657 -0.00054 -0.00705 -0.00937 -0.01642 -2.85299 D69 -0.01156 -0.00003 -0.00050 0.00034 -0.00016 -0.01172 D70 -3.13913 -0.00003 0.00038 -0.00042 -0.00003 -3.13916 D71 3.10530 -0.00001 -0.00197 0.00236 0.00038 3.10569 D72 -0.02227 -0.00001 -0.00109 0.00161 0.00051 -0.02175 D73 2.85059 0.00002 -0.00206 0.00431 0.00224 2.85284 D74 -0.29241 0.00002 -0.00278 0.00531 0.00253 -0.28987 D75 -0.30567 0.00002 -0.00298 0.00508 0.00210 -0.30357 D76 2.83452 0.00001 -0.00370 0.00608 0.00238 2.83690 D77 3.12797 0.00000 -0.00141 0.00234 0.00093 3.12890 D78 -0.03111 -0.00004 -0.00354 0.00493 0.00139 -0.02972 D79 -0.01222 0.00001 -0.00070 0.00134 0.00064 -0.01158 D80 3.11188 -0.00004 -0.00283 0.00393 0.00110 3.11298 D81 -3.13167 0.00001 0.00156 -0.00240 -0.00084 -3.13251 D82 0.00184 0.00003 0.00233 -0.00338 -0.00104 0.00080 D83 0.00854 0.00000 0.00086 -0.00141 -0.00055 0.00798 D84 -3.14114 0.00002 0.00163 -0.00239 -0.00076 3.14129 D85 0.00748 -0.00001 -0.00019 0.00002 -0.00017 0.00731 D86 3.13988 -0.00002 -0.00070 0.00063 -0.00007 3.13981 D87 -3.11681 0.00003 0.00194 -0.00258 -0.00063 -3.11745 D88 0.01558 0.00002 0.00143 -0.00197 -0.00054 0.01505 D89 3.13885 0.00002 0.00107 -0.00162 -0.00055 3.13830 D90 0.00100 0.00002 0.00094 -0.00134 -0.00039 0.00061 D91 0.00642 0.00002 0.00155 -0.00219 -0.00064 0.00577 D92 -3.13143 0.00002 0.00142 -0.00191 -0.00048 -3.13191 D93 3.14072 -0.00001 -0.00091 0.00154 0.00064 3.14135 D94 0.00317 -0.00003 -0.00166 0.00230 0.00064 0.00381 D95 -0.00463 -0.00001 -0.00079 0.00126 0.00048 -0.00415 D96 3.14101 -0.00003 -0.00154 0.00202 0.00048 3.14150 D97 -0.00021 -0.00000 -0.00012 0.00012 -0.00000 -0.00021 D98 -3.13368 -0.00002 -0.00088 0.00107 0.00020 -3.13348 D99 3.13732 0.00002 0.00063 -0.00063 -0.00000 3.13732 D100 0.00385 -0.00000 -0.00013 0.00032 0.00019 0.00405 D101 -3.11098 0.00008 0.00350 -0.00285 0.00065 -3.11033 D102 0.02450 0.00017 0.00073 0.00236 0.00309 0.02759 D103 0.00576 -0.00035 -0.00459 0.00197 -0.00262 0.00314 D104 3.14125 -0.00026 -0.00736 0.00718 -0.00018 3.14106 D105 -0.02339 0.00047 -0.00122 0.00642 0.00521 -0.01818 D106 3.10893 -0.00014 -0.00419 0.00366 -0.00052 3.10842 D107 -3.13982 0.00094 0.00703 0.00154 0.00856 -3.13126 D108 -0.00750 0.00033 0.00406 -0.00122 0.00283 -0.00466 D109 3.13843 0.00014 0.00211 -0.00123 0.00087 3.13930 D110 -0.00036 0.00012 0.00221 -0.00172 0.00049 0.00013 D111 0.00296 0.00005 0.00490 -0.00647 -0.00157 0.00139 D112 -3.13583 0.00003 0.00500 -0.00695 -0.00195 -3.13779 D113 3.14071 0.00013 0.00113 0.00007 0.00120 -3.14127 D114 0.00089 -0.00007 -0.00111 0.00076 -0.00036 0.00054 D115 -0.00369 0.00014 0.00103 0.00055 0.00159 -0.00210 D116 3.13968 -0.00006 -0.00121 0.00124 0.00003 3.13970 D117 0.00210 -0.00017 -0.00167 0.00026 -0.00141 0.00069 D118 -3.13952 -0.00031 -0.00221 -0.00081 -0.00303 3.14064 D119 -3.14129 0.00003 0.00061 -0.00043 0.00017 -3.14112 D120 0.00028 -0.00011 0.00007 -0.00151 -0.00144 -0.00116 D121 3.13600 -0.00066 -0.00383 -0.00263 -0.00646 3.12954 D122 0.00357 -0.00007 -0.00091 0.00010 -0.00081 0.00276 D123 -0.00557 -0.00053 -0.00330 -0.00159 -0.00489 -0.01046 D124 -3.13800 0.00007 -0.00038 0.00115 0.00076 -3.13724 Item Value Threshold Converged? Maximum Force 0.002487 0.000002 NO RMS Force 0.000532 0.000001 NO Maximum Displacement 0.331436 0.000006 NO RMS Displacement 0.085362 0.000004 NO Predicted change in Energy=-2.718082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973856 7.903378 6.663118 2 9 0 -2.013006 10.799449 2.876724 3 9 0 2.360339 9.506312 -0.044999 4 8 0 1.101753 8.420386 4.456366 5 7 0 1.140078 11.188726 5.051174 6 7 0 2.185615 10.919684 5.859353 7 7 0 2.719943 12.554987 4.396106 8 7 0 -0.481439 7.363290 6.500417 9 7 0 3.723077 4.233160 12.042495 10 6 0 3.106374 11.762307 5.431350 11 6 0 1.477084 12.158801 4.183473 12 6 0 -0.085559 10.415852 5.135481 13 6 0 -0.047971 9.185716 4.191214 14 6 0 -1.337693 8.327064 4.379508 15 6 0 -1.332303 7.111712 3.442535 16 6 0 -1.464588 7.862033 5.808211 17 6 0 -2.203248 7.209092 8.031067 18 6 0 -0.878343 6.995407 7.771846 19 6 0 2.947872 4.704700 11.322803 20 6 0 0.108588 6.412501 8.699330 21 6 0 -0.148879 6.346307 10.075525 22 6 0 0.776837 5.783492 10.939904 23 6 0 1.982411 5.285874 10.429724 24 6 0 2.256869 5.353874 9.059164 25 6 0 1.321110 5.915451 8.203296 26 6 0 0.061749 9.664090 2.748627 27 6 0 1.178361 9.346599 1.975857 28 6 0 1.271986 9.824783 0.678118 29 6 0 0.293709 10.617268 0.099391 30 6 0 -0.825824 10.938338 0.860239 31 6 0 -0.919446 10.458890 2.156231 32 1 0 4.086372 11.812098 5.884474 33 1 0 0.791884 12.543372 3.440543 34 1 0 0.969851 8.008520 5.329567 35 1 0 -2.200801 8.955969 4.148385 36 1 0 -2.762667 6.982029 8.926595 37 1 0 -1.070693 6.750325 10.479484 38 1 0 0.575785 5.735126 12.003978 39 1 0 3.192644 4.966377 8.672463 40 1 0 1.522441 5.965221 7.139559 41 1 0 1.968078 8.733016 2.389770 42 1 0 0.409245 10.970481 -0.918239 43 1 0 -1.624286 11.554697 0.464480 44 1 0 -0.930561 11.062457 4.895395 45 1 0 -0.173390 10.086144 6.171505 46 1 0 -0.453466 6.493940 3.638316 47 1 0 -2.229340 6.509808 3.601143 48 1 0 -1.312058 7.433905 2.398896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862843 0.000000 3 F 8.719052 5.416163 0.000000 4 O 4.663436 4.225747 4.798496 0.000000 5 N 5.506026 3.849897 5.503684 2.831778 0.000000 6 N 6.030281 5.151597 6.073675 3.064249 1.348587 7 N 7.693904 5.271740 5.398810 4.440394 2.189009 8 N 2.555447 5.223412 7.450551 2.793222 4.400407 9 N 9.341151 12.650302 13.257854 9.052820 10.194623 10 C 7.306010 5.801833 5.969630 4.017155 2.083231 11 C 6.638383 3.966883 5.069104 3.767106 1.344442 12 C 4.121706 2.994024 5.800609 2.419255 1.451423 13 C 4.039246 2.862408 4.883466 1.406379 2.482546 14 C 2.841024 2.971043 5.885773 2.442440 3.844423 15 C 3.700485 3.792480 5.615390 2.943656 5.032139 16 C 1.735070 4.186023 7.182881 2.953870 4.292350 17 C 1.716727 6.284433 9.556484 5.016846 5.991249 18 C 2.538674 6.302413 8.825915 4.116278 5.390732 19 C 8.186028 11.536573 12.354254 8.022620 9.200220 20 C 3.983759 7.592708 9.544912 4.797991 6.097978 21 C 4.695689 8.667652 10.895266 6.118891 7.096093 22 C 6.070627 9.897370 11.706193 7.006785 8.001602 23 C 6.753017 10.169104 11.299325 6.803068 8.030068 24 C 6.292972 9.279476 10.006959 5.650091 7.166359 25 C 4.977020 7.958777 9.055863 4.512460 6.146224 26 C 5.257209 2.368556 3.621154 2.354736 2.964629 27 C 6.426057 3.620381 2.346580 2.648899 3.585034 28 C 7.585460 4.071243 1.344929 4.034411 4.582723 29 C 7.818228 3.614928 2.350752 4.945954 5.055992 30 C 6.891910 2.344121 3.608571 4.794556 4.635881 31 C 5.573443 1.353131 4.063227 3.678501 3.626981 32 H 8.107478 6.875641 6.592003 4.738265 3.124682 33 H 6.789354 3.350607 4.881883 4.257573 2.133175 34 H 4.164401 4.764784 5.750026 0.974429 3.196903 35 H 2.833627 2.247400 6.220237 3.359846 4.118458 36 H 2.452919 7.192748 10.635163 6.081575 6.924348 37 H 4.417715 8.665178 11.407549 6.617142 7.352105 38 H 6.769495 10.754347 12.750856 8.028307 8.854471 39 H 7.119632 9.732117 9.863969 5.837591 7.486280 40 H 4.919363 7.351252 8.053525 3.661193 5.638489 41 H 6.585781 4.511795 2.584561 2.262538 3.714723 42 H 8.850394 4.505364 2.590967 5.989068 6.017943 43 H 7.319603 2.557425 4.509179 5.761107 5.367812 44 H 4.156884 2.305622 6.136701 3.362081 2.080326 45 H 3.584517 3.840387 6.738020 2.709694 2.048420 46 H 4.181903 4.642154 5.527992 2.607510 5.155246 47 H 3.445582 4.355755 6.583202 3.934196 5.945405 48 H 4.600605 3.470811 4.873807 3.321568 5.210204 6 7 8 9 10 6 N 0.000000 7 N 2.258498 0.000000 8 N 4.491334 6.452185 0.000000 9 N 9.236051 11.345763 7.628256 0.000000 10 C 1.319468 1.359927 5.776387 10.038705 0.000000 11 C 2.201364 1.321694 5.674589 11.385275 2.090214 12 C 2.436405 3.604638 3.367180 10.021887 3.476912 13 C 3.283023 4.365239 2.973474 10.019542 4.257540 14 C 4.617935 5.860035 2.481992 10.054492 5.714630 15 C 5.719914 6.852681 3.184008 10.382786 6.729433 16 C 4.761914 6.444234 1.301720 8.885206 6.020619 17 C 6.143855 8.125844 2.308959 7.750423 7.462062 18 C 5.333424 7.433183 1.381811 6.858682 6.639218 19 C 8.310015 10.471776 6.487193 1.158123 9.194789 20 C 5.717885 7.941477 2.467256 5.384311 6.948873 21 C 6.643926 8.890087 3.731789 4.829741 7.842071 22 C 7.360511 9.615097 4.877301 3.507073 8.456780 23 C 7.257369 9.475680 5.081896 2.595987 8.257797 24 C 6.420445 8.591541 4.252443 3.507995 7.412874 25 C 5.593191 7.780416 2.871448 4.831045 6.712419 26 C 3.970383 4.258810 4.434485 11.369973 4.568288 27 C 4.309374 4.304397 5.211535 11.574111 4.636088 28 C 5.373893 4.834669 6.559925 12.900510 5.450889 29 C 6.070250 5.301238 7.222351 13.969793 6.136122 30 C 5.836116 5.261974 6.686641 13.809227 6.085734 31 C 4.854570 4.759812 5.352246 12.571831 5.350937 32 H 2.099979 2.152732 6.405949 9.772078 1.080832 33 H 3.229473 2.151894 6.149587 12.314426 3.151229 34 H 3.199005 4.960296 1.973183 8.179058 4.320417 35 H 5.101395 6.101476 3.320374 10.941399 6.139026 36 H 7.028413 9.035607 3.351970 7.702596 8.337471 37 H 7.023724 9.223367 4.068896 5.635544 8.249333 38 H 8.199245 10.439715 5.835909 3.487525 9.269856 39 H 6.661048 8.723398 4.895085 3.489424 7.529735 40 H 5.159984 7.237787 2.525596 5.646381 6.247641 41 H 4.106927 4.381570 4.977319 10.793694 4.441119 42 H 7.006699 6.007682 8.297084 14.978438 6.943974 43 H 6.635002 5.943954 7.436836 14.705428 6.862365 44 H 3.264989 3.975313 4.057295 10.925964 4.132056 45 H 2.521336 4.197452 2.759893 9.160153 3.756887 46 H 5.611147 6.883390 2.991350 9.653230 6.606294 47 H 6.636140 7.853124 3.491330 10.576900 7.707675 48 H 6.029854 6.816990 4.185378 11.340033 6.888641 11 12 13 14 15 11 C 0.000000 12 C 2.527062 0.000000 13 C 3.341419 1.551221 0.000000 14 C 4.758530 2.549974 1.560808 0.000000 15 C 5.823637 3.916348 2.551769 1.534610 0.000000 16 C 5.454853 2.979308 2.524603 1.507829 2.485337 17 C 7.269693 4.811687 4.826669 3.915728 4.671472 18 C 6.714543 4.390714 4.278773 3.673182 4.354600 19 C 10.425779 8.949967 8.939471 8.927313 9.285054 20 C 7.435436 5.363351 5.295125 4.941472 5.495358 21 C 8.434757 6.400722 6.534336 6.146649 6.781069 22 C 9.315808 7.476216 7.602648 7.347094 7.900835 23 C 9.300975 7.656513 7.632184 7.541687 7.946184 24 C 8.407583 6.819522 6.610010 6.607565 6.893379 25 C 7.427161 5.625284 5.354047 5.244660 5.580008 26 C 3.207107 2.506775 1.523790 2.530978 2.989904 27 C 3.587657 3.567075 2.537239 3.625951 3.667329 28 C 4.216303 4.696848 3.806906 4.770102 4.667449 29 C 4.522878 5.054366 4.348460 5.121124 5.109741 30 C 4.223363 4.370203 3.843453 4.412031 4.644118 31 C 3.569700 3.094051 2.553742 3.108468 3.609519 32 H 3.134006 4.462679 5.182452 6.620489 7.577516 33 H 1.081360 2.858157 3.541569 4.816015 5.832247 34 H 4.335395 2.635680 1.928108 2.515719 3.108870 35 H 4.877110 2.753155 2.165478 1.092655 2.157266 36 H 8.201930 5.773265 5.886395 4.951330 5.669010 37 H 8.682311 6.554764 6.820515 6.306116 7.051077 38 H 10.160524 8.338035 8.563581 8.277203 8.878857 39 H 8.650152 7.276925 6.956004 7.088556 7.240839 40 H 6.863012 5.139077 4.640099 4.623478 4.809573 41 H 3.898006 3.819463 2.741275 3.879687 3.824847 42 H 5.346012 6.099178 5.431478 6.172971 6.077783 43 H 4.879994 5.048059 4.688858 5.082046 5.356695 44 H 2.739627 1.090765 2.190203 2.813231 4.228544 45 H 3.312438 1.090764 2.179002 2.767890 4.199715 46 H 6.009565 4.214055 2.777730 2.166002 1.091938 47 H 6.781431 4.712449 3.502434 2.168711 1.091843 48 H 5.769633 4.229090 2.806985 2.172835 1.092429 16 17 18 19 20 16 C 0.000000 17 C 2.431674 0.000000 18 C 2.224991 1.366832 0.000000 19 C 7.736231 6.606174 5.700575 0.000000 20 C 3.596470 2.534900 1.474463 4.226195 0.000000 21 C 4.715770 3.024011 2.502077 3.720274 1.401636 22 C 5.973156 4.401656 3.774248 2.454342 2.421235 23 C 6.314807 5.193464 4.262715 1.437869 2.788326 24 C 5.541552 4.938771 3.765816 2.454175 2.421834 25 C 4.157611 3.758227 2.487980 3.720698 1.401184 26 C 3.864992 6.249911 5.765272 10.317061 6.781290 27 C 4.886313 7.257395 6.584195 10.585074 7.413396 28 C 6.136699 8.543123 7.934120 11.930346 8.794146 29 C 6.578263 8.986764 8.564937 12.960247 9.574617 30 C 5.861236 8.199106 7.957372 12.750069 9.099872 31 C 4.514178 6.835424 6.597919 11.493167 7.761589 32 H 6.813369 8.084234 7.170152 9.021458 7.273365 33 H 5.710731 7.648416 7.233931 11.323563 8.106128 34 H 2.485367 4.243317 3.225979 7.123669 3.826794 35 H 2.119841 4.257558 4.326912 9.800734 5.702071 36 H 3.490521 1.080036 2.210045 6.598355 2.936003 37 H 4.817866 2.736401 2.725503 4.587443 2.161891 38 H 6.861078 5.067507 4.649058 2.674430 3.405555 39 H 6.186968 5.878504 4.636918 2.674451 3.406375 40 H 3.780572 4.027749 2.687905 4.595682 2.152191 41 H 4.922148 7.179591 6.331519 9.848168 6.975174 42 H 7.643221 10.053022 9.642442 13.983839 10.647217 43 H 6.497440 8.744868 8.645296 13.628289 9.861937 44 H 3.370628 5.128410 4.981726 9.837423 6.096872 45 H 2.597276 3.981924 3.551155 8.077010 4.468229 46 H 2.757261 4.782200 4.185458 8.591962 5.092780 47 H 2.698983 4.484853 4.410869 9.470268 5.609536 48 H 3.439475 5.706672 5.408233 10.258249 6.538882 21 22 23 24 25 21 C 0.000000 22 C 1.385951 0.000000 23 C 2.406735 1.400470 0.000000 24 C 2.793839 2.431512 1.399424 0.000000 25 C 2.419038 2.793326 2.406381 1.386912 0.000000 26 C 8.045836 9.092162 9.047484 7.951062 6.737336 27 C 8.738876 9.654590 9.412963 8.202333 7.111551 28 C 10.120766 11.039993 10.779621 9.549919 8.480188 29 C 10.860951 11.879206 11.746968 10.575199 9.425280 30 C 10.318260 11.434186 11.463489 10.388050 9.152005 31 C 8.956692 10.094039 10.179959 9.154269 7.888594 32 H 8.085613 8.535484 8.226637 7.425254 6.913325 33 H 9.127521 10.096367 10.145801 9.241426 8.178828 34 H 5.151565 6.038533 5.869385 4.755360 3.572483 35 H 6.793505 8.065710 8.391906 7.547295 6.171783 36 H 2.925076 4.244761 5.258527 5.278655 4.282287 37 H 1.084507 2.135444 3.386523 3.878151 3.405696 38 H 2.148863 1.083981 2.158402 3.412233 3.877269 39 H 3.877958 3.412490 2.157477 1.084143 2.150232 40 H 3.399770 3.877057 3.390910 2.144298 1.083765 41 H 8.321582 9.122694 8.747792 7.482167 6.492636 42 H 11.939738 12.948187 12.789288 11.597783 10.468392 43 H 11.030700 12.198635 12.313103 11.286371 10.018269 44 H 7.048890 8.204802 8.513702 7.751426 6.519502 45 H 5.406326 6.492563 6.769232 6.053025 4.874052 46 H 6.446102 7.438520 7.315473 6.166949 4.931816 47 H 6.802403 7.963796 8.115811 7.159068 5.842839 48 H 7.840057 8.946294 8.942135 7.837279 6.552124 26 27 28 29 30 26 C 0.000000 27 C 1.394560 0.000000 28 C 2.403644 1.386200 0.000000 29 C 2.825032 2.432762 1.385635 0.000000 30 C 2.444893 2.791951 2.382011 1.391161 0.000000 31 C 1.394770 2.381285 2.718324 2.393203 1.385002 32 H 5.535799 5.460083 6.243103 7.019908 7.080682 33 H 3.049935 3.537517 3.905408 3.888618 3.442539 34 H 3.197939 3.616809 5.002607 5.883662 5.637657 35 H 2.753160 4.036237 4.985764 5.037544 4.078266 36 H 7.303291 8.332806 9.612338 10.023768 9.190747 37 H 8.338980 9.171180 10.535995 11.160697 10.494249 38 H 10.067895 10.675629 12.061720 12.869890 12.378241 39 H 8.183082 8.251558 9.550004 10.669300 10.622769 40 H 5.924148 6.181904 7.530549 8.527326 8.347221 41 H 2.151689 1.082340 2.146217 3.405841 3.874118 42 H 3.908110 3.406512 2.145997 1.083365 2.165505 43 H 3.410929 3.874892 3.380331 2.165818 1.083544 44 H 2.747493 3.989414 4.916144 4.969777 4.038422 45 H 3.456807 4.469633 5.686363 6.113170 5.418620 46 H 3.332693 3.682974 4.778543 5.484897 5.254430 47 H 3.990660 4.722432 5.638477 5.958127 5.393912 48 H 2.642609 3.168524 3.918502 4.242642 3.858100 31 32 33 34 35 31 C 0.000000 32 H 6.386641 0.000000 33 H 2.987168 4.166679 0.000000 34 H 4.432135 4.948519 4.915788 0.000000 35 H 2.805230 7.120395 4.725109 3.513671 0.000000 36 H 7.830954 8.915907 8.582548 5.284314 5.200329 37 H 9.113334 8.563351 9.304583 5.680538 6.798883 38 H 11.023964 9.311399 10.942182 7.061966 8.932727 39 H 9.462466 7.445504 9.515644 5.036903 8.091562 40 H 7.140688 6.506532 7.582117 2.785048 5.635089 41 H 3.372088 5.116726 4.123878 3.188066 4.530120 42 H 3.388143 7.778592 4.649664 6.937044 6.044939 43 H 2.135325 7.877450 3.958826 6.555456 4.544987 44 H 2.804894 5.168158 2.697502 3.623066 2.570763 45 H 4.100971 4.605093 3.798405 2.516422 3.079075 46 H 4.258467 7.344261 6.179453 2.679574 3.061852 47 H 4.404412 8.556641 6.749628 3.932991 2.506790 48 H 3.059994 7.775659 5.623010 3.758474 2.483396 36 37 38 39 40 36 H 0.000000 37 H 2.308230 0.000000 38 H 4.708536 2.462845 0.000000 39 H 6.292309 4.962241 4.305568 0.000000 40 H 4.752846 4.300678 4.961016 2.477309 0.000000 41 H 8.256875 8.866152 10.166555 7.426935 5.515413 42 H 11.085555 12.243693 13.943471 11.652388 9.550914 43 H 9.685690 11.121544 13.109834 11.574962 9.257473 44 H 6.021385 7.056640 9.010078 8.272198 6.085664 45 H 4.891871 5.521912 7.315078 6.617929 4.560151 46 H 5.791074 6.873738 8.462829 6.400797 4.054930 47 H 5.372883 6.979390 8.892497 7.582768 5.185829 48 H 6.702187 8.113041 9.935161 8.107939 5.715357 41 42 43 44 45 41 H 0.000000 42 H 4.287089 0.000000 43 H 4.957187 2.527543 0.000000 44 H 4.484034 5.966731 4.511824 0.000000 45 H 4.551743 7.168402 6.068927 1.776219 0.000000 46 H 3.526500 6.445610 6.087308 4.762270 4.404477 47 H 4.901877 6.876377 5.971235 4.908007 4.860440 48 H 3.528039 5.145254 4.562935 4.420909 4.750107 46 47 48 46 H 0.000000 47 H 1.776334 0.000000 48 H 1.776760 1.772219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2347052 0.0722416 0.0649098 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6639807789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.038195 -0.002033 0.001023 Rot= 0.999999 -0.000129 -0.000622 0.000966 Ang= -0.13 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3440 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2800 2679. Error on total polarization charges = 0.00868 SCF Done: E(RM062X) = -1794.87806273 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 -0.000324737 0.000613621 -0.000208698 2 9 -0.000690405 0.000248510 0.000420220 3 9 -0.001467989 0.000430633 0.000770095 4 8 -0.001865442 0.000692155 0.000179245 5 7 -0.000600014 -0.001658340 0.001005336 6 7 -0.000307520 -0.000749461 0.000400795 7 7 -0.001383811 -0.000342407 -0.000409816 8 7 -0.000663596 0.000553768 0.000455696 9 7 -0.000568216 0.000499333 -0.000589165 10 6 -0.001351294 0.000265435 -0.000803766 11 6 0.002155122 0.001452943 0.000200726 12 6 0.001484030 0.000116620 -0.000333560 13 6 0.000878655 -0.000254179 0.000130468 14 6 0.000575410 0.000087280 0.000241280 15 6 -0.000104741 -0.000173675 0.000155131 16 6 0.000347155 -0.000406876 -0.000389922 17 6 0.000061486 -0.000106838 -0.000121271 18 6 0.000426357 -0.000143181 -0.000080982 19 6 0.000810210 -0.000834913 0.000976675 20 6 0.000336689 -0.000047686 0.000123851 21 6 0.000548908 -0.000363461 -0.000735210 22 6 0.000249277 0.000025777 -0.000990444 23 6 0.000239919 0.000026558 0.000191862 24 6 -0.001033237 0.000357018 0.000570181 25 6 -0.000565898 0.000188168 0.000249511 26 6 0.000075432 0.000106468 -0.000511198 27 6 -0.000225087 -0.000072344 0.000236914 28 6 0.001488656 -0.000301335 -0.001051586 29 6 0.000039364 -0.000131289 -0.000006944 30 6 0.000084093 -0.000131410 0.000182942 31 6 0.000660479 0.000289220 -0.000284978 32 1 -0.000194792 -0.000014265 -0.000098493 33 1 0.000159432 -0.000067692 -0.000322646 34 1 0.000848572 -0.000368876 -0.000270505 35 1 -0.000215027 0.000361804 -0.000096229 36 1 0.000178127 -0.000075179 -0.000142620 37 1 -0.000145439 0.000210978 -0.000124880 38 1 0.000346163 -0.000136600 0.000051930 39 1 0.000045397 -0.000010956 0.000308337 40 1 -0.000260259 0.000202965 -0.000102544 41 1 -0.000011793 0.000173864 0.000201740 42 1 0.000167681 -0.000077000 0.000079225 43 1 -0.000129710 -0.000009046 0.000122795 44 1 -0.000281621 0.000199529 -0.000424356 45 1 0.000052232 -0.000347252 0.000607217 46 1 0.000192923 0.000174735 0.000002975 47 1 -0.000096803 -0.000295214 0.000060093 48 1 0.000035659 -0.000157908 0.000174569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155122 RMS 0.000557518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285666 RMS 0.000387187 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.66D-04 DEPred=-2.72D-04 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.2426D-01 6.3011D-01 Trust test= 6.11D-01 RLast= 2.10D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00258 0.00308 0.00402 0.00622 0.00764 Eigenvalues --- 0.01088 0.01106 0.01176 0.01401 0.01516 Eigenvalues --- 0.01596 0.01690 0.01712 0.01723 0.01794 Eigenvalues --- 0.02027 0.02099 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02200 0.02208 0.02209 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02287 0.02369 0.02470 Eigenvalues --- 0.02533 0.02564 0.02617 0.04245 0.04563 Eigenvalues --- 0.04825 0.05339 0.05409 0.05619 0.05650 Eigenvalues --- 0.05881 0.06526 0.07390 0.09429 0.12626 Eigenvalues --- 0.15669 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16052 0.16408 0.16689 Eigenvalues --- 0.17555 0.18588 0.19443 0.22000 0.22156 Eigenvalues --- 0.22381 0.22829 0.23288 0.23547 0.23734 Eigenvalues --- 0.23752 0.24406 0.24638 0.24923 0.24981 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25101 Eigenvalues --- 0.26754 0.27083 0.28226 0.28943 0.29015 Eigenvalues --- 0.30692 0.31182 0.33155 0.33749 0.34515 Eigenvalues --- 0.34536 0.34627 0.34719 0.34801 0.34878 Eigenvalues --- 0.35293 0.35390 0.35492 0.35496 0.35531 Eigenvalues --- 0.35550 0.35604 0.35723 0.35802 0.36028 Eigenvalues --- 0.36120 0.39506 0.40104 0.41938 0.42554 Eigenvalues --- 0.43059 0.43165 0.44872 0.45768 0.46612 Eigenvalues --- 0.46740 0.46840 0.46887 0.47056 0.47476 Eigenvalues --- 0.47857 0.48066 0.48360 0.49635 0.52325 Eigenvalues --- 0.52548 0.53936 0.54167 0.57108 0.60242 Eigenvalues --- 0.64252 0.65409 1.29857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.85877872D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47783 0.27218 0.28099 -0.03100 Iteration 1 RMS(Cart)= 0.03794822 RMS(Int)= 0.00014412 Iteration 2 RMS(Cart)= 0.00042776 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27881 0.00000 0.00155 -0.00074 0.00080 3.27961 R2 3.24414 0.00034 0.00029 0.00052 0.00081 3.24495 R3 2.55705 0.00084 0.00065 0.00046 0.00111 2.55816 R4 2.54155 -0.00170 -0.00194 -0.00063 -0.00257 2.53898 R5 2.65767 -0.00102 -0.00164 -0.00049 -0.00213 2.65554 R6 1.84140 -0.00020 -0.00117 0.00024 -0.00092 1.84048 R7 2.54846 -0.00093 0.00042 -0.00118 -0.00076 2.54770 R8 2.54063 0.00116 0.00090 0.00093 0.00184 2.54246 R9 2.74279 -0.00187 -0.00205 -0.00124 -0.00329 2.73950 R10 2.49343 -0.00005 -0.00013 -0.00002 -0.00015 2.49328 R11 2.56989 -0.00029 -0.00010 -0.00025 -0.00036 2.56953 R12 2.49764 -0.00229 -0.00106 -0.00168 -0.00274 2.49490 R13 2.45990 -0.00051 -0.00086 0.00005 -0.00082 2.45908 R14 2.61124 -0.00062 -0.00021 -0.00046 -0.00066 2.61059 R15 2.18854 -0.00095 -0.00021 -0.00026 -0.00047 2.18806 R16 2.04248 -0.00022 0.00002 -0.00040 -0.00038 2.04209 R17 2.04347 0.00010 0.00020 -0.00000 0.00020 2.04367 R18 2.93138 -0.00102 -0.00023 -0.00107 -0.00130 2.93008 R19 2.06125 0.00043 0.00010 0.00072 0.00083 2.06207 R20 2.06125 0.00068 0.00054 0.00031 0.00085 2.06209 R21 2.94950 -0.00065 -0.00116 0.00036 -0.00080 2.94870 R22 2.87955 0.00001 0.00104 -0.00095 0.00010 2.87964 R23 2.89999 0.00012 -0.00004 0.00012 0.00008 2.90008 R24 2.84938 -0.00070 -0.00092 -0.00029 -0.00121 2.84817 R25 2.06482 0.00040 0.00036 0.00018 0.00054 2.06536 R26 2.06346 0.00006 -0.00007 -0.00002 -0.00009 2.06337 R27 2.06328 0.00025 0.00006 0.00034 0.00040 2.06368 R28 2.06439 -0.00021 0.00002 -0.00020 -0.00018 2.06421 R29 2.58294 -0.00001 0.00005 -0.00006 -0.00001 2.58293 R30 2.04097 -0.00019 -0.00005 -0.00026 -0.00031 2.04066 R31 2.78633 -0.00009 -0.00022 0.00010 -0.00012 2.78621 R32 2.71718 0.00054 0.00010 0.00062 0.00072 2.71790 R33 2.64871 -0.00085 -0.00031 -0.00077 -0.00108 2.64762 R34 2.64785 -0.00108 -0.00027 -0.00101 -0.00128 2.64657 R35 2.61907 0.00014 -0.00024 0.00026 0.00002 2.61909 R36 2.04942 0.00016 0.00019 0.00012 0.00031 2.04973 R37 2.64650 -0.00081 -0.00006 -0.00087 -0.00093 2.64558 R38 2.04843 -0.00001 0.00011 -0.00006 0.00005 2.04848 R39 2.64453 -0.00059 -0.00013 -0.00060 -0.00073 2.64380 R40 2.62088 0.00027 -0.00021 0.00038 0.00018 2.62106 R41 2.04873 -0.00007 0.00011 -0.00015 -0.00004 2.04869 R42 2.04802 0.00006 0.00005 0.00002 0.00008 2.04810 R43 2.63534 -0.00033 0.00006 -0.00045 -0.00038 2.63495 R44 2.63573 -0.00002 -0.00008 0.00009 0.00001 2.63574 R45 2.61954 0.00011 0.00038 -0.00012 0.00026 2.61980 R46 2.04533 -0.00003 -0.00008 0.00008 0.00000 2.04533 R47 2.61847 -0.00018 0.00025 -0.00026 -0.00001 2.61846 R48 2.62891 0.00020 -0.00014 0.00026 0.00012 2.62903 R49 2.04726 -0.00008 0.00003 -0.00013 -0.00010 2.04717 R50 2.61727 -0.00026 -0.00016 -0.00018 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-3.13348 -0.00003 -0.00031 -0.00039 -0.00070 -3.13418 D99 3.13732 0.00002 0.00010 0.00039 0.00049 3.13780 D100 0.00405 -0.00000 -0.00018 0.00006 -0.00012 0.00393 D101 -3.11033 0.00000 0.00064 0.00107 0.00171 -3.10862 D102 0.02759 -0.00004 -0.00084 0.00087 0.00003 0.02762 D103 0.00314 -0.00011 -0.00043 -0.00294 -0.00337 -0.00023 D104 3.14106 -0.00015 -0.00190 -0.00315 -0.00505 3.13601 D105 -0.01818 -0.00004 -0.00262 0.00115 -0.00147 -0.01966 D106 3.10842 0.00001 -0.00100 -0.00087 -0.00187 3.10655 D107 -3.13126 0.00007 -0.00155 0.00525 0.00370 -3.12756 D108 -0.00466 0.00012 0.00007 0.00323 0.00331 -0.00136 D109 3.13930 0.00005 0.00025 0.00131 0.00156 3.14086 D110 0.00013 0.00003 0.00063 0.00070 0.00133 0.00145 D111 0.00139 0.00010 0.00173 0.00151 0.00324 0.00463 D112 -3.13779 0.00007 0.00211 0.00091 0.00302 -3.13477 D113 -3.14127 0.00002 -0.00005 0.00084 0.00078 -3.14049 D114 0.00054 -0.00003 -0.00004 -0.00075 -0.00079 -0.00025 D115 -0.00210 0.00005 -0.00043 0.00145 0.00101 -0.00109 D116 3.13970 -0.00000 -0.00042 -0.00014 -0.00056 3.13914 D117 0.00069 -0.00004 0.00006 -0.00122 -0.00116 -0.00048 D118 3.14064 -0.00003 0.00062 -0.00191 -0.00130 3.13935 D119 -3.14112 0.00001 0.00005 0.00039 0.00044 -3.14069 D120 -0.00116 0.00002 0.00060 -0.00030 0.00030 -0.00086 D121 3.12954 0.00000 0.00172 -0.00313 -0.00141 3.12813 D122 0.00276 -0.00005 0.00011 -0.00114 -0.00103 0.00173 D123 -0.01046 -0.00001 0.00118 -0.00246 -0.00128 -0.01174 D124 -3.13724 -0.00005 -0.00043 -0.00047 -0.00090 -3.13814 Item Value Threshold Converged? Maximum Force 0.002286 0.000002 NO RMS Force 0.000387 0.000001 NO Maximum Displacement 0.142777 0.000006 NO RMS Displacement 0.038006 0.000004 NO Predicted change in Energy=-9.394101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975433 7.892109 6.638816 2 9 0 -2.008278 10.826431 2.913135 3 9 0 2.318547 9.545968 -0.082356 4 8 0 1.105727 8.394881 4.412828 5 7 0 1.151733 11.143622 5.063966 6 7 0 2.194025 10.856655 5.869495 7 7 0 2.740081 12.508374 4.426902 8 7 0 -0.480194 7.359410 6.490156 9 7 0 3.720952 4.292324 12.070710 10 6 0 3.119025 11.700026 5.452507 11 6 0 1.496430 12.122939 4.208243 12 6 0 -0.076223 10.376607 5.137350 13 6 0 -0.045814 9.163496 4.172161 14 6 0 -1.332356 8.300356 4.358173 15 6 0 -1.314060 7.077290 3.431383 16 6 0 -1.462879 7.845472 5.789139 17 6 0 -2.207019 7.209986 8.014633 18 6 0 -0.880036 7.000413 7.762825 19 6 0 2.943330 4.751910 11.346308 20 6 0 0.106058 6.429518 8.698536 21 6 0 -0.154799 6.373401 10.073957 22 6 0 0.770178 5.821033 10.945852 23 6 0 1.978996 5.323155 10.445032 24 6 0 2.256247 5.382071 9.075006 25 6 0 1.321622 5.933327 8.211076 26 6 0 0.051632 9.668468 2.737729 27 6 0 1.157496 9.356753 1.947709 28 6 0 1.242723 9.859936 0.658727 29 6 0 0.266190 10.673594 0.107079 30 6 0 -0.841492 10.991463 0.886501 31 6 0 -0.926645 10.486883 2.173313 32 1 0 4.098774 11.738021 5.906830 33 1 0 0.815927 12.518986 3.466875 34 1 0 0.993513 7.977872 5.285795 35 1 0 -2.197732 8.923555 4.118855 36 1 0 -2.768213 6.986581 8.909770 37 1 0 -1.079020 6.778968 10.471247 38 1 0 0.567215 5.780638 12.009922 39 1 0 3.195226 4.995254 8.695520 40 1 0 1.525509 5.976600 7.147501 41 1 0 1.945943 8.729297 2.342819 42 1 0 0.375741 11.046036 -0.904284 43 1 0 -1.637575 11.624569 0.512876 44 1 0 -0.919445 11.030285 4.908434 45 1 0 -0.163071 10.029660 6.168288 46 1 0 -0.428490 6.471504 3.633899 47 1 0 -2.204741 6.466584 3.593562 48 1 0 -1.294686 7.390728 2.385163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840075 0.000000 3 F 8.714105 5.416085 0.000000 4 O 4.675860 4.225936 4.796104 0.000000 5 N 5.485070 3.835668 5.513491 2.825186 0.000000 6 N 6.008634 5.138125 6.095732 3.060491 1.348184 7 N 7.672650 5.259975 5.411742 4.426300 2.188891 8 N 2.555795 5.210600 7.470736 2.811163 4.360902 9 N 9.343741 12.624571 13.314072 9.072681 10.130925 10 C 7.283542 5.787989 5.992950 4.007280 2.081054 11 C 6.618547 3.954898 5.072071 3.754054 1.345414 12 C 4.102748 2.980320 5.802605 2.418507 1.449681 13 C 4.035279 2.863873 4.882357 1.405253 2.479987 14 C 2.840369 2.987652 5.882087 2.440527 3.840965 15 C 3.702933 3.847932 5.624639 2.924833 5.027974 16 C 1.735495 4.177915 7.187859 2.965437 4.270816 17 C 1.717156 6.256472 9.565499 5.035003 5.954926 18 C 2.539529 6.279398 8.846335 4.136457 5.345850 19 C 8.188595 11.512456 12.409179 8.044947 9.139564 20 C 3.984621 7.567967 9.576609 4.819677 6.043701 21 C 4.697089 8.633784 10.923979 6.141961 7.040032 22 C 6.072027 9.863993 11.742826 7.029771 7.941796 23 C 6.755233 10.144648 11.347835 6.825364 7.969823 24 C 6.293313 9.262607 10.059781 5.668918 7.106608 25 C 4.977299 7.943480 9.100882 4.531286 6.089363 26 C 5.247576 2.369573 3.620330 2.353529 2.966088 27 C 6.421274 3.621343 2.346275 2.646638 3.592213 28 C 7.578037 4.072527 1.343569 4.032174 4.589363 29 C 7.804381 3.615318 2.349381 4.943362 5.057256 30 C 6.873778 2.344328 3.607490 4.792586 4.631124 31 C 5.556177 1.353721 4.062590 3.677287 3.620337 32 H 8.085248 6.862163 6.621530 4.729372 3.122303 33 H 6.770791 3.338788 4.867622 4.241114 2.134266 34 H 4.194109 4.770173 5.747320 0.973940 3.177455 35 H 2.831767 2.260662 6.199544 3.358386 4.128057 36 H 2.453600 7.161116 10.643492 6.100263 6.887465 37 H 4.418483 8.623835 11.427086 6.639935 7.298299 38 H 6.771813 10.716563 12.785463 8.052335 8.794861 39 H 7.120311 9.721886 9.926161 5.853625 7.427414 40 H 4.917969 7.344275 8.101860 3.674608 5.583812 41 H 6.586077 4.512106 2.585974 2.258923 3.723490 42 H 8.836061 4.506048 2.588487 5.986082 6.019276 43 H 7.297140 2.556499 4.508413 5.759011 5.359474 44 H 4.131520 2.282177 6.131539 3.360402 2.080099 45 H 3.563692 3.825657 6.742621 2.713667 2.046741 46 H 4.187429 4.688349 5.550593 2.580684 5.135259 47 H 3.449588 4.416995 6.592049 3.917745 5.941607 48 H 4.601071 3.548524 4.877413 3.298746 5.219690 6 7 8 9 10 6 N 0.000000 7 N 2.259962 0.000000 8 N 4.446053 6.413970 0.000000 9 N 9.158439 11.264696 7.628841 0.000000 10 C 1.319386 1.359739 5.733414 9.951732 0.000000 11 C 2.202243 1.320242 5.639626 11.317483 2.088029 12 C 2.433210 3.602879 3.331179 9.975395 3.472805 13 C 3.280946 4.360541 2.969261 10.015184 4.253173 14 C 4.610220 5.856354 2.481313 10.054027 5.707024 15 C 5.703915 6.850094 3.182926 10.380045 6.716165 16 C 4.737786 6.423644 1.301289 8.885668 5.997062 17 C 6.104833 8.088171 2.308307 7.752764 7.422378 18 C 5.282532 7.387236 1.381462 6.860080 6.589114 19 C 8.235584 10.396260 6.488589 1.157874 9.112852 20 C 5.653549 7.882729 2.466847 5.385778 6.884253 21 C 6.579820 8.826519 3.731182 4.831081 7.774873 22 C 7.290694 9.544513 4.876808 3.508465 8.381913 23 C 7.183411 9.403430 5.082813 2.596122 8.178598 24 C 6.344307 8.521922 4.251991 3.508155 7.333720 25 C 5.521163 7.717722 2.870856 4.831816 6.640420 26 C 3.976128 4.259827 4.437939 11.378549 4.572324 27 C 4.324871 4.310880 5.225441 11.605813 4.649961 28 C 5.389854 4.843082 6.574697 12.937282 5.466879 29 C 6.079104 5.305415 7.230808 13.992299 6.145392 30 C 5.836332 5.259575 6.687548 13.812345 6.085735 31 C 4.851503 4.754994 5.349350 12.567068 5.347175 32 H 2.099112 2.151668 6.362346 9.673394 1.080630 33 H 3.230338 2.150380 6.118936 12.253290 3.149237 34 H 3.173220 4.930886 2.001198 8.188849 4.289525 35 H 5.107753 6.109649 3.319572 10.941257 6.144537 36 H 6.988887 8.995976 3.350905 7.704532 8.296312 37 H 6.965377 9.162190 4.067504 5.637500 8.187072 38 H 8.131254 10.367544 5.835872 3.487811 9.195139 39 H 6.583680 8.653047 4.895056 3.487464 7.448282 40 H 5.088728 7.179200 2.523314 5.647542 6.178180 41 H 4.126093 4.388107 4.996312 10.838323 4.457748 42 H 7.016132 6.012494 8.306719 15.005116 6.954287 43 H 6.630552 5.938399 7.433639 14.698950 6.857907 44 H 3.263047 3.976021 4.021208 10.873435 4.129625 45 H 2.515769 4.195800 2.708210 9.101716 3.751615 46 H 5.577187 6.863854 2.991531 9.651242 6.574925 47 H 6.618288 7.851684 3.487329 10.568978 7.693314 48 H 6.026966 6.829227 4.185134 11.338719 6.889085 11 12 13 14 15 11 C 0.000000 12 C 2.527085 0.000000 13 C 3.337383 1.550533 0.000000 14 C 4.757800 2.548687 1.560385 0.000000 15 C 5.827602 3.915106 2.551363 1.534654 0.000000 16 C 5.436310 2.958764 2.521879 1.507189 2.484203 17 C 7.234725 4.779804 4.821990 3.914542 4.671312 18 C 6.672550 4.351772 4.274075 3.672343 4.353811 19 C 10.362315 8.905396 8.936747 8.927877 9.283254 20 C 7.383151 5.319284 5.290158 4.940428 5.493564 21 C 8.377968 6.356250 6.528989 6.145729 6.779611 22 C 9.254017 7.430231 7.597419 7.346101 7.898700 23 C 9.239452 7.611359 7.628695 7.541792 7.944336 24 C 8.348773 6.774285 6.605796 6.606283 6.889945 25 C 7.373231 5.580726 5.349458 5.243213 5.576821 26 C 3.205352 2.505193 1.523841 2.532389 3.010062 27 C 3.588409 3.568750 2.536433 3.622938 3.675028 28 C 4.217181 4.697300 3.806518 4.769615 4.686990 29 C 4.520359 5.050651 4.347717 5.124394 5.146027 30 C 4.216645 4.362729 3.843193 4.419900 4.692600 31 C 3.562151 3.085595 2.553941 3.117550 3.654881 32 H 3.131382 4.458268 5.178307 6.611585 7.559697 33 H 1.081464 2.859407 3.535441 4.817300 5.843814 34 H 4.312265 2.630646 1.930307 2.524707 3.094315 35 H 4.887830 2.765771 2.165909 1.092944 2.159210 36 H 8.165397 5.741971 5.881781 4.950225 5.668819 37 H 8.626482 6.511456 6.814101 6.304639 7.050101 38 H 10.097248 8.292719 8.558623 8.276872 8.877603 39 H 8.592174 7.233389 6.952651 7.087685 7.237380 40 H 6.813045 5.095716 4.634438 4.620345 4.804603 41 H 3.898549 3.822589 2.738999 3.872065 3.813360 42 H 5.343556 6.095387 5.430650 6.176553 6.115912 43 H 4.870944 5.037955 4.688385 5.092137 5.412956 44 H 2.742373 1.091201 2.188660 2.815280 4.238345 45 H 3.313237 1.091214 2.179108 2.763013 4.187112 46 H 5.997825 4.199319 2.771820 2.164774 1.091890 47 H 6.787552 4.711916 3.502724 2.169886 1.092052 48 H 5.788590 4.239653 2.809937 2.172926 1.092335 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.224695 1.366826 0.000000 19 C 7.737373 6.608199 5.702214 0.000000 20 C 3.595982 2.535188 1.474401 4.227904 0.000000 21 C 4.715690 3.025276 2.502088 3.721090 1.401063 22 C 5.972988 4.402832 3.774361 2.454787 2.421102 23 C 6.315531 5.195160 4.263976 1.438249 2.789656 24 C 5.540502 4.938259 3.765251 2.455198 2.421195 25 C 4.156383 3.757626 2.487347 3.722279 1.400506 26 C 3.863698 6.244306 5.765251 10.326766 6.784172 27 C 4.889470 7.261965 6.596927 10.617319 7.432893 28 C 6.139989 8.545893 7.946772 11.966971 8.814664 29 C 6.578279 8.980131 8.568345 12.982823 9.583891 30 C 5.858263 8.183795 7.950711 12.753998 9.095994 31 C 4.509856 6.818976 6.587890 11.489581 7.752886 32 H 6.789534 8.044187 7.118862 8.929094 7.205249 33 H 5.694524 7.616153 7.196258 11.266711 8.059517 34 H 2.510926 4.275466 3.255962 7.137117 3.851205 35 H 2.119462 4.255994 4.325889 9.801491 5.700978 36 H 3.489975 1.079870 2.209273 6.599408 2.935366 37 H 4.817356 2.737355 2.724736 4.588463 2.160794 38 H 6.861703 5.069689 4.649755 2.672936 3.405728 39 H 6.186173 5.878171 4.636630 2.673826 3.405889 40 H 3.777340 4.025534 2.685789 4.597832 2.150741 41 H 4.927305 7.192000 6.352295 9.893291 7.004948 42 H 7.643693 10.046542 9.646907 14.010194 10.658289 43 H 6.492383 8.722910 8.632406 13.622826 9.850576 44 H 3.348731 5.089303 4.938519 9.786994 6.048437 45 H 2.569811 3.941735 3.497560 8.019742 4.408584 46 H 2.757319 4.785326 4.187084 8.591125 5.092942 47 H 2.696711 4.483137 4.407105 9.462971 5.603743 48 H 3.438333 5.705782 5.407729 10.257985 6.537943 21 22 23 24 25 21 C 0.000000 22 C 1.385963 0.000000 23 C 2.407030 1.399980 0.000000 24 C 2.791734 2.429229 1.399039 0.000000 25 C 2.417397 2.792078 2.407283 1.387005 0.000000 26 C 8.044894 9.093533 9.055330 7.962073 6.746976 27 C 8.755479 9.675635 9.441890 8.234301 7.139787 28 C 10.136841 11.061689 10.811857 9.587088 8.512488 29 C 10.863128 11.886141 11.765806 10.601144 9.447690 30 C 10.305697 11.424595 11.465182 10.397735 9.160415 31 C 8.940730 10.080020 10.174880 9.155505 7.889497 32 H 8.014797 8.454705 8.138749 7.336917 6.834954 33 H 9.075465 10.039908 10.090956 9.190278 8.132286 34 H 5.178749 6.061194 5.885272 4.763486 3.584005 35 H 6.792650 8.064863 8.392166 7.546090 6.170380 36 H 2.925962 4.245508 5.259278 5.277021 4.280685 37 H 1.084670 2.135982 3.386966 3.876186 3.403904 38 H 2.149566 1.084007 2.156686 3.409606 3.876039 39 H 3.875828 3.409804 2.155813 1.084122 2.150596 40 H 3.397798 3.875847 3.392101 2.145394 1.083805 41 H 8.350680 9.157106 8.789127 7.524796 6.530212 42 H 11.943063 12.956926 12.811275 11.627684 10.494011 43 H 11.008526 12.178886 12.305898 11.288963 10.020447 44 H 6.996705 8.151168 8.463227 7.703744 6.473701 45 H 5.350004 6.434952 6.710453 5.991844 4.812197 46 H 6.446618 7.438049 7.314796 6.164440 4.929815 47 H 6.797534 7.957578 8.108868 7.150022 5.834470 48 H 7.839123 8.944998 8.941663 7.835677 6.550599 26 27 28 29 30 26 C 0.000000 27 C 1.394357 0.000000 28 C 2.403664 1.386337 0.000000 29 C 2.824293 2.432368 1.385630 0.000000 30 C 2.444388 2.791844 2.382474 1.391222 0.000000 31 C 1.394774 2.381541 2.719042 2.393124 1.384824 32 H 5.541264 5.476878 6.263131 7.032697 7.082887 33 H 3.039943 3.524805 3.890808 3.872455 3.426178 34 H 3.199671 3.615387 5.001402 5.883453 5.639394 35 H 2.742635 4.019837 4.968503 5.022738 4.069858 36 H 7.296447 8.336618 9.613713 10.014442 9.171924 37 H 8.332760 9.181377 10.543643 11.153192 10.472292 38 H 10.067503 10.695100 12.080836 12.872813 12.363966 39 H 8.198560 8.289027 9.595178 10.704397 10.640977 40 H 5.937028 6.212786 7.567328 8.556587 8.363712 41 H 2.150909 1.082341 2.146865 3.405935 3.874023 42 H 3.907300 3.405683 2.145109 1.083314 2.165997 43 H 3.410237 3.874810 3.381023 2.166414 1.083590 44 H 2.740346 3.985008 4.909653 4.958424 4.022876 45 H 3.456196 4.473252 5.688613 6.110415 5.411340 46 H 3.354730 3.699087 4.808957 5.529791 5.305544 47 H 4.009456 4.729328 5.658012 5.996665 5.446206 48 H 2.669265 3.173297 3.939037 4.289896 3.926406 31 32 33 34 35 31 C 0.000000 32 H 6.384304 0.000000 33 H 2.973097 4.164177 0.000000 34 H 4.435052 4.915999 4.895071 0.000000 35 H 2.800855 7.124890 4.736491 3.527054 0.000000 36 H 7.811744 8.874082 8.548606 5.316619 5.199056 37 H 9.089971 8.499156 9.252020 5.711539 6.797327 38 H 11.006328 9.230929 10.883513 7.086851 8.932626 39 H 9.470322 7.352421 9.466062 5.036842 8.090823 40 H 7.148306 6.430780 7.540115 2.784612 5.632031 41 H 3.371884 5.137050 4.111226 3.183216 4.512436 42 H 3.388283 7.793015 4.633613 6.936306 6.029893 43 H 2.134666 7.874853 3.942811 6.557574 4.540081 44 H 2.788589 5.165288 2.702931 3.622021 2.587618 45 H 4.092912 4.598932 3.801686 2.515217 3.092489 46 H 4.301713 7.307430 6.176447 2.649528 3.062344 47 H 4.451229 8.536601 6.765505 3.921285 2.512506 48 H 3.125142 7.771133 5.650116 3.740890 2.484097 36 37 38 39 40 36 H 0.000000 37 H 2.309694 0.000000 38 H 4.710660 2.464604 0.000000 39 H 6.290778 4.960244 4.302155 0.000000 40 H 4.749916 4.298215 4.959825 2.479386 0.000000 41 H 8.269532 8.889630 10.200410 7.473994 5.553294 42 H 11.076068 12.236295 13.947681 11.692634 9.583965 43 H 9.659042 11.088777 13.084139 11.587038 9.269461 44 H 5.981653 7.003146 8.955450 8.227645 6.044085 45 H 4.854155 5.470048 7.260316 6.558224 4.498606 46 H 5.794344 6.875104 8.463244 6.397706 4.050734 47 H 5.371217 6.976202 8.887597 7.573272 5.175456 48 H 6.701128 8.112060 9.934538 8.106677 5.712541 41 42 43 44 45 41 H 0.000000 42 H 4.286781 0.000000 43 H 4.957105 2.529128 0.000000 44 H 4.481894 5.955287 4.493307 0.000000 45 H 4.557751 7.165515 6.058183 1.777803 0.000000 46 H 3.521710 6.493707 6.144652 4.758987 4.376534 47 H 4.890031 6.918156 6.034659 4.920188 4.846973 48 H 3.506456 5.193464 4.642030 4.444556 4.749373 46 47 48 46 H 0.000000 47 H 1.776716 0.000000 48 H 1.776122 1.772701 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363162 0.0724264 0.0649379 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6631818766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.006069 0.001855 0.001211 Rot= 1.000000 0.000084 -0.000102 0.000016 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 3.33D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1641 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2857 2400. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87814778 A.U. after 10 cycles NFock= 10 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 -0.000073891 0.000067286 -0.000094487 2 9 -0.000443728 -0.000170927 0.000073964 3 9 -0.000560153 0.000178624 0.000309596 4 8 -0.000709699 0.000070515 0.000504978 5 7 -0.000502232 -0.000861565 0.000176398 6 7 -0.000087938 0.000141130 -0.000117941 7 7 -0.000498317 -0.000314018 0.000092167 8 7 -0.000101060 0.000055339 -0.000280631 9 7 -0.000325185 0.000104311 -0.000174408 10 6 0.000112982 0.000130803 -0.000124677 11 6 0.000498850 0.000510664 0.000113341 12 6 0.000510944 0.000242554 0.000079315 13 6 0.000246061 -0.000057594 0.000139124 14 6 0.000384401 0.000083528 0.000093706 15 6 -0.000019153 0.000002452 0.000047125 16 6 0.000007294 -0.000137546 0.000056630 17 6 0.000014484 0.000101056 0.000051411 18 6 0.000172604 -0.000112191 -0.000128273 19 6 0.000517290 -0.000146488 0.000240274 20 6 0.000106397 -0.000017074 0.000033572 21 6 0.000206396 -0.000138847 -0.000222333 22 6 0.000020841 0.000036035 -0.000396596 23 6 0.000010383 -0.000072733 0.000143295 24 6 -0.000391037 0.000135223 0.000165578 25 6 -0.000153644 0.000059169 0.000105660 26 6 0.000031668 -0.000036537 -0.000202256 27 6 -0.000109679 -0.000133068 0.000005433 28 6 0.000561305 -0.000133148 -0.000452189 29 6 0.000024279 -0.000017630 0.000009157 30 6 0.000027350 -0.000055624 0.000079308 31 6 0.000236795 0.000086309 -0.000148982 32 1 -0.000016708 0.000010564 -0.000009700 33 1 0.000040076 -0.000049895 -0.000130699 34 1 0.000146276 0.000087393 -0.000122891 35 1 -0.000117827 0.000320894 -0.000170876 36 1 0.000050565 -0.000007589 -0.000039165 37 1 -0.000055260 0.000075566 -0.000036290 38 1 0.000113776 -0.000051850 0.000029205 39 1 0.000029565 -0.000009166 0.000102700 40 1 -0.000073594 0.000058304 -0.000018450 41 1 -0.000020690 0.000095745 0.000055569 42 1 0.000060123 -0.000035261 0.000025811 43 1 -0.000053592 -0.000005909 0.000043138 44 1 0.000029435 0.000002166 -0.000057283 45 1 0.000080405 -0.000066436 0.000137219 46 1 0.000024780 0.000057247 -0.000016979 47 1 -0.000024779 -0.000087541 0.000015434 48 1 0.000072838 0.000005761 0.000015996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861565 RMS 0.000209049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000663738 RMS 0.000150946 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= -8.50D-05 DEPred=-9.39D-05 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 7.1352D-01 3.1674D-01 Trust test= 9.05D-01 RLast= 1.06D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00261 0.00307 0.00635 0.00754 0.00861 Eigenvalues --- 0.01104 0.01106 0.01228 0.01495 0.01530 Eigenvalues --- 0.01625 0.01692 0.01717 0.01793 0.01832 Eigenvalues --- 0.02059 0.02097 0.02107 0.02151 0.02157 Eigenvalues --- 0.02184 0.02186 0.02193 0.02204 0.02209 Eigenvalues --- 0.02215 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02263 0.02267 0.02272 0.02367 0.02464 Eigenvalues --- 0.02519 0.02555 0.02977 0.04248 0.04584 Eigenvalues --- 0.04947 0.05342 0.05376 0.05602 0.05653 Eigenvalues --- 0.05874 0.06586 0.07580 0.09415 0.12652 Eigenvalues --- 0.15652 0.15843 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16115 0.16982 Eigenvalues --- 0.17382 0.18767 0.20398 0.21989 0.22146 Eigenvalues --- 0.22439 0.22880 0.23230 0.23499 0.23653 Eigenvalues --- 0.23824 0.24054 0.24585 0.24777 0.24977 Eigenvalues --- 0.24991 0.24996 0.24999 0.25000 0.25177 Eigenvalues --- 0.26271 0.26902 0.28163 0.29019 0.29468 Eigenvalues --- 0.30777 0.31104 0.33003 0.34357 0.34520 Eigenvalues --- 0.34533 0.34612 0.34670 0.34932 0.35150 Eigenvalues --- 0.35377 0.35450 0.35492 0.35531 0.35548 Eigenvalues --- 0.35566 0.35604 0.35754 0.35835 0.36042 Eigenvalues --- 0.36661 0.38495 0.39729 0.41898 0.42542 Eigenvalues --- 0.43111 0.43218 0.44818 0.45621 0.45769 Eigenvalues --- 0.46723 0.46802 0.46873 0.47053 0.47202 Eigenvalues --- 0.47778 0.47987 0.48127 0.49604 0.52403 Eigenvalues --- 0.52698 0.53754 0.54116 0.56470 0.59418 Eigenvalues --- 0.62708 0.64827 1.29474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.97735327D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51100 0.35170 0.07883 -0.09827 0.15675 Iteration 1 RMS(Cart)= 0.01625742 RMS(Int)= 0.00005367 Iteration 2 RMS(Cart)= 0.00009561 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27961 -0.00007 0.00021 -0.00060 -0.00039 3.27922 R2 3.24495 0.00012 -0.00003 0.00056 0.00052 3.24548 R3 2.55816 0.00035 -0.00003 0.00074 0.00071 2.55888 R4 2.53898 -0.00066 -0.00004 -0.00118 -0.00122 2.53776 R5 2.65554 -0.00048 -0.00008 -0.00096 -0.00103 2.65451 R6 1.84048 -0.00016 -0.00012 -0.00005 -0.00016 1.84032 R7 2.54770 -0.00011 0.00012 -0.00071 -0.00060 2.54710 R8 2.54246 0.00028 0.00005 0.00074 0.00079 2.54326 R9 2.73950 -0.00060 0.00024 -0.00219 -0.00195 2.73755 R10 2.49328 0.00004 -0.00003 0.00007 0.00004 2.49332 R11 2.56953 -0.00019 0.00005 -0.00046 -0.00041 2.56913 R12 2.49490 -0.00049 0.00006 -0.00145 -0.00138 2.49351 R13 2.45908 -0.00030 0.00001 -0.00042 -0.00041 2.45867 R14 2.61059 -0.00022 0.00013 -0.00075 -0.00061 2.60997 R15 2.18806 -0.00037 0.00004 -0.00038 -0.00034 2.18772 R16 2.04209 -0.00002 0.00002 -0.00023 -0.00021 2.04189 R17 2.04367 0.00004 -0.00002 0.00014 0.00012 2.04379 R18 2.93008 -0.00012 0.00057 -0.00178 -0.00121 2.92887 R19 2.06207 -0.00001 -0.00013 0.00051 0.00038 2.06246 R20 2.06209 0.00014 -0.00017 0.00078 0.00061 2.06271 R21 2.94870 -0.00059 0.00045 -0.00220 -0.00175 2.94695 R22 2.87964 0.00010 -0.00012 0.00019 0.00007 2.87972 R23 2.90008 -0.00002 -0.00006 0.00010 0.00004 2.90012 R24 2.84817 -0.00044 0.00042 -0.00184 -0.00143 2.84675 R25 2.06536 0.00031 0.00002 0.00067 0.00069 2.06606 R26 2.06337 -0.00002 -0.00005 0.00004 -0.00001 2.06337 R27 2.06368 0.00007 -0.00005 0.00037 0.00032 2.06399 R28 2.06421 -0.00001 0.00007 -0.00023 -0.00016 2.06405 R29 2.58293 0.00008 -0.00006 0.00020 0.00014 2.58307 R30 2.04066 -0.00006 0.00003 -0.00027 -0.00024 2.04042 R31 2.78621 -0.00003 0.00002 -0.00010 -0.00007 2.78614 R32 2.71790 0.00019 -0.00011 0.00075 0.00064 2.71854 R33 2.64762 -0.00029 0.00012 -0.00097 -0.00084 2.64678 R34 2.64657 -0.00035 0.00019 -0.00125 -0.00107 2.64551 R35 2.61909 0.00000 -0.00006 0.00017 0.00012 2.61921 R36 2.04973 0.00006 -0.00002 0.00022 0.00020 2.04993 R37 2.64558 -0.00024 0.00014 -0.00095 -0.00080 2.64478 R38 2.04848 0.00001 0.00002 -0.00002 -0.00000 2.04847 R39 2.64380 -0.00021 0.00009 -0.00069 -0.00060 2.64320 R40 2.62106 0.00005 -0.00008 0.00033 0.00025 2.62131 R41 2.04869 -0.00001 0.00003 -0.00012 -0.00008 2.04861 R42 2.04810 0.00001 -0.00001 0.00005 0.00004 2.04813 R43 2.63495 -0.00006 0.00002 -0.00029 -0.00027 2.63468 R44 2.63574 0.00002 -0.00006 0.00015 0.00008 2.63583 R45 2.61980 0.00008 0.00002 0.00008 0.00010 2.61989 R46 2.04533 -0.00005 0.00002 -0.00010 -0.00008 2.04525 R47 2.61846 -0.00007 0.00010 -0.00033 -0.00023 2.61823 R48 2.62903 0.00007 -0.00005 0.00026 0.00021 2.62924 R49 2.04717 -0.00003 0.00003 -0.00014 -0.00012 2.04705 R50 2.61694 -0.00011 0.00003 -0.00029 -0.00027 2.61667 R51 2.04769 0.00002 -0.00001 0.00007 0.00006 2.04775 A1 1.56238 -0.00023 0.00021 -0.00110 -0.00089 1.56149 A2 1.86845 0.00019 -0.00078 0.00360 0.00282 1.87127 A3 1.91440 -0.00015 -0.00021 0.00060 0.00039 1.91479 A4 2.10830 0.00015 -0.00032 0.00045 0.00014 2.10844 A5 2.25794 0.00000 0.00049 -0.00088 -0.00039 2.25755 A6 1.78966 0.00003 0.00031 -0.00160 -0.00130 1.78836 A7 1.78635 0.00016 0.00017 -0.00090 -0.00073 1.78562 A8 1.95496 -0.00001 0.00010 -0.00004 0.00006 1.95502 A9 2.00755 -0.00006 -0.00028 0.00169 0.00140 2.00896 A10 2.12379 0.00004 0.00016 -0.00085 -0.00070 2.12309 A11 2.15182 0.00002 0.00012 -0.00082 -0.00071 2.15112 A12 1.92677 0.00002 0.00001 0.00023 0.00024 1.92700 A13 2.14285 0.00003 -0.00011 0.00058 0.00046 2.14332 A14 2.21350 -0.00005 0.00009 -0.00076 -0.00067 2.21283 A15 1.94532 -0.00009 0.00023 -0.00067 -0.00043 1.94489 A16 1.90391 0.00003 0.00043 -0.00073 -0.00031 1.90360 A17 1.85820 -0.00001 -0.00051 0.00036 -0.00015 1.85805 A18 1.93184 0.00000 0.00027 -0.00088 -0.00061 1.93123 A19 1.91868 0.00004 -0.00021 0.00048 0.00028 1.91896 A20 1.90409 0.00003 -0.00026 0.00154 0.00129 1.90538 A21 1.91494 -0.00032 0.00015 -0.00127 -0.00113 1.91382 A22 1.93122 0.00006 0.00055 -0.00095 -0.00040 1.93082 A23 1.86509 0.00026 -0.00042 0.00178 0.00136 1.86645 A24 1.92027 0.00018 0.00062 -0.00091 -0.00029 1.91998 A25 1.90493 0.00029 0.00029 0.00073 0.00102 1.90595 A26 1.92650 -0.00046 -0.00122 0.00071 -0.00051 1.92598 A27 1.93802 0.00013 -0.00029 0.00034 0.00005 1.93807 A28 1.93000 -0.00019 0.00132 -0.00372 -0.00240 1.92760 A29 1.88737 -0.00008 -0.00056 0.00051 -0.00005 1.88732 A30 1.91120 -0.00009 0.00034 -0.00177 -0.00143 1.90977 A31 1.90883 0.00002 -0.00064 0.00251 0.00187 1.91070 A32 1.88748 0.00022 -0.00020 0.00229 0.00209 1.88957 A33 1.91752 -0.00007 0.00002 -0.00083 -0.00080 1.91672 A34 1.92440 0.00008 -0.00002 0.00090 0.00088 1.92527 A35 1.92830 -0.00002 -0.00015 0.00021 0.00007 1.92837 A36 1.90042 0.00000 0.00010 -0.00011 -0.00001 1.90041 A37 1.89912 -0.00001 0.00006 -0.00071 -0.00065 1.89847 A38 1.89354 0.00002 -0.00001 0.00052 0.00051 1.89405 A39 1.98717 0.00025 -0.00027 0.00106 0.00079 1.98796 A40 2.13198 0.00042 -0.00044 0.00182 0.00138 2.13336 A41 2.16374 -0.00066 0.00065 -0.00275 -0.00210 2.16164 A42 1.92597 0.00006 -0.00015 0.00078 0.00063 1.92660 A43 2.11038 -0.00001 0.00016 -0.00030 -0.00014 2.11024 A44 2.24661 -0.00006 -0.00004 -0.00045 -0.00049 2.24612 A45 1.99421 -0.00007 0.00010 -0.00070 -0.00059 1.99361 A46 2.08484 0.00003 0.00001 0.00014 0.00015 2.08499 A47 2.20404 0.00005 -0.00012 0.00057 0.00045 2.20449 A48 2.11065 0.00005 -0.00005 0.00044 0.00039 2.11104 A49 2.09068 0.00005 -0.00002 0.00027 0.00024 2.09093 A50 2.08185 -0.00010 0.00008 -0.00071 -0.00063 2.08122 A51 2.10515 0.00007 -0.00006 0.00048 0.00042 2.10556 A52 2.09814 -0.00011 0.00008 -0.00087 -0.00079 2.09736 A53 2.07975 0.00003 -0.00002 0.00037 0.00035 2.08010 A54 2.08627 0.00013 -0.00006 0.00075 0.00069 2.08696 A55 2.10298 0.00006 -0.00006 0.00075 0.00069 2.10367 A56 2.09390 -0.00020 0.00012 -0.00150 -0.00138 2.09252 A57 2.08980 0.00016 -0.00005 0.00072 0.00067 2.09047 A58 2.09152 0.00014 -0.00011 0.00097 0.00086 2.09237 A59 2.10186 -0.00030 0.00017 -0.00169 -0.00153 2.10033 A60 2.08651 0.00020 -0.00012 0.00124 0.00112 2.08763 A61 2.09370 -0.00021 0.00013 -0.00153 -0.00140 2.09230 A62 2.10297 0.00001 -0.00001 0.00029 0.00028 2.10325 A63 2.10467 -0.00001 0.00000 -0.00007 -0.00007 2.10460 A64 2.08369 -0.00009 0.00007 -0.00085 -0.00077 2.08291 A65 2.09480 0.00010 -0.00008 0.00092 0.00085 2.09565 A66 2.10595 0.00009 0.00013 -0.00041 -0.00027 2.10568 A67 2.13000 -0.00015 -0.00013 0.00007 -0.00006 2.12995 A68 2.04673 0.00006 0.00004 0.00031 0.00035 2.04708 A69 2.08795 -0.00001 -0.00001 -0.00006 -0.00007 2.08789 A70 2.09499 -0.00005 -0.00003 -0.00032 -0.00036 2.09463 A71 2.10023 0.00006 0.00003 0.00038 0.00041 2.10065 A72 2.06832 0.00011 0.00004 0.00039 0.00043 2.06875 A73 2.07366 -0.00006 0.00004 -0.00032 -0.00028 2.07339 A74 2.14120 -0.00005 -0.00008 -0.00007 -0.00015 2.14105 A75 2.06263 0.00003 0.00008 0.00003 0.00011 2.06274 A76 2.09704 -0.00009 -0.00008 -0.00042 -0.00050 2.09654 A77 2.12351 0.00005 -0.00000 0.00039 0.00039 2.12390 A78 2.07865 0.00002 -0.00006 0.00017 0.00011 2.07875 A79 2.12382 0.00006 0.00002 0.00038 0.00040 2.12422 A80 2.08072 -0.00007 0.00004 -0.00054 -0.00051 2.08021 A81 2.07880 0.00003 -0.00006 0.00047 0.00041 2.07921 A82 2.05508 0.00001 0.00005 -0.00005 -0.00001 2.05507 A83 2.14921 -0.00004 0.00002 -0.00037 -0.00035 2.14886 A84 3.14300 -0.00018 -0.00217 -0.00228 -0.00445 3.13855 A85 3.14087 0.00012 0.00297 -0.00247 0.00050 3.14137 D1 -0.00054 0.00003 0.00200 -0.00428 -0.00228 -0.00282 D2 3.11595 0.00003 -0.00039 0.00137 0.00099 3.11694 D3 0.00799 -0.00004 -0.00160 0.00290 0.00130 0.00929 D4 -3.11241 -0.00000 -0.00060 0.00182 0.00122 -3.11119 D5 1.20231 -0.00013 -0.00435 0.00427 -0.00008 1.20223 D6 -0.91978 -0.00019 -0.00559 0.00687 0.00128 -0.91850 D7 -3.01777 0.00018 -0.00417 0.00547 0.00130 -3.01647 D8 0.00771 -0.00002 -0.00022 0.00025 0.00003 0.00774 D9 3.07976 0.00001 -0.00067 0.00249 0.00181 3.08157 D10 -0.00943 0.00002 -0.00010 0.00047 0.00037 -0.00906 D11 -3.13976 -0.00006 0.00049 -0.00343 -0.00294 3.14048 D12 -3.07375 -0.00002 0.00047 -0.00210 -0.00164 -3.07538 D13 0.07912 -0.00010 0.00106 -0.00601 -0.00495 0.07417 D14 -1.57446 -0.00004 0.00007 -0.00213 -0.00206 -1.57653 D15 2.57028 0.00000 -0.00072 -0.00008 -0.00080 2.56949 D16 0.51780 -0.00005 -0.00036 -0.00171 -0.00207 0.51574 D17 1.48240 -0.00000 -0.00054 0.00068 0.00014 1.48255 D18 -0.65604 0.00004 -0.00133 0.00274 0.00141 -0.65463 D19 -2.70851 -0.00001 -0.00097 0.00111 0.00014 -2.70838 D20 -0.00377 0.00001 0.00047 -0.00091 -0.00044 -0.00421 D21 3.13131 0.00000 -0.00010 0.00034 0.00025 3.13155 D22 -0.00163 0.00000 -0.00053 0.00119 0.00066 -0.00097 D23 -3.13659 0.00001 0.00005 -0.00009 -0.00004 -3.13663 D24 0.00654 -0.00001 0.00036 -0.00096 -0.00060 0.00594 D25 3.13630 0.00007 -0.00026 0.00316 0.00289 3.13919 D26 -0.00708 -0.00001 -0.00180 0.00438 0.00258 -0.00450 D27 -3.12304 -0.00002 0.00065 -0.00146 -0.00081 -3.12385 D28 0.01363 -0.00003 0.00053 -0.00209 -0.00156 0.01206 D29 3.14149 -0.00001 0.00053 -0.00175 -0.00121 3.14028 D30 0.93608 0.00010 -0.00436 0.00371 -0.00065 0.93543 D31 3.06472 0.00008 -0.00317 0.00110 -0.00207 3.06265 D32 -1.10215 -0.00019 -0.00410 0.00186 -0.00224 -1.10438 D33 3.05839 0.00007 -0.00347 0.00170 -0.00176 3.05663 D34 -1.09615 0.00006 -0.00227 -0.00091 -0.00318 -1.09933 D35 1.02016 -0.00022 -0.00321 -0.00014 -0.00335 1.01682 D36 -1.12008 0.00014 -0.00375 0.00337 -0.00037 -1.12045 D37 1.00857 0.00012 -0.00255 0.00076 -0.00179 1.00678 D38 3.12489 -0.00015 -0.00349 0.00153 -0.00196 3.12293 D39 -1.00409 -0.00012 -0.00575 0.00030 -0.00544 -1.00953 D40 1.12124 -0.00027 -0.00461 -0.00426 -0.00887 1.11237 D41 -3.09840 -0.00016 -0.00443 -0.00330 -0.00774 -3.10613 D42 -3.12304 0.00013 -0.00671 0.00313 -0.00358 -3.12662 D43 -0.99770 -0.00003 -0.00557 -0.00143 -0.00700 -1.00471 D44 1.06584 0.00008 -0.00540 -0.00048 -0.00587 1.05997 D45 1.05679 -0.00005 -0.00668 0.00235 -0.00433 1.05246 D46 -3.10107 -0.00020 -0.00555 -0.00221 -0.00775 -3.10882 D47 -1.03752 -0.00010 -0.00537 -0.00125 -0.00662 -1.04414 D48 -0.01793 -0.00012 -0.00938 -0.00297 -0.01236 -0.03029 D49 -3.12472 -0.00022 -0.01120 -0.00186 -0.01306 -3.13777 D50 2.05171 -0.00021 -0.00929 -0.00309 -0.01238 2.03932 D51 -1.05508 -0.00031 -0.01111 -0.00198 -0.01308 -1.06816 D52 -2.11895 -0.00009 -0.00910 -0.00331 -0.01241 -2.13136 D53 1.05745 -0.00019 -0.01092 -0.00219 -0.01311 1.04434 D54 1.01692 -0.00010 0.00238 -0.00904 -0.00666 1.01025 D55 3.11158 -0.00009 0.00250 -0.00913 -0.00663 3.10495 D56 -1.07861 -0.00003 0.00238 -0.00776 -0.00538 -1.08399 D57 -1.11936 0.00012 0.00068 -0.00338 -0.00270 -1.12205 D58 0.97530 0.00012 0.00080 -0.00347 -0.00266 0.97264 D59 3.06831 0.00019 0.00068 -0.00210 -0.00142 3.06689 D60 3.09841 -0.00011 0.00110 -0.00660 -0.00550 3.09291 D61 -1.09012 -0.00010 0.00123 -0.00669 -0.00547 -1.09558 D62 1.00289 -0.00004 0.00111 -0.00533 -0.00422 0.99867 D63 2.38252 -0.00009 -0.00017 -0.00679 -0.00697 2.37556 D64 -0.78675 -0.00007 -0.00282 -0.00050 -0.00332 -0.79007 D65 -1.75961 -0.00011 0.00057 -0.01002 -0.00945 -1.76906 D66 1.35430 -0.00010 -0.00208 -0.00372 -0.00580 1.34849 D67 0.31904 -0.00001 -0.00013 -0.00666 -0.00679 0.31225 D68 -2.85024 0.00001 -0.00278 -0.00036 -0.00314 -2.85338 D69 -0.01378 0.00005 0.00098 -0.00114 -0.00017 -0.01394 D70 -3.14054 0.00003 0.00097 -0.00152 -0.00055 -3.14109 D71 3.10451 0.00000 -0.00013 0.00006 -0.00007 3.10444 D72 -0.02225 -0.00001 -0.00013 -0.00032 -0.00045 -0.02270 D73 2.85255 0.00000 -0.00058 0.00161 0.00103 2.85358 D74 -0.29043 -0.00000 -0.00068 0.00159 0.00090 -0.28953 D75 -0.30456 0.00002 -0.00058 0.00199 0.00142 -0.30315 D76 2.83563 0.00002 -0.00067 0.00197 0.00129 2.83693 D77 3.12827 -0.00001 -0.00015 -0.00005 -0.00019 3.12807 D78 -0.03193 -0.00003 -0.00004 -0.00122 -0.00126 -0.03319 D79 -0.01194 -0.00000 -0.00005 -0.00002 -0.00007 -0.01201 D80 3.11105 -0.00002 0.00006 -0.00120 -0.00114 3.10991 D81 -3.13172 0.00001 0.00011 0.00024 0.00035 -3.13137 D82 0.00221 0.00002 0.00001 0.00074 0.00075 0.00296 D83 0.00850 0.00001 0.00001 0.00022 0.00023 0.00873 D84 -3.14075 0.00001 -0.00008 0.00071 0.00063 -3.14012 D85 0.00709 -0.00000 0.00007 -0.00027 -0.00020 0.00689 D86 3.13922 -0.00001 0.00007 -0.00054 -0.00047 3.13875 D87 -3.11610 0.00002 -0.00004 0.00090 0.00087 -3.11523 D88 0.01604 0.00001 -0.00004 0.00063 0.00059 0.01663 D89 3.13902 0.00000 -0.00007 0.00030 0.00022 3.13924 D90 0.00127 0.00000 -0.00005 0.00038 0.00032 0.00160 D91 0.00684 0.00001 -0.00007 0.00055 0.00048 0.00732 D92 -3.13091 0.00001 -0.00005 0.00063 0.00058 -3.13033 D93 3.14079 0.00000 0.00003 -0.00010 -0.00006 3.14072 D94 0.00266 -0.00001 0.00009 -0.00065 -0.00056 0.00210 D95 -0.00465 -0.00000 0.00002 -0.00018 -0.00017 -0.00482 D96 3.14041 -0.00001 0.00007 -0.00073 -0.00066 3.13974 D97 -0.00030 -0.00000 0.00001 -0.00012 -0.00011 -0.00041 D98 -3.13418 -0.00001 0.00010 -0.00061 -0.00051 -3.13469 D99 3.13780 0.00001 -0.00004 0.00043 0.00039 3.13819 D100 0.00393 0.00000 0.00005 -0.00006 -0.00001 0.00391 D101 -3.10862 -0.00002 -0.00021 -0.00041 -0.00062 -3.10924 D102 0.02762 -0.00008 -0.00079 -0.00153 -0.00233 0.02529 D103 -0.00023 0.00007 0.00152 -0.00148 0.00004 -0.00019 D104 3.13601 0.00000 0.00093 -0.00260 -0.00167 3.13435 D105 -0.01966 -0.00015 -0.00063 -0.00243 -0.00306 -0.02272 D106 3.10655 0.00004 0.00021 0.00099 0.00121 3.10775 D107 -3.12756 -0.00024 -0.00239 -0.00134 -0.00373 -3.13129 D108 -0.00136 -0.00005 -0.00154 0.00208 0.00054 -0.00082 D109 3.14086 -0.00002 -0.00055 0.00071 0.00016 3.14102 D110 0.00145 -0.00003 -0.00050 0.00010 -0.00040 0.00105 D111 0.00463 0.00004 0.00004 0.00184 0.00188 0.00651 D112 -3.13477 0.00003 0.00009 0.00122 0.00131 -3.13346 D113 -3.14049 -0.00003 -0.00055 0.00017 -0.00038 -3.14086 D114 -0.00025 0.00001 0.00013 -0.00032 -0.00019 -0.00044 D115 -0.00109 -0.00002 -0.00060 0.00079 0.00019 -0.00090 D116 3.13914 0.00002 0.00008 0.00030 0.00038 3.13952 D117 -0.00048 0.00004 0.00060 -0.00023 0.00037 -0.00011 D118 3.13935 0.00008 0.00090 0.00032 0.00122 3.14056 D119 -3.14069 -0.00000 -0.00008 0.00026 0.00018 -3.14050 D120 -0.00086 0.00004 0.00021 0.00082 0.00103 0.00017 D121 3.12813 0.00019 0.00131 0.00215 0.00346 3.13159 D122 0.00173 -0.00001 0.00048 -0.00123 -0.00075 0.00097 D123 -0.01174 0.00015 0.00102 0.00161 0.00263 -0.00911 D124 -3.13814 -0.00005 0.00019 -0.00177 -0.00158 -3.13972 Item Value Threshold Converged? Maximum Force 0.000664 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.072914 0.000006 NO RMS Displacement 0.016260 0.000004 NO Predicted change in Energy=-2.475780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975394 7.912517 6.649699 2 9 0 -2.024031 10.799019 2.889605 3 9 0 2.343554 9.549655 -0.059540 4 8 0 1.097485 8.401277 4.429126 5 7 0 1.144519 11.149638 5.066748 6 7 0 2.180404 10.865643 5.881022 7 7 0 2.738135 12.509458 4.432557 8 7 0 -0.483881 7.364783 6.488777 9 7 0 3.725365 4.271857 12.051610 10 6 0 3.108343 11.706382 5.465185 11 6 0 1.496202 12.124386 4.207997 12 6 0 -0.084881 10.386568 5.136581 13 6 0 -0.051315 9.169494 4.177533 14 6 0 -1.338826 8.309153 4.362037 15 6 0 -1.320337 7.084364 3.437494 16 6 0 -1.467652 7.854992 5.792591 17 6 0 -2.203538 7.225035 8.021262 18 6 0 -0.878962 7.007632 7.763099 19 6 0 2.950258 4.735635 11.327473 20 6 0 0.108678 6.431081 8.693637 21 6 0 -0.145478 6.374665 10.069844 22 6 0 0.780782 5.816764 10.936938 23 6 0 1.984546 5.312999 10.431044 24 6 0 2.254699 5.372523 9.059952 25 6 0 1.319090 5.929483 8.200544 26 6 0 0.052683 9.666316 2.740675 27 6 0 1.168456 9.361399 1.962273 28 6 0 1.258947 9.856502 0.670469 29 6 0 0.277894 10.654900 0.105023 30 6 0 -0.839942 10.965645 0.872937 31 6 0 -0.930083 10.469793 2.162647 32 1 0 4.084999 11.745865 5.925738 33 1 0 0.822409 12.515647 3.457918 34 1 0 0.981976 7.987770 5.303231 35 1 0 -2.203096 8.934177 4.121809 36 1 0 -2.761316 7.004480 8.919087 37 1 0 -1.065550 6.785511 10.471605 38 1 0 0.583405 5.776393 12.002057 39 1 0 3.190264 4.981619 8.676371 40 1 0 1.517976 5.973595 7.136037 41 1 0 1.960927 8.746833 2.369293 42 1 0 0.391987 11.020991 -0.908087 43 1 0 -1.640767 11.585985 0.488106 44 1 0 -0.924949 11.041310 4.898334 45 1 0 -0.178451 10.044702 6.168971 46 1 0 -0.432417 6.481716 3.639067 47 1 0 -2.208862 6.471083 3.602877 48 1 0 -1.303618 7.395775 2.390713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834800 0.000000 3 F 8.716956 5.416103 0.000000 4 O 4.664566 4.226483 4.797872 0.000000 5 N 5.473423 3.860388 5.502405 2.821748 0.000000 6 N 5.991165 5.160454 6.086765 3.058401 1.347869 7 N 7.661070 5.290041 5.393984 4.423675 2.188818 8 N 2.556080 5.207694 7.459792 2.795925 4.358782 9 N 9.345331 12.633358 13.283241 9.058704 10.136712 10 C 7.266935 5.813621 5.979879 4.005083 2.079741 11 C 6.610364 3.985825 5.055602 3.750922 1.345834 12 C 4.094571 2.996551 5.796326 2.416581 1.448647 13 C 4.030115 2.864562 4.881876 1.404706 2.478244 14 C 2.840612 2.972708 5.886349 2.438975 3.838225 15 C 3.707198 3.820213 5.633027 2.926338 5.025578 16 C 1.735290 4.171831 7.186418 2.955908 4.266729 17 C 1.717433 6.256156 9.559250 5.018340 5.944842 18 C 2.540375 6.279868 8.834035 4.118734 5.340505 19 C 8.190696 11.519800 12.377679 8.028505 9.143129 20 C 3.985453 7.570608 9.557106 4.800569 6.040866 21 C 4.697957 8.640584 10.903222 6.121259 7.035298 22 C 6.073010 9.871646 11.717476 7.009395 7.939205 23 C 6.757001 10.150784 11.319474 6.807890 7.971679 24 C 6.294026 9.264317 10.031025 5.653057 7.110080 25 C 4.977965 7.943230 9.076572 4.514694 6.091073 26 C 5.246478 2.370219 3.619793 2.354316 2.966980 27 C 6.422050 3.621971 2.346065 2.648063 3.582756 28 C 7.580232 4.073187 1.342923 4.033764 4.583946 29 C 7.806237 3.615734 2.348532 4.944534 5.061079 30 C 6.874062 2.344522 3.606825 4.793338 4.643274 31 C 5.554871 1.354098 4.062200 3.677869 3.633176 32 H 8.066463 6.887298 6.609048 4.727722 3.120861 33 H 6.767539 3.372242 4.845977 4.236384 2.134964 34 H 4.180838 4.771246 5.749147 0.973853 3.174862 35 H 2.833807 2.242326 6.207618 3.357419 4.124040 36 H 2.453667 7.162175 10.637356 6.082856 6.875928 37 H 4.418665 8.632128 11.409096 6.618230 7.289889 38 H 6.773168 10.726708 12.760006 8.031412 8.791195 39 H 7.121299 9.722020 9.894443 5.840622 7.433633 40 H 4.917958 7.339122 8.077506 3.660303 5.586846 41 H 6.586746 4.512437 2.586533 2.260056 3.703547 42 H 8.838665 4.506538 2.587176 5.987193 6.023414 43 H 7.296631 2.556053 4.507923 5.759516 5.377005 44 H 4.130490 2.302537 6.122799 3.358597 2.079134 45 H 3.549676 3.837891 6.737947 2.712180 2.045979 46 H 4.192592 4.661977 5.549590 2.578664 5.129765 47 H 3.456650 4.390210 6.604195 3.916665 5.939441 48 H 4.604435 3.514250 4.893343 3.306276 5.219772 6 7 8 9 10 6 N 0.000000 7 N 2.260806 0.000000 8 N 4.441149 6.409143 0.000000 9 N 9.161937 11.264221 7.630797 0.000000 10 C 1.319407 1.359524 5.727242 9.951577 0.000000 11 C 2.202629 1.319510 5.637065 11.320497 2.086683 12 C 2.432123 3.601630 3.334489 9.986255 3.470817 13 C 3.280147 4.359063 2.964109 10.012555 4.251740 14 C 4.607378 5.853986 2.479070 10.053623 5.703982 15 C 5.702989 6.847846 3.176259 10.371707 6.714744 16 C 4.730766 6.418909 1.301071 8.887160 5.990002 17 C 6.087167 8.076142 2.307653 7.753506 7.404869 18 C 5.271260 7.378753 1.381139 6.861167 6.577026 19 C 8.236110 10.393132 6.489893 1.157694 9.109486 20 C 5.645192 7.875120 2.466644 5.386897 6.873841 21 C 6.566951 8.816457 3.730803 4.830386 7.759990 22 C 7.280962 9.535741 4.876666 3.507107 8.369303 23 C 7.181429 9.398871 5.083741 2.596278 8.173007 24 C 6.347085 8.519528 4.252042 3.510604 7.332724 25 C 5.521569 7.714110 2.870703 4.834107 6.637483 26 C 3.978362 4.261171 4.430939 11.370237 4.574045 27 C 4.317798 4.298427 5.215931 11.586024 4.640312 28 C 5.386771 4.835233 6.564969 12.915179 5.461833 29 C 6.084909 5.312224 7.222014 13.976739 6.152105 30 C 5.849222 5.277963 6.680617 13.806215 6.101343 31 C 4.863963 4.771641 5.343742 12.564999 5.361417 32 H 2.098636 2.150978 6.354963 9.670390 1.080521 33 H 3.230804 2.149411 6.117508 12.257193 3.147939 34 H 3.170524 4.928269 1.985539 8.177702 4.286694 35 H 5.102985 6.106961 3.319825 10.943748 6.140127 36 H 6.968430 8.982076 3.350065 7.704347 8.275882 37 H 6.946736 9.148863 4.066548 5.636288 8.167043 38 H 8.118987 10.357334 5.835952 3.483963 9.179912 39 H 6.592081 8.653481 4.895342 3.490320 7.452575 40 H 5.093723 7.177402 2.522257 5.650782 6.179471 41 H 4.107282 4.361016 4.985709 10.811379 4.433964 42 H 7.022433 6.020169 8.297506 14.987194 6.961821 43 H 6.648592 5.965424 7.427313 14.697158 6.880396 44 H 3.261863 3.973739 4.030000 10.891294 4.126874 45 H 2.514171 4.194834 2.716161 9.119811 3.749602 46 H 5.574227 6.856800 2.983840 9.640618 6.570299 47 H 6.615720 7.850040 3.478890 10.556171 7.690853 48 H 6.029979 6.830421 4.179361 11.330599 6.891960 11 12 13 14 15 11 C 0.000000 12 C 2.526283 0.000000 13 C 3.335734 1.549893 0.000000 14 C 4.755745 2.547144 1.559459 0.000000 15 C 5.824808 3.913795 2.550655 1.534676 0.000000 16 C 5.433515 2.958255 2.518399 1.506434 2.482348 17 C 7.227220 4.775497 4.815313 3.913179 4.670200 18 C 6.667933 4.352743 4.267896 3.670512 4.348743 19 C 10.363149 8.914721 8.932536 8.926566 9.273957 20 C 7.379696 5.323155 5.283909 4.938135 5.485973 21 C 8.373509 6.358940 6.522213 6.143727 6.772889 22 C 9.250760 7.434825 7.590964 7.343982 7.890701 23 C 9.239036 7.619381 7.623890 7.540199 7.935347 24 C 8.348919 6.782855 6.600963 6.603607 6.879195 25 C 7.372152 5.587898 5.344184 5.240371 5.566594 26 C 3.206071 2.505605 1.523880 2.531206 3.006196 27 C 3.575582 3.563434 2.536149 3.626645 3.681746 28 C 4.208763 4.693932 3.806345 4.771832 4.689763 29 C 4.525269 5.051751 4.347430 5.122351 5.138913 30 C 4.233542 4.368537 3.842973 4.413576 4.676759 31 C 3.578826 3.092827 2.553972 3.110105 3.638497 32 H 3.129821 4.456272 5.177162 6.608633 7.559008 33 H 1.081527 2.859032 3.532418 4.814868 5.838716 34 H 4.309937 2.630625 1.931673 2.524926 3.098025 35 H 4.885659 2.761527 2.165326 1.093310 2.160870 36 H 8.156854 5.736651 5.874838 4.948975 5.668392 37 H 8.619683 6.510898 6.806422 6.302617 7.045065 38 H 10.093443 8.296690 8.552145 8.275249 8.870556 39 H 8.593912 7.243629 6.948790 7.085098 7.225848 40 H 6.812204 5.103068 4.629168 4.616408 4.792603 41 H 3.873585 3.812079 2.738156 3.879557 3.830346 42 H 5.348933 6.096549 5.430294 6.174462 6.108450 43 H 4.895716 5.046554 4.688033 5.082925 5.391303 44 H 2.740729 1.091404 2.187803 2.814887 4.236485 45 H 3.312849 1.091539 2.178986 2.761089 4.186702 46 H 5.990240 4.196569 2.767550 2.164206 1.091887 47 H 6.786273 4.711110 3.502379 2.170665 1.092219 48 H 5.788028 4.239098 2.811951 2.172928 1.092249 16 17 18 19 20 16 C 0.000000 17 C 2.430093 0.000000 18 C 2.224293 1.366899 0.000000 19 C 7.738427 6.609823 5.703478 0.000000 20 C 3.595610 2.535507 1.474362 4.229209 0.000000 21 C 4.715337 3.025794 2.501942 3.721778 1.400616 22 C 5.972783 4.403471 3.774409 2.455196 2.421055 23 C 6.316222 5.196439 4.264902 1.438587 2.790622 24 C 5.540235 4.938274 3.765002 2.455826 2.420772 25 C 4.155930 3.757593 2.487005 3.723395 1.399942 26 C 3.860894 6.239791 5.758586 10.317009 6.775518 27 C 4.887706 7.255739 6.586481 10.596202 7.417625 28 C 6.138119 8.540935 7.936757 11.943850 8.799309 29 C 6.575320 8.977100 8.560783 12.966211 9.572542 30 C 5.854329 8.182305 7.946177 12.746606 9.089857 31 C 4.505847 6.817149 6.584394 11.486151 7.748810 32 H 6.781486 8.023392 7.104059 8.922427 7.191614 33 H 5.693573 7.613872 7.194962 11.268817 8.058791 34 H 2.501555 4.256401 3.236466 7.123343 3.831550 35 H 2.120620 4.257570 4.327113 9.803388 5.701877 36 H 3.488827 1.079745 2.208976 6.600762 2.935384 37 H 4.816497 2.737220 2.723996 4.589250 2.160001 38 H 6.861842 5.070734 4.650078 2.672122 3.405822 39 H 6.186165 5.878365 4.636528 2.673285 3.405496 40 H 3.776040 4.024847 2.684725 4.599143 2.149774 41 H 4.926409 7.183550 6.339001 9.864962 6.985045 42 H 7.640739 10.043869 9.639079 13.991404 10.646156 43 H 6.487513 8.722559 8.629437 13.619717 9.847047 44 H 3.353631 5.094254 4.947682 9.803703 6.060274 45 H 2.568760 3.934778 3.500822 8.036489 4.417537 46 H 2.755950 4.784666 4.181343 8.579212 5.083702 47 H 2.694335 4.482254 4.400451 9.449746 5.593606 48 H 3.436650 5.704568 5.403103 10.248781 6.530855 21 22 23 24 25 21 C 0.000000 22 C 1.386024 0.000000 23 C 2.407198 1.399556 0.000000 24 C 2.790164 2.427520 1.398720 0.000000 25 C 2.416077 2.791117 2.407907 1.387138 0.000000 26 C 8.036850 9.084487 9.045731 7.951025 6.736310 27 C 8.739549 9.657088 9.422083 8.213898 7.121571 28 C 10.121455 11.043030 10.790678 9.564571 8.492769 29 C 10.853447 11.873956 11.750544 10.583101 9.431390 30 C 10.302547 11.420238 11.458078 10.386869 9.149764 31 C 8.939208 10.077992 10.171233 9.148651 7.882220 32 H 7.995020 8.437074 8.129665 7.334357 6.830468 33 H 9.075573 10.040543 10.092234 9.190129 8.131221 34 H 5.156923 6.040894 5.869754 4.751031 3.569960 35 H 6.794411 8.066460 8.393791 7.546031 6.170094 36 H 2.926349 4.246039 5.260260 5.276697 4.280378 37 H 1.084776 2.136340 3.387185 3.874706 3.402500 38 H 2.150034 1.084005 2.155461 3.407684 3.875070 39 H 3.874212 3.407819 2.154633 1.084077 2.150848 40 H 3.396345 3.874906 3.392808 2.146043 1.083825 41 H 8.328422 9.131407 8.762626 7.499147 6.507911 42 H 11.932820 12.943715 12.794269 11.607614 10.476170 43 H 11.009243 12.178912 12.302653 11.280883 10.011916 44 H 7.009256 8.165178 8.478773 7.717796 6.486222 45 H 5.356030 6.444307 6.725536 6.008930 4.827519 46 H 6.438065 7.427848 7.303326 6.151171 4.917297 47 H 6.788852 7.946984 8.096277 7.135116 5.820508 48 H 7.832816 8.937335 8.932912 7.825211 6.540853 26 27 28 29 30 26 C 0.000000 27 C 1.394214 0.000000 28 C 2.403538 1.386388 0.000000 29 C 2.823947 2.432205 1.385509 0.000000 30 C 2.444070 2.791759 2.382546 1.391334 0.000000 31 C 1.394819 2.381712 2.719296 2.393175 1.384683 32 H 5.543350 5.468176 6.258923 7.040240 7.098915 33 H 3.037368 3.507988 3.877046 3.873084 3.442099 34 H 3.201218 3.617131 5.003135 5.884784 5.640446 35 H 2.744467 4.026597 4.974753 5.025014 4.066967 36 H 7.292238 8.330393 9.609174 10.012496 9.171861 37 H 8.325669 9.167045 10.530742 11.146435 10.471812 38 H 10.059143 10.676695 12.062692 12.862060 12.361698 39 H 8.186775 8.267363 9.570210 10.683446 10.627545 40 H 5.924735 6.194128 7.546365 8.537422 8.349058 41 H 2.150528 1.082297 2.147124 3.405912 3.873897 42 H 3.906883 3.405307 2.144643 1.083251 2.166278 43 H 3.409834 3.874750 3.381229 2.166779 1.083622 44 H 2.738954 3.978053 4.903878 4.957013 4.027006 45 H 3.456851 4.469606 5.686393 6.111634 5.416059 46 H 3.344264 3.696892 4.802339 5.514478 5.284237 47 H 4.008427 4.738332 5.664430 5.993601 5.433930 48 H 2.667842 3.187223 3.947297 4.283392 3.906739 31 32 33 34 35 31 C 0.000000 32 H 6.398458 0.000000 33 H 2.989059 4.162595 0.000000 34 H 4.436178 4.913201 4.892066 0.000000 35 H 2.795889 7.120385 4.735120 3.526489 0.000000 36 H 7.810972 8.849457 8.546368 5.296555 5.200886 37 H 9.090163 8.473380 9.251521 5.687694 6.799315 38 H 11.006028 9.209637 10.884713 7.065643 8.935015 39 H 9.461813 7.356735 9.465757 5.029071 8.090431 40 H 7.137464 6.432226 7.537295 2.775495 5.630008 41 H 3.371829 5.114115 4.084762 3.184732 4.521670 42 H 3.388376 7.801599 4.634788 6.937506 6.032338 43 H 2.134255 7.897962 3.968790 6.558305 4.533442 44 H 2.794753 5.162513 2.702172 3.622763 2.583923 45 H 4.098328 4.596752 3.802250 2.515365 3.085989 46 H 4.281617 7.303915 6.165689 2.652951 3.063153 47 H 4.438380 8.534148 6.763606 3.920840 2.517172 48 H 3.105016 7.775402 5.645529 3.749288 2.484438 36 37 38 39 40 36 H 0.000000 37 H 2.309520 0.000000 38 H 4.711694 2.465696 0.000000 39 H 6.290642 4.958714 4.299717 0.000000 40 H 4.749140 4.296490 4.958877 2.480563 0.000000 41 H 8.260458 8.868698 10.174047 7.447640 5.532531 42 H 11.074702 12.229517 13.936078 11.669028 9.563053 43 H 9.660603 11.092595 13.086992 11.576018 9.255893 44 H 5.986208 7.013768 8.969803 8.241868 6.054497 45 H 4.845335 5.470093 7.267996 6.578001 4.515195 46 H 5.794451 6.868531 8.453933 6.383458 4.036213 47 H 5.371388 6.970326 8.878377 7.557076 5.159461 48 H 6.700572 8.107399 9.927799 8.095222 5.701061 41 42 43 44 45 41 H 0.000000 42 H 4.286559 0.000000 43 H 4.957000 2.529953 0.000000 44 H 4.470901 5.953928 4.501019 0.000000 45 H 4.549611 7.166820 6.065159 1.779047 0.000000 46 H 3.531455 6.477752 6.119005 4.755863 4.377189 47 H 4.907943 6.914830 6.015542 4.920733 4.845427 48 H 3.533139 5.186458 4.614264 4.440887 4.749532 46 47 48 46 H 0.000000 47 H 1.776845 0.000000 48 H 1.775636 1.773094 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358919 0.0725502 0.0650542 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.7549958301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000672 0.003443 -0.004476 Rot= 1.000000 -0.000160 0.000028 0.000049 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2930 2770. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3112 1520. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87815783 A.U. after 10 cycles NFock= 10 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 0.000153462 -0.000245739 0.000006476 2 9 0.000072965 0.000103899 0.000069069 3 9 -0.000093455 0.000042427 0.000066551 4 8 0.000101112 0.000229981 -0.000416559 5 7 -0.000518887 -0.000265032 -0.000187684 6 7 0.000057788 0.000603196 -0.000383295 7 7 -0.000112813 -0.000289059 0.000348650 8 7 -0.000151366 -0.000325306 0.000111198 9 7 0.000063890 -0.000075836 -0.000048474 10 6 0.000956058 -0.000030398 0.000338718 11 6 -0.000276393 0.000057420 -0.000129346 12 6 -0.000061340 0.000287994 -0.000029094 13 6 0.000299421 -0.000314082 0.000149474 14 6 -0.000044991 -0.000061131 0.000026349 15 6 -0.000070575 0.000003398 -0.000054435 16 6 -0.000164086 0.000265962 0.000002121 17 6 0.000022180 0.000098126 0.000202326 18 6 -0.000140527 0.000008111 0.000059497 19 6 -0.000177552 0.000173282 0.000067273 20 6 -0.000088826 0.000028438 -0.000023551 21 6 -0.000011493 -0.000011510 0.000207300 22 6 -0.000212842 0.000091024 0.000048497 23 6 0.000177543 -0.000120353 -0.000081183 24 6 -0.000023953 0.000046366 -0.000159407 25 6 0.000216651 -0.000079012 -0.000043380 26 6 0.000046074 0.000022884 0.000014349 27 6 -0.000014222 0.000025985 0.000050394 28 6 0.000193773 -0.000080893 -0.000201701 29 6 -0.000080159 0.000064082 0.000076439 30 6 0.000005979 0.000013175 -0.000006905 31 6 0.000004056 -0.000069437 -0.000089444 32 1 0.000077886 0.000019574 0.000044130 33 1 -0.000076596 -0.000064694 0.000006795 34 1 -0.000118535 0.000028181 -0.000041213 35 1 0.000051986 -0.000144845 -0.000000015 36 1 -0.000011988 -0.000010491 0.000041599 37 1 0.000006020 -0.000015811 0.000026017 38 1 -0.000038884 0.000006873 0.000023384 39 1 0.000033540 -0.000010897 -0.000048095 40 1 0.000038025 -0.000029564 -0.000004587 41 1 -0.000020669 -0.000008218 0.000035810 42 1 0.000014819 -0.000000703 -0.000017242 43 1 -0.000009264 -0.000000067 0.000005927 44 1 -0.000084934 -0.000040170 0.000027070 45 1 -0.000053799 0.000021225 -0.000050719 46 1 0.000023027 0.000031220 0.000025667 47 1 0.000046069 0.000026316 -0.000011600 48 1 -0.000004179 -0.000005889 -0.000053150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956058 RMS 0.000161451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702678 RMS 0.000132903 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= -1.00D-05 DEPred=-2.48D-05 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.60D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00263 0.00299 0.00560 0.00742 0.00914 Eigenvalues --- 0.01102 0.01106 0.01219 0.01480 0.01528 Eigenvalues --- 0.01627 0.01700 0.01759 0.01793 0.01843 Eigenvalues --- 0.02077 0.02103 0.02113 0.02152 0.02157 Eigenvalues --- 0.02186 0.02186 0.02200 0.02208 0.02210 Eigenvalues --- 0.02215 0.02216 0.02233 0.02242 0.02252 Eigenvalues --- 0.02265 0.02268 0.02299 0.02379 0.02465 Eigenvalues --- 0.02500 0.02546 0.03230 0.04338 0.04571 Eigenvalues --- 0.04949 0.05339 0.05467 0.05574 0.05658 Eigenvalues --- 0.05869 0.06937 0.07701 0.09400 0.12639 Eigenvalues --- 0.15246 0.15923 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16057 0.16101 0.17042 Eigenvalues --- 0.18534 0.18727 0.20523 0.21918 0.22072 Eigenvalues --- 0.22394 0.22777 0.23409 0.23538 0.23611 Eigenvalues --- 0.23769 0.24191 0.24560 0.24927 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25160 0.25547 Eigenvalues --- 0.26855 0.27867 0.29018 0.29276 0.30147 Eigenvalues --- 0.30752 0.32842 0.33813 0.34406 0.34524 Eigenvalues --- 0.34572 0.34644 0.34709 0.34998 0.35300 Eigenvalues --- 0.35366 0.35492 0.35529 0.35535 0.35548 Eigenvalues --- 0.35599 0.35692 0.35765 0.36022 0.36346 Eigenvalues --- 0.36461 0.39055 0.39801 0.41887 0.42535 Eigenvalues --- 0.43105 0.43293 0.44185 0.45768 0.46429 Eigenvalues --- 0.46718 0.46834 0.46909 0.47050 0.47361 Eigenvalues --- 0.47757 0.48110 0.48403 0.50076 0.52504 Eigenvalues --- 0.52739 0.53599 0.54180 0.56102 0.59859 Eigenvalues --- 0.64423 0.64985 1.29340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.90225503D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01366 0.25757 -0.17291 -0.05128 -0.00235 RFO-DIIS coefs: -0.04469 Iteration 1 RMS(Cart)= 0.00893417 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 0.00004 -0.00014 0.00006 -0.00009 3.27913 R2 3.24548 -0.00001 0.00008 -0.00004 0.00005 3.24552 R3 2.55888 0.00000 0.00008 0.00003 0.00011 2.55898 R4 2.53776 -0.00012 -0.00010 -0.00015 -0.00025 2.53751 R5 2.65451 -0.00024 -0.00006 -0.00033 -0.00039 2.65412 R6 1.84032 -0.00003 0.00005 -0.00008 -0.00002 1.84029 R7 2.54710 0.00038 -0.00018 0.00044 0.00026 2.54736 R8 2.54326 -0.00013 0.00012 -0.00018 -0.00006 2.54320 R9 2.73755 0.00012 -0.00027 0.00015 -0.00011 2.73743 R10 2.49332 0.00005 0.00001 0.00006 0.00007 2.49338 R11 2.56913 -0.00003 -0.00005 -0.00004 -0.00010 2.56903 R12 2.49351 0.00045 -0.00025 0.00046 0.00021 2.49372 R13 2.45867 0.00013 -0.00001 0.00006 0.00005 2.45872 R14 2.60997 0.00016 -0.00011 0.00017 0.00006 2.61004 R15 2.18772 0.00004 -0.00005 0.00001 -0.00004 2.18769 R16 2.04189 0.00009 -0.00006 0.00017 0.00011 2.04200 R17 2.04379 0.00002 0.00001 0.00004 0.00004 2.04383 R18 2.92887 0.00021 -0.00032 0.00052 0.00020 2.92907 R19 2.06246 0.00003 0.00013 -0.00005 0.00008 2.06253 R20 2.06271 -0.00005 0.00010 -0.00009 0.00001 2.06272 R21 2.94695 0.00050 -0.00013 0.00065 0.00052 2.94747 R22 2.87972 0.00004 -0.00007 0.00016 0.00010 2.87981 R23 2.90012 0.00001 0.00003 -0.00003 0.00001 2.90012 R24 2.84675 0.00046 -0.00019 0.00064 0.00045 2.84720 R25 2.06606 -0.00012 0.00003 -0.00006 -0.00003 2.06602 R26 2.06337 0.00000 0.00001 -0.00001 0.00001 2.06337 R27 2.06399 -0.00005 0.00006 -0.00009 -0.00003 2.06397 R28 2.06405 0.00005 -0.00005 0.00010 0.00005 2.06410 R29 2.58307 -0.00011 0.00001 -0.00009 -0.00008 2.58299 R30 2.04042 0.00004 -0.00004 0.00007 0.00003 2.04045 R31 2.78614 -0.00004 0.00000 -0.00007 -0.00007 2.78607 R32 2.71854 -0.00010 0.00012 -0.00014 -0.00002 2.71851 R33 2.64678 0.00015 -0.00014 0.00018 0.00004 2.64681 R34 2.64551 0.00021 -0.00019 0.00025 0.00006 2.64557 R35 2.61921 -0.00015 0.00005 -0.00018 -0.00013 2.61907 R36 2.04993 -0.00000 0.00002 0.00001 0.00003 2.04996 R37 2.64478 0.00021 -0.00016 0.00026 0.00010 2.64488 R38 2.04847 0.00003 -0.00001 0.00005 0.00004 2.04851 R39 2.64320 0.00012 -0.00011 0.00014 0.00004 2.64323 R40 2.62131 -0.00014 0.00007 -0.00018 -0.00011 2.62120 R41 2.04861 0.00005 -0.00003 0.00008 0.00005 2.04866 R42 2.04813 0.00001 0.00001 0.00001 0.00002 2.04815 R43 2.63468 0.00000 -0.00006 0.00003 -0.00003 2.63465 R44 2.63583 -0.00003 0.00003 -0.00004 -0.00001 2.63582 R45 2.61989 0.00011 -0.00002 0.00014 0.00013 2.62002 R46 2.04525 0.00000 0.00000 -0.00002 -0.00002 2.04523 R47 2.61823 0.00007 -0.00006 0.00008 0.00002 2.61825 R48 2.62924 -0.00001 0.00005 -0.00002 0.00002 2.62927 R49 2.04705 0.00002 -0.00002 0.00003 0.00000 2.04705 R50 2.61667 -0.00002 -0.00004 -0.00003 -0.00007 2.61660 R51 2.04775 0.00000 0.00001 0.00001 0.00002 2.04777 A1 1.56149 0.00029 -0.00013 0.00054 0.00041 1.56191 A2 1.87127 -0.00021 0.00059 -0.00098 -0.00039 1.87088 A3 1.91479 -0.00037 0.00026 -0.00096 -0.00070 1.91409 A4 2.10844 0.00031 -0.00000 0.00083 0.00083 2.10927 A5 2.25755 0.00006 -0.00022 0.00020 -0.00002 2.25753 A6 1.78836 0.00067 -0.00054 0.00183 0.00129 1.78965 A7 1.78562 0.00049 -0.00037 0.00138 0.00101 1.78663 A8 1.95502 0.00014 0.00007 0.00024 0.00030 1.95532 A9 2.00896 -0.00070 0.00058 -0.00201 -0.00143 2.00753 A10 2.12309 0.00036 -0.00031 0.00104 0.00073 2.12382 A11 2.15112 0.00034 -0.00027 0.00096 0.00069 2.15181 A12 1.92700 -0.00009 0.00007 -0.00023 -0.00016 1.92684 A13 2.14332 -0.00005 0.00013 -0.00025 -0.00012 2.14320 A14 2.21283 0.00014 -0.00019 0.00048 0.00029 2.21312 A15 1.94489 0.00005 0.00003 0.00009 0.00012 1.94500 A16 1.90360 0.00002 -0.00019 0.00015 -0.00003 1.90357 A17 1.85805 0.00001 0.00004 0.00024 0.00028 1.85833 A18 1.93123 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-0.00004 0.00166 0.00023 0.00189 -3.01458 D8 0.00774 -0.00004 0.00019 -0.00130 -0.00111 0.00664 D9 3.08157 -0.00001 0.00055 -0.00025 0.00030 3.08188 D10 -0.00906 0.00002 -0.00009 0.00078 0.00069 -0.00837 D11 3.14048 0.00002 -0.00046 0.00040 -0.00006 3.14043 D12 -3.07538 -0.00002 -0.00051 -0.00041 -0.00091 -3.07630 D13 0.07417 -0.00003 -0.00088 -0.00078 -0.00166 0.07251 D14 -1.57653 -0.00005 -0.00006 -0.00145 -0.00151 -1.57803 D15 2.56949 -0.00002 0.00025 -0.00136 -0.00111 2.56837 D16 0.51574 -0.00001 0.00003 -0.00117 -0.00114 0.51459 D17 1.48255 -0.00002 0.00040 -0.00021 0.00019 1.48274 D18 -0.65463 0.00001 0.00072 -0.00013 0.00059 -0.65404 D19 -2.70838 0.00001 0.00049 0.00007 0.00056 -2.70782 D20 -0.00421 0.00006 -0.00025 0.00146 0.00121 -0.00299 D21 3.13155 -0.00000 0.00005 -0.00004 0.00001 3.13156 D22 -0.00097 -0.00004 0.00020 -0.00103 -0.00083 -0.00180 D23 -3.13663 0.00002 -0.00010 0.00050 0.00039 -3.13623 D24 0.00594 0.00001 -0.00006 0.00012 0.00006 0.00600 D25 3.13919 0.00002 0.00033 0.00051 0.00084 3.14003 D26 -0.00450 -0.00011 0.00081 -0.00396 -0.00315 -0.00765 D27 -3.12385 -0.00004 0.00012 -0.00069 -0.00057 -3.12442 D28 0.01206 0.00003 -0.00017 0.00064 0.00047 0.01253 D29 3.14028 0.00003 -0.00024 0.00121 0.00097 3.14125 D30 0.93543 -0.00010 -0.00036 0.00296 0.00260 0.93803 D31 3.06265 0.00008 -0.00048 0.00452 0.00405 3.06670 D32 -1.10438 0.00008 -0.00018 0.00344 0.00325 -1.10113 D33 3.05663 -0.00008 -0.00069 0.00308 0.00239 3.05902 D34 -1.09933 0.00010 -0.00081 0.00464 0.00384 -1.09550 D35 1.01682 0.00010 -0.00052 0.00356 0.00304 1.01986 D36 -1.12045 -0.00015 -0.00045 0.00257 0.00212 -1.11833 D37 1.00678 0.00003 -0.00057 0.00413 0.00356 1.01034 D38 3.12293 0.00003 -0.00027 0.00304 0.00277 3.12570 D39 -1.00953 0.00009 0.00296 0.00021 0.00317 -1.00636 D40 1.11237 0.00017 0.00251 0.00174 0.00425 1.11662 D41 -3.10613 0.00018 0.00244 0.00178 0.00422 -3.10191 D42 -3.12662 -0.00013 0.00311 -0.00120 0.00191 -3.12471 D43 -1.00471 -0.00005 0.00265 0.00034 0.00299 -1.00172 D44 1.05997 -0.00004 0.00259 0.00037 0.00296 1.06293 D45 1.05246 -0.00000 0.00314 -0.00040 0.00274 1.05520 D46 -3.10882 0.00008 0.00269 0.00113 0.00382 -3.10500 D47 -1.04414 0.00008 0.00263 0.00116 0.00379 -1.04035 D48 -0.03029 0.00008 0.00412 0.00010 0.00422 -0.02607 D49 -3.13777 0.00011 0.00516 -0.00065 0.00451 -3.13326 D50 2.03932 0.00010 0.00395 0.00027 0.00422 2.04354 D51 -1.06816 0.00013 0.00500 -0.00048 0.00452 -1.06364 D52 -2.13136 0.00002 0.00392 -0.00011 0.00381 -2.12755 D53 1.04434 0.00005 0.00497 -0.00085 0.00411 1.04845 D54 1.01025 0.00019 -0.00128 0.00123 -0.00005 1.01020 D55 3.10495 0.00018 -0.00130 0.00118 -0.00012 3.10483 D56 -1.08399 0.00019 -0.00115 0.00134 0.00019 -1.08380 D57 -1.12205 -0.00020 -0.00083 -0.00123 -0.00205 -1.12411 D58 0.97264 -0.00021 -0.00085 -0.00128 -0.00213 0.97051 D59 3.06689 -0.00020 -0.00069 -0.00112 -0.00181 3.06508 D60 3.09291 0.00001 -0.00088 -0.00046 -0.00134 3.09157 D61 -1.09558 -0.00000 -0.00090 -0.00051 -0.00141 -1.09699 D62 0.99867 0.00001 -0.00074 -0.00035 -0.00109 0.99757 D63 2.37556 0.00002 -0.00060 -0.00387 -0.00447 2.37109 D64 -0.79007 -0.00006 0.00014 -0.00741 -0.00727 -0.79734 D65 -1.76906 -0.00001 -0.00080 -0.00276 -0.00356 -1.77262 D66 1.34849 -0.00008 -0.00006 -0.00631 -0.00636 1.34213 D67 0.31225 -0.00005 -0.00058 -0.00366 -0.00424 0.30802 D68 -2.85338 -0.00013 0.00016 -0.00720 -0.00704 -2.86042 D69 -0.01394 0.00007 -0.00054 0.00294 0.00240 -0.01154 D70 -3.14109 0.00007 -0.00046 0.00232 0.00186 -3.13922 D71 3.10444 -0.00001 -0.00005 0.00009 0.00004 3.10448 D72 -0.02270 -0.00001 0.00003 -0.00052 -0.00050 -0.02320 D73 2.85358 0.00000 0.00035 -0.00007 0.00029 2.85387 D74 -0.28953 0.00000 0.00038 -0.00018 0.00020 -0.28933 D75 -0.30315 0.00001 0.00027 0.00058 0.00085 -0.30230 D76 2.83693 0.00000 0.00030 0.00047 0.00076 2.83769 D77 3.12807 -0.00001 0.00006 -0.00022 -0.00016 3.12791 D78 -0.03319 0.00000 -0.00011 -0.00005 -0.00015 -0.03334 D79 -0.01201 -0.00000 0.00003 -0.00010 -0.00007 -0.01208 D80 3.10991 0.00000 -0.00013 0.00007 -0.00006 3.10985 D81 -3.13137 0.00000 -0.00002 0.00013 0.00010 -3.13126 D82 0.00296 -0.00000 0.00005 -0.00004 0.00001 0.00298 D83 0.00873 -0.00000 0.00001 0.00001 0.00002 0.00875 D84 -3.14012 -0.00001 0.00008 -0.00015 -0.00007 -3.14019 D85 0.00689 0.00000 -0.00006 0.00012 0.00006 0.00695 D86 3.13875 0.00001 -0.00009 0.00016 0.00007 3.13881 D87 -3.11523 -0.00000 0.00011 -0.00005 0.00005 -3.11518 D88 0.01663 -0.00000 0.00007 -0.00001 0.00006 0.01669 D89 3.13924 0.00000 0.00005 -0.00003 0.00002 3.13926 D90 0.00160 -0.00000 0.00005 -0.00005 0.00000 0.00160 D91 0.00732 -0.00000 0.00008 -0.00007 0.00001 0.00733 D92 -3.13033 -0.00000 0.00008 -0.00009 -0.00001 -3.13033 D93 3.14072 -0.00000 -0.00001 -0.00006 -0.00007 3.14065 D94 0.00210 0.00000 -0.00009 0.00008 -0.00001 0.00209 D95 -0.00482 -0.00000 -0.00002 -0.00004 -0.00005 -0.00487 D96 3.13974 0.00000 -0.00009 0.00010 0.00001 3.13975 D97 -0.00041 0.00000 -0.00001 0.00006 0.00004 -0.00037 D98 -3.13469 0.00001 -0.00009 0.00022 0.00013 -3.13456 D99 3.13819 -0.00000 0.00007 -0.00009 -0.00002 3.13817 D100 0.00391 0.00000 -0.00001 0.00008 0.00007 0.00399 D101 -3.10924 0.00000 0.00019 -0.00023 -0.00005 -3.10929 D102 0.02529 0.00002 0.00030 -0.00034 -0.00004 0.02525 D103 -0.00019 -0.00002 -0.00081 0.00048 -0.00033 -0.00052 D104 3.13435 -0.00001 -0.00070 0.00037 -0.00033 3.13402 D105 -0.02272 0.00007 0.00026 0.00040 0.00066 -0.02206 D106 3.10775 -0.00002 -0.00016 0.00000 -0.00015 3.10760 D107 -3.13129 0.00010 0.00127 -0.00033 0.00094 -3.13034 D108 -0.00082 0.00001 0.00086 -0.00073 0.00014 -0.00068 D109 3.14102 0.00000 0.00033 -0.00028 0.00004 3.14106 D110 0.00105 0.00002 0.00023 0.00013 0.00037 0.00142 D111 0.00651 -0.00001 0.00021 -0.00017 0.00004 0.00655 D112 -3.13346 0.00001 0.00012 0.00024 0.00036 -3.13310 D113 -3.14086 0.00001 0.00026 -0.00011 0.00015 -3.14071 D114 -0.00044 0.00000 -0.00013 0.00024 0.00011 -0.00033 D115 -0.00090 -0.00001 0.00035 -0.00053 -0.00017 -0.00107 D116 3.13952 -0.00002 -0.00004 -0.00017 -0.00021 3.13931 D117 -0.00011 -0.00001 -0.00032 0.00029 -0.00003 -0.00014 D118 3.14056 -0.00003 -0.00047 0.00034 -0.00013 3.14043 D119 -3.14050 -0.00000 0.00007 -0.00007 0.00001 -3.14050 D120 0.00017 -0.00002 -0.00008 -0.00001 -0.00009 0.00007 D121 3.13159 -0.00008 -0.00070 -0.00005 -0.00075 3.13084 D122 0.00097 0.00001 -0.00029 0.00034 0.00005 0.00102 D123 -0.00911 -0.00007 -0.00055 -0.00011 -0.00065 -0.00976 D124 -3.13972 0.00002 -0.00014 0.00029 0.00015 -3.13958 Item Value Threshold Converged? Maximum Force 0.000703 0.000002 NO RMS Force 0.000133 0.000001 NO Maximum Displacement 0.041359 0.000006 NO RMS Displacement 0.008939 0.000004 NO Predicted change in Energy=-9.465273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971130 7.915886 6.649935 2 9 0 -2.019587 10.803899 2.896519 3 9 0 2.336655 9.548965 -0.066983 4 8 0 1.104979 8.404330 4.425862 5 7 0 1.144238 11.155385 5.061060 6 7 0 2.184748 10.878217 5.872005 7 7 0 2.728695 12.523118 4.421155 8 7 0 -0.481724 7.359959 6.490868 9 7 0 3.716315 4.254651 12.054238 10 6 0 3.107694 11.722735 5.452615 11 6 0 1.487873 12.131671 4.200849 12 6 0 -0.081310 10.386734 5.135983 13 6 0 -0.046195 9.169505 4.177021 14 6 0 -1.331956 8.306301 4.362675 15 6 0 -1.310149 7.080112 3.440055 16 6 0 -1.462981 7.854186 5.793927 17 6 0 -2.201709 7.230563 8.023975 18 6 0 -0.878250 7.006660 7.765852 19 6 0 2.941333 4.724525 11.333939 20 6 0 0.107028 6.427627 8.697293 21 6 0 -0.147477 6.374368 10.073581 22 6 0 0.776370 5.813983 10.941534 23 6 0 1.978155 5.304513 10.436498 24 6 0 2.248636 5.360921 9.065321 25 6 0 1.315433 5.920355 8.204994 26 6 0 0.054356 9.667108 2.740132 27 6 0 1.167381 9.361086 1.958267 28 6 0 1.254813 9.856859 0.666438 29 6 0 0.273371 10.657350 0.104612 30 6 0 -0.841647 10.969392 0.876112 31 6 0 -0.928776 10.472673 2.165656 32 1 0 4.085716 11.767751 5.909886 33 1 0 0.809571 12.518690 3.452601 34 1 0 0.991188 7.988773 5.299207 35 1 0 -2.197052 8.929212 4.120023 36 1 0 -2.760375 7.014065 8.922250 37 1 0 -1.065879 6.789626 10.474669 38 1 0 0.578761 5.775975 12.006719 39 1 0 3.182649 4.965594 8.682411 40 1 0 1.514581 5.961944 7.140425 41 1 0 1.960061 8.745128 2.362742 42 1 0 0.385127 11.024028 -0.908548 43 1 0 -1.642566 11.591475 0.494280 44 1 0 -0.925295 11.037529 4.900595 45 1 0 -0.169605 10.044827 6.168832 46 1 0 -0.420681 6.480235 3.643080 47 1 0 -2.197081 6.464725 3.606071 48 1 0 -1.293662 7.389796 2.392731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830548 0.000000 3 F 8.715304 5.416091 0.000000 4 O 4.669019 4.226078 4.797174 0.000000 5 N 5.473128 3.849489 5.504477 2.823707 0.000000 6 N 5.996971 5.151260 6.087821 3.062245 1.348004 7 N 7.660421 5.275074 5.398394 4.427289 2.188761 8 N 2.555680 5.210095 7.465951 2.805813 4.369595 9 N 9.345215 12.635547 13.298768 9.068132 10.155799 10 C 7.271711 5.802319 5.982119 4.009601 2.080952 11 C 6.607086 3.970709 5.060157 3.753707 1.345802 12 C 4.092457 2.991011 5.798213 2.416915 1.448587 13 C 4.030151 2.864473 4.881960 1.404498 2.478381 14 C 2.840928 2.976650 5.884284 2.439724 3.838822 15 C 3.709543 3.829533 5.629718 2.925442 5.025884 16 C 1.735244 4.172001 7.187474 2.961195 4.269965 17 C 1.717457 6.252416 9.562183 5.025766 5.947979 18 C 2.540100 6.279497 8.840375 4.128221 5.349605 19 C 8.190353 11.522134 12.394430 8.039570 9.161579 20 C 3.985178 7.571211 9.566950 4.811276 6.053899 21 C 4.697940 8.639199 10.912379 6.130751 7.046418 22 C 6.072855 9.871115 11.729111 7.019391 7.952728 23 C 6.756682 10.152659 11.334330 6.819021 7.988959 24 C 6.293479 9.268109 10.047210 5.665232 7.129488 25 C 4.977446 7.946777 9.090396 4.527279 6.108941 26 C 5.244703 2.370230 3.619771 2.353742 2.964712 27 C 6.420875 3.621987 2.346090 2.647320 3.584322 28 C 7.578141 4.073308 1.342791 4.033059 4.583786 29 C 7.802799 3.615782 2.348426 4.943772 5.056958 30 C 6.869908 2.344563 3.606750 4.792664 4.635959 31 C 5.551318 1.354157 4.062136 3.677327 3.625858 32 H 8.073637 6.876345 6.610990 4.732835 3.122146 33 H 6.760359 3.354679 4.851673 4.238214 2.134887 34 H 4.186854 4.771018 5.748084 0.973841 3.179240 35 H 2.833105 2.245642 6.202387 3.357446 4.123786 36 H 2.453796 7.156888 10.640101 6.090263 6.877887 37 H 4.418940 8.628575 11.415674 6.626307 7.297371 38 H 6.773188 10.725073 12.771059 8.040805 8.803408 39 H 7.120686 9.727569 9.913369 5.853189 7.455388 40 H 4.917323 7.344768 8.092543 3.674489 5.606491 41 H 6.586677 4.512322 2.586801 2.259154 3.708884 42 H 8.834913 4.506622 2.586988 5.986397 6.019113 43 H 7.291580 2.556007 4.507889 5.758840 5.367675 44 H 4.121928 2.295295 6.126416 3.358738 2.079088 45 H 3.551393 3.834925 6.738888 2.711777 2.046138 46 H 4.196077 4.669895 5.548385 2.577310 5.129976 47 H 3.459787 4.400386 6.599896 3.916340 5.940007 48 H 4.605916 3.526594 4.887884 3.303994 5.219482 6 7 8 9 10 6 N 0.000000 7 N 2.259767 0.000000 8 N 4.457712 6.422516 0.000000 9 N 9.188978 11.296322 7.630042 0.000000 10 C 1.319442 1.359472 5.744189 9.986196 0.000000 11 C 2.202169 1.319622 5.647366 11.344123 2.087575 12 C 2.432755 3.601560 3.340272 9.994331 3.472016 13 C 3.281733 4.359625 2.969517 10.018124 4.253603 14 C 4.610860 5.854387 2.479448 10.052912 5.707055 15 C 5.705636 6.848439 3.173651 10.365940 6.717267 16 C 4.738859 6.422895 1.301097 8.886689 5.997769 17 C 6.097324 8.080862 2.307706 7.753843 7.414935 18 C 5.287490 7.391099 1.381172 6.861037 6.593949 19 C 8.262752 10.423524 6.489851 1.157674 9.142898 20 C 5.666297 7.893890 2.466614 5.386822 6.897108 21 C 6.586134 8.833425 3.730809 4.831676 7.781676 22 C 7.302747 9.557165 4.876604 3.508974 8.395037 23 C 7.207181 9.426342 5.083686 2.596245 8.204177 24 C 6.375099 8.549607 4.251919 3.508781 7.366294 25 C 5.547877 7.740234 2.870620 4.832751 6.667488 26 C 3.976680 4.258487 4.436028 11.377926 4.572312 27 C 4.319036 4.301391 5.221928 11.597473 4.642486 28 C 5.385711 4.835200 6.570697 12.927711 5.460967 29 C 6.079883 5.304927 7.226841 13.987208 6.145696 30 C 5.841774 5.265808 6.684538 13.813517 6.091732 31 C 4.857522 4.761165 5.347551 12.570788 5.353489 32 H 2.099140 2.151374 6.373985 9.712682 1.080579 33 H 3.230445 2.149686 6.124623 12.277282 3.148805 34 H 3.178296 4.934590 1.996230 8.185379 4.294834 35 H 5.105705 6.104901 3.320514 10.944002 6.141653 36 H 6.977815 8.985511 3.350151 7.705272 8.285178 37 H 6.961872 9.160608 4.066594 5.638307 8.183843 38 H 8.139212 10.377232 5.835944 3.487252 9.204115 39 H 6.622181 8.687953 4.895250 3.487041 7.489736 40 H 5.121303 7.205380 2.522222 5.648720 6.210750 41 H 4.112843 4.370477 4.992237 10.824690 4.441905 42 H 7.016823 6.012097 8.302301 14.998503 6.954492 43 H 6.639051 5.949473 7.430502 14.703035 6.867845 44 H 3.262114 3.973472 4.031160 10.896173 4.127861 45 H 2.515079 4.194812 2.722066 9.124939 3.750871 46 H 5.576612 6.858600 2.981197 9.634082 6.573252 47 H 6.619198 7.850589 3.473607 10.546288 7.693960 48 H 6.031066 6.829703 4.177901 11.325798 6.892691 11 12 13 14 15 11 C 0.000000 12 C 2.526186 0.000000 13 C 3.335920 1.549997 0.000000 14 C 4.755111 2.547612 1.559734 0.000000 15 C 5.824601 3.914073 2.550737 1.534680 0.000000 16 C 5.435285 2.959005 2.520265 1.506671 2.482592 17 C 7.228428 4.774726 4.817135 3.913923 4.672241 18 C 6.676340 4.356171 4.271993 3.671039 4.347925 19 C 10.385535 8.922535 8.938940 8.926849 9.270237 20 C 7.393299 5.328502 5.289068 4.938522 5.483856 21 C 8.385099 6.362651 6.526290 6.144086 6.771524 22 C 9.265865 7.439764 7.595708 7.344254 7.888525 23 C 9.259255 7.626653 7.630021 7.540484 7.931955 24 C 8.371672 6.791696 6.608103 6.603845 6.874895 25 C 7.392115 5.596272 5.351222 5.240689 5.562675 26 C 3.203550 2.505269 1.523932 2.531068 3.007376 27 C 3.578831 3.564978 2.536205 3.624974 3.679224 28 C 4.209649 4.694979 3.806477 4.770511 4.688529 29 C 4.519712 5.051112 4.347450 5.122071 5.140948 30 C 4.222728 4.366246 3.842959 4.414587 4.681858 31 C 3.568540 3.090053 2.553974 3.111690 3.644037 32 H 3.130820 4.457604 5.179420 6.612614 7.562366 33 H 1.081550 2.858789 3.531877 4.812337 5.837079 34 H 4.314706 2.631941 1.931215 2.524859 3.094877 35 H 4.882719 2.762772 2.164988 1.093293 2.160584 36 H 8.156540 5.734816 5.876215 4.949745 5.671154 37 H 8.626698 6.512306 6.809108 6.302981 7.044845 38 H 10.107075 8.300711 8.556331 8.275554 8.868849 39 H 8.620285 7.253918 6.956783 7.085343 7.220714 40 H 6.834278 5.113064 4.637481 4.616782 4.787707 41 H 3.882045 3.814831 2.738022 3.876813 3.824546 42 H 5.343113 6.095906 5.430313 6.174157 6.110547 43 H 4.881610 5.043247 4.687955 5.084617 5.398193 44 H 2.740470 1.091446 2.187668 2.813243 4.235851 45 H 3.312871 1.091546 2.179158 2.763283 4.187671 46 H 5.991027 4.195792 2.767220 2.163968 1.091890 47 H 6.785788 4.711611 3.502589 2.170782 1.092205 48 H 5.787193 4.239914 2.811979 2.173046 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.430584 0.000000 18 C 2.224567 1.366859 0.000000 19 C 7.738507 6.609612 5.703385 0.000000 20 C 3.595766 2.535416 1.474325 4.229154 0.000000 21 C 4.715490 3.025529 2.501886 3.721724 1.400634 22 C 5.972854 4.403159 3.774282 2.455191 2.420990 23 C 6.316306 5.196268 4.264822 1.438575 2.790580 24 C 5.540260 4.938171 3.764902 2.455903 2.420700 25 C 4.156023 3.757619 2.486996 3.723420 1.399974 26 C 3.861951 6.240639 5.762430 10.325564 6.781208 27 C 4.888951 7.258285 6.592114 10.608856 7.425901 28 C 6.139076 8.542735 7.941994 11.957457 8.807479 29 C 6.575786 8.976926 8.564366 12.977451 9.578748 30 C 5.854526 8.180498 7.948151 12.754429 9.093871 31 C 4.506240 6.815536 6.586197 11.492448 7.752262 32 H 6.790985 8.036614 7.124152 8.963091 7.219177 33 H 5.692442 7.611146 7.199676 11.287555 8.068544 34 H 2.507152 4.265423 3.247104 7.132768 3.842644 35 H 2.120494 4.257496 4.327530 9.804232 5.702466 36 H 3.489332 1.079758 2.209006 6.600584 2.935390 37 H 4.816671 2.736867 2.723967 4.589197 2.160051 38 H 6.861957 5.070414 4.649991 2.672064 3.405801 39 H 6.186209 5.878344 4.636478 2.673378 3.405467 40 H 3.776177 4.025030 2.684814 4.599172 2.149861 41 H 4.927883 7.187753 6.346013 9.879804 6.995076 42 H 7.641111 10.043508 9.642644 14.003443 10.652532 43 H 6.487360 8.719318 8.630207 13.625907 9.849662 44 H 3.349750 5.087015 4.945686 9.807790 6.060677 45 H 2.571436 3.935871 3.504726 8.041261 4.421966 46 H 2.756859 4.788245 4.181357 8.575253 5.081960 47 H 2.693737 4.483793 4.397361 9.442009 5.588456 48 H 3.436926 5.706208 5.402758 10.246172 6.529564 21 22 23 24 25 21 C 0.000000 22 C 1.385954 0.000000 23 C 2.407200 1.399610 0.000000 24 C 2.790165 2.427552 1.398739 0.000000 25 C 2.416164 2.791157 2.407919 1.387082 0.000000 26 C 8.041290 9.090152 9.053579 7.960284 6.744864 27 C 8.746865 9.666122 9.433639 8.226824 7.133172 28 C 10.128598 11.052210 10.802831 9.578224 8.504679 29 C 10.858240 11.880661 11.760402 10.594722 9.441462 30 C 10.304831 11.424051 11.464865 10.395573 9.157417 31 C 8.941018 10.081019 10.176785 9.155944 7.888832 32 H 8.021524 8.468566 8.167342 7.374218 6.865423 33 H 9.083281 10.051781 10.108648 9.209081 8.147340 34 H 5.166963 6.050762 5.879722 4.761344 3.581492 35 H 6.795059 8.067150 8.394561 7.546708 6.170717 36 H 2.926091 4.245736 5.260150 5.276698 4.280522 37 H 1.084792 2.136288 3.387205 3.874722 3.402603 38 H 2.150005 1.084027 2.155499 3.407723 3.875132 39 H 3.874240 3.407870 2.154645 1.084105 2.150811 40 H 3.396459 3.874955 3.392819 2.145993 1.083834 41 H 8.337820 9.142670 8.776315 7.514033 6.521257 42 H 11.937762 12.950756 12.804713 11.619875 10.486639 43 H 11.009837 12.180960 12.307853 11.288224 10.018307 44 H 7.007842 8.165418 8.481965 7.722866 6.490407 45 H 5.359088 6.447759 6.730263 6.014691 4.833484 46 H 6.437172 7.425918 7.299813 6.146447 4.913106 47 H 6.785110 7.941907 8.089093 7.126442 5.812416 48 H 7.832004 8.935897 8.930587 7.822254 6.538274 26 27 28 29 30 26 C 0.000000 27 C 1.394197 0.000000 28 C 2.403603 1.386455 0.000000 29 C 2.823918 2.432199 1.385519 0.000000 30 C 2.444041 2.791756 2.382611 1.391347 0.000000 31 C 1.394814 2.381703 2.719364 2.393150 1.384646 32 H 5.541832 5.470285 6.257737 7.033362 7.089088 33 H 3.034713 3.511627 3.878955 3.867963 3.430035 34 H 3.200519 3.616098 5.002178 5.883909 5.639782 35 H 2.741793 4.022327 4.970226 5.021252 4.064778 36 H 7.292458 8.332637 9.610497 10.011388 9.168777 37 H 8.328138 9.172184 10.535413 11.148586 10.471534 38 H 10.064072 10.685078 12.071149 12.867838 12.364447 39 H 8.197629 8.282256 9.586284 10.697599 10.638555 40 H 5.934903 6.207212 7.559785 8.549275 8.358706 41 H 2.150391 1.082287 2.147270 3.405975 3.873885 42 H 3.906854 3.405279 2.144579 1.083252 2.166326 43 H 3.409779 3.874752 3.381322 2.166852 1.083631 44 H 2.739593 3.980835 4.906622 4.958104 4.025929 45 H 3.456705 4.470334 5.686883 6.111152 5.414734 46 H 3.346212 3.695921 4.803047 5.518220 5.290166 47 H 4.009249 4.735374 5.662472 5.995119 5.438925 48 H 2.669080 3.182998 3.944770 4.285789 3.913817 31 32 33 34 35 31 C 0.000000 32 H 6.390745 0.000000 33 H 2.977291 4.163566 0.000000 34 H 4.435669 4.922368 4.895210 0.000000 35 H 2.794699 7.122786 4.729649 3.527006 0.000000 36 H 7.808220 8.862327 8.541807 5.305726 5.200626 37 H 9.089737 8.494580 9.254670 5.696919 6.799919 38 H 11.008095 9.239669 10.894512 7.075118 8.935772 39 H 9.470999 7.400794 9.488501 5.038668 8.091157 40 H 7.145977 6.467794 7.555660 2.787842 5.630606 41 H 3.371740 5.122196 4.092822 3.183333 4.517024 42 H 3.388372 7.793493 4.629664 6.936592 6.028468 43 H 2.134178 7.884991 3.952768 6.557702 4.532231 44 H 2.792662 5.163539 2.701904 3.623081 2.582955 45 H 4.096926 4.598183 3.802195 2.516157 3.090752 46 H 4.287249 7.307794 6.165447 2.647984 3.062753 47 H 4.443764 8.538336 6.761213 3.918481 2.517507 48 H 3.112689 7.776540 5.643799 3.745252 2.483838 36 37 38 39 40 36 H 0.000000 37 H 2.309046 0.000000 38 H 4.711331 2.465665 0.000000 39 H 6.290730 4.958757 4.299765 0.000000 40 H 4.749432 4.296628 4.958948 2.480501 0.000000 41 H 8.264759 8.876016 10.184800 7.464436 5.547145 42 H 11.073328 12.231648 13.942155 11.684059 9.575298 43 H 9.655717 11.090468 13.087803 11.585788 9.264472 44 H 5.977416 7.009618 8.969010 8.248983 6.060643 45 H 4.845505 5.471734 7.270769 6.584398 4.522213 46 H 5.799033 6.868960 8.452534 6.377537 4.030544 47 H 5.374089 6.968703 8.874151 7.547060 5.149842 48 H 6.702764 8.107392 9.926689 8.091612 5.697858 41 42 43 44 45 41 H 0.000000 42 H 4.286624 0.000000 43 H 4.956992 2.530111 0.000000 44 H 4.474492 5.955126 4.498549 0.000000 45 H 4.550936 7.166301 6.063190 1.779030 0.000000 46 H 3.526604 6.481720 6.126395 4.754462 4.375931 47 H 4.901829 6.916417 6.022815 4.919732 4.847218 48 H 3.524845 5.188875 4.623847 4.441962 4.750960 46 47 48 46 H 0.000000 47 H 1.776853 0.000000 48 H 1.775604 1.773165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361453 0.0723681 0.0649807 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9669561146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.009095 0.002378 -0.002529 Rot= 1.000000 -0.000068 -0.000087 0.000208 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 4.22D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1279 695. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1627 131. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816591 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 0.000059287 0.000112005 0.000125006 2 9 0.000022785 0.000025692 -0.000008583 3 9 -0.000023950 0.000012986 0.000027607 4 8 -0.000015950 -0.000010851 0.000104847 5 7 -0.000012476 -0.000029161 0.000013304 6 7 0.000023511 0.000062741 -0.000125180 7 7 -0.000034494 -0.000053084 0.000019324 8 7 0.000167242 0.000007811 -0.000087334 9 7 0.000041900 0.000055438 0.000147359 10 6 0.000170589 0.000019886 0.000163949 11 6 -0.000012176 0.000076918 -0.000095379 12 6 -0.000081323 0.000153661 0.000040991 13 6 0.000094335 -0.000111649 0.000065012 14 6 -0.000117938 -0.000063507 -0.000002429 15 6 0.000018661 0.000009320 -0.000045896 16 6 -0.000056079 -0.000063474 -0.000019264 17 6 -0.000074314 -0.000093854 0.000015474 18 6 -0.000046038 0.000114412 -0.000033180 19 6 -0.000071400 -0.000106355 -0.000314296 20 6 -0.000069421 0.000034866 -0.000014451 21 6 -0.000050151 0.000005577 0.000166589 22 6 -0.000139520 0.000068451 0.000056569 23 6 0.000043921 0.000047763 0.000114210 24 6 0.000069958 -0.000004286 -0.000112805 25 6 0.000156126 -0.000072022 -0.000044258 26 6 0.000002520 0.000013753 -0.000012217 27 6 -0.000025590 0.000014802 0.000004450 28 6 0.000113241 -0.000043408 -0.000095501 29 6 -0.000085163 0.000051513 0.000071796 30 6 -0.000004267 0.000023663 -0.000028716 31 6 -0.000015941 -0.000082643 -0.000056978 32 1 0.000010605 -0.000002444 0.000014950 33 1 -0.000024142 -0.000017776 0.000019510 34 1 -0.000050000 0.000031816 -0.000091113 35 1 0.000030694 -0.000091223 0.000004594 36 1 -0.000023135 -0.000025902 0.000015870 37 1 0.000010970 -0.000023721 0.000015580 38 1 -0.000038487 0.000013036 0.000009834 39 1 0.000021033 -0.000001589 -0.000038162 40 1 0.000021774 -0.000015265 0.000009158 41 1 -0.000006657 -0.000010454 0.000004573 42 1 0.000006329 0.000003563 -0.000016766 43 1 0.000002325 0.000001323 -0.000001469 44 1 -0.000013934 -0.000058322 0.000076111 45 1 -0.000038402 -0.000016552 -0.000038395 46 1 0.000002399 -0.000006291 0.000012332 47 1 0.000039945 0.000037837 -0.000004231 48 1 0.000000794 0.000005000 -0.000032395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314296 RMS 0.000068009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217900 RMS 0.000048853 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= -8.08D-06 DEPred=-9.47D-06 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 7.1352D-01 7.5970D-02 Trust test= 8.54D-01 RLast= 2.53D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00268 0.00292 0.00417 0.00735 0.00910 Eigenvalues --- 0.01098 0.01107 0.01244 0.01481 0.01568 Eigenvalues --- 0.01641 0.01701 0.01792 0.01834 0.01929 Eigenvalues --- 0.02096 0.02104 0.02151 0.02157 0.02186 Eigenvalues --- 0.02186 0.02199 0.02206 0.02209 0.02212 Eigenvalues --- 0.02216 0.02233 0.02242 0.02250 0.02257 Eigenvalues --- 0.02266 0.02269 0.02365 0.02457 0.02462 Eigenvalues --- 0.02532 0.02861 0.03237 0.04445 0.04713 Eigenvalues --- 0.04981 0.05425 0.05472 0.05606 0.05664 Eigenvalues --- 0.05864 0.07000 0.07925 0.09382 0.12676 Eigenvalues --- 0.15649 0.15955 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16016 0.16067 0.16290 0.17656 Eigenvalues --- 0.18570 0.19168 0.20628 0.21970 0.22037 Eigenvalues --- 0.22372 0.22861 0.23393 0.23542 0.23722 Eigenvalues --- 0.24083 0.24355 0.24545 0.24890 0.24992 Eigenvalues --- 0.24997 0.24999 0.25093 0.25137 0.25674 Eigenvalues --- 0.26900 0.28304 0.29017 0.29301 0.30206 Eigenvalues --- 0.30745 0.32194 0.33236 0.34499 0.34535 Eigenvalues --- 0.34567 0.34650 0.34782 0.34999 0.35257 Eigenvalues --- 0.35379 0.35492 0.35495 0.35530 0.35549 Eigenvalues --- 0.35604 0.35712 0.35784 0.36043 0.36163 Eigenvalues --- 0.37952 0.39031 0.39935 0.41901 0.42543 Eigenvalues --- 0.43136 0.43236 0.44219 0.45769 0.46695 Eigenvalues --- 0.46718 0.46866 0.46874 0.47061 0.47408 Eigenvalues --- 0.47786 0.48094 0.48610 0.49984 0.52495 Eigenvalues --- 0.52773 0.53730 0.54207 0.56294 0.59881 Eigenvalues --- 0.64286 0.65001 1.29656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-5.86130886D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23472 -0.06060 0.06291 -0.09849 -0.06208 RFO-DIIS coefs: -0.08110 0.00463 Iteration 1 RMS(Cart)= 0.00429242 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27913 0.00005 -0.00034 0.00025 -0.00008 3.27905 R2 3.24552 -0.00005 0.00020 -0.00019 0.00001 3.24553 R3 2.55898 -0.00002 0.00022 -0.00010 0.00012 2.55911 R4 2.53751 -0.00004 -0.00031 0.00003 -0.00028 2.53723 R5 2.65412 -0.00006 -0.00029 -0.00009 -0.00038 2.65374 R6 1.84029 -0.00009 0.00009 -0.00017 -0.00009 1.84021 R7 2.54736 0.00006 -0.00032 0.00037 0.00005 2.54741 R8 2.54320 0.00005 0.00028 -0.00014 0.00014 2.54334 R9 2.73743 0.00014 -0.00053 0.00049 -0.00004 2.73739 R10 2.49338 -0.00000 0.00003 0.00001 0.00004 2.49342 R11 2.56903 0.00005 -0.00015 0.00010 -0.00004 2.56899 R12 2.49372 0.00009 -0.00050 0.00049 -0.00001 2.49371 R13 2.45872 0.00001 -0.00000 0.00002 0.00002 2.45874 R14 2.61004 0.00005 -0.00018 0.00019 0.00001 2.61005 R15 2.18769 0.00010 -0.00011 0.00010 -0.00002 2.18767 R16 2.04200 0.00002 -0.00010 0.00014 0.00004 2.04204 R17 2.04383 -0.00001 0.00002 -0.00000 0.00002 2.04385 R18 2.92907 0.00014 -0.00040 0.00063 0.00023 2.92930 R19 2.06253 -0.00004 0.00024 -0.00020 0.00003 2.06257 R20 2.06272 -0.00003 0.00016 -0.00012 0.00003 2.06276 R21 2.94747 0.00003 -0.00006 0.00021 0.00015 2.94763 R22 2.87981 0.00011 -0.00022 0.00045 0.00023 2.88004 R23 2.90012 0.00000 0.00004 -0.00002 0.00002 2.90015 R24 2.84720 0.00000 -0.00016 0.00021 0.00005 2.84725 R25 2.06602 -0.00008 0.00014 -0.00022 -0.00008 2.06595 R26 2.06337 0.00001 0.00000 0.00002 0.00002 2.06339 R27 2.06397 -0.00005 0.00012 -0.00018 -0.00006 2.06391 R28 2.06410 0.00003 -0.00006 0.00012 0.00005 2.06415 R29 2.58299 0.00003 -0.00001 0.00003 0.00002 2.58301 R30 2.04045 0.00003 -0.00009 0.00012 0.00003 2.04048 R31 2.78607 -0.00001 0.00000 -0.00006 -0.00006 2.78602 R32 2.71851 -0.00010 0.00024 -0.00032 -0.00008 2.71843 R33 2.64681 0.00014 -0.00029 0.00038 0.00009 2.64690 R34 2.64557 0.00018 -0.00038 0.00049 0.00011 2.64568 R35 2.61907 -0.00008 0.00006 -0.00020 -0.00014 2.61894 R36 2.04996 -0.00001 0.00006 -0.00004 0.00002 2.04998 R37 2.64488 0.00018 -0.00031 0.00048 0.00017 2.64505 R38 2.04851 0.00002 -0.00001 0.00006 0.00004 2.04856 R39 2.64323 0.00009 -0.00022 0.00028 0.00005 2.64329 R40 2.62120 -0.00009 0.00012 -0.00023 -0.00012 2.62109 R41 2.04866 0.00003 -0.00004 0.00011 0.00006 2.04873 R42 2.04815 -0.00001 0.00001 -0.00001 0.00000 2.04815 R43 2.63465 0.00002 -0.00016 0.00012 -0.00004 2.63461 R44 2.63582 0.00002 0.00003 0.00001 0.00004 2.63586 R45 2.62002 0.00005 0.00000 0.00014 0.00014 2.62016 R46 2.04523 0.00000 0.00000 -0.00001 -0.00001 2.04522 R47 2.61825 0.00006 -0.00011 0.00015 0.00004 2.61829 R48 2.62927 -0.00004 0.00011 -0.00011 -0.00000 2.62926 R49 2.04705 0.00002 -0.00005 0.00006 0.00001 2.04706 R50 2.61660 0.00000 -0.00009 0.00002 -0.00007 2.61653 R51 2.04777 -0.00000 0.00002 -0.00001 0.00001 2.04778 A1 1.56191 0.00004 -0.00011 0.00028 0.00017 1.56207 A2 1.87088 -0.00009 0.00079 -0.00097 -0.00018 1.87070 A3 1.91409 -0.00007 0.00033 -0.00068 -0.00035 1.91373 A4 2.10927 -0.00000 0.00011 0.00032 0.00043 2.10970 A5 2.25753 0.00007 -0.00034 0.00037 0.00002 2.25755 A6 1.78965 0.00014 -0.00081 0.00143 0.00062 1.79027 A7 1.78663 0.00010 -0.00057 0.00108 0.00051 1.78713 A8 1.95532 -0.00009 0.00029 -0.00031 -0.00002 1.95530 A9 2.00753 -0.00014 0.00090 -0.00158 -0.00068 2.00686 A10 2.12382 0.00006 -0.00048 0.00078 0.00030 2.12412 A11 2.15181 0.00008 -0.00042 0.00080 0.00038 2.15218 A12 1.92684 -0.00003 0.00015 -0.00025 -0.00010 1.92674 A13 2.14320 -0.00002 0.00025 -0.00029 -0.00004 2.14316 A14 2.21312 0.00005 -0.00039 0.00053 0.00014 2.21326 A15 1.94500 0.00002 0.00025 0.00004 0.00029 1.94529 A16 1.90357 0.00003 -0.00030 0.00068 0.00038 1.90395 A17 1.85833 0.00000 -0.00018 0.00016 -0.00002 1.85831 A18 1.93087 0.00001 -0.00023 0.00023 0.00000 1.93087 A19 1.91906 -0.00005 -0.00004 -0.00042 -0.00046 1.91860 A20 1.90529 -0.00002 0.00050 -0.00070 -0.00020 1.90509 A21 1.91431 -0.00002 -0.00011 0.00003 -0.00008 1.91423 A22 1.93164 -0.00004 0.00062 -0.00050 0.00012 1.93176 A23 1.86593 0.00003 -0.00033 0.00031 -0.00001 1.86592 A24 1.92016 0.00001 0.00012 -0.00007 0.00005 1.92020 A25 1.90543 0.00003 -0.00005 0.00030 0.00025 1.90567 A26 1.92552 -0.00001 -0.00027 -0.00005 -0.00032 1.92520 A27 1.93790 -0.00003 0.00012 -0.00035 -0.00024 1.93766 A28 1.92925 -0.00013 0.00047 -0.00046 0.00002 1.92927 A29 1.88656 0.00007 -0.00040 0.00026 -0.00014 1.88643 A30 1.90982 0.00013 -0.00055 0.00076 0.00021 1.91003 A31 1.91032 -0.00004 0.00026 -0.00026 0.00000 1.91033 A32 1.88914 0.00000 0.00011 0.00004 0.00015 1.88929 A33 1.91638 -0.00000 -0.00023 -0.00003 -0.00026 1.91613 A34 1.92544 -0.00002 0.00032 -0.00022 0.00010 1.92554 A35 1.92850 0.00001 0.00002 0.00011 0.00014 1.92864 A36 1.90043 0.00001 -0.00004 0.00002 -0.00002 1.90042 A37 1.89838 0.00000 -0.00023 0.00016 -0.00007 1.89831 A38 1.89415 0.00000 0.00015 -0.00004 0.00011 1.89426 A39 1.98749 0.00002 -0.00001 -0.00008 -0.00009 1.98740 A40 2.13356 0.00010 0.00042 0.00022 0.00063 2.13419 A41 2.16186 -0.00012 -0.00042 -0.00008 -0.00050 2.16135 A42 1.92629 -0.00006 0.00019 -0.00041 -0.00021 1.92608 A43 2.11039 0.00003 -0.00010 0.00020 0.00010 2.11049 A44 2.24622 0.00004 -0.00010 0.00023 0.00013 2.24635 A45 1.99369 0.00009 -0.00036 0.00051 0.00015 1.99384 A46 2.08496 -0.00005 0.00014 -0.00025 -0.00011 2.08485 A47 2.20446 -0.00004 0.00021 -0.00026 -0.00005 2.20441 A48 2.11098 -0.00001 0.00010 -0.00012 -0.00002 2.11096 A49 2.09092 -0.00005 0.00014 -0.00021 -0.00007 2.09085 A50 2.08128 0.00006 -0.00024 0.00033 0.00009 2.08137 A51 2.10554 -0.00005 0.00016 -0.00023 -0.00007 2.10546 A52 2.09739 0.00005 -0.00026 0.00033 0.00007 2.09746 A53 2.08010 -0.00000 0.00009 -0.00009 0.00000 2.08010 A54 2.08698 -0.00003 0.00022 -0.00021 0.00002 2.08700 A55 2.10369 -0.00002 0.00022 -0.00024 -0.00001 2.10368 A56 2.09247 0.00006 -0.00044 0.00044 -0.00000 2.09247 A57 2.09042 0.00001 0.00020 -0.00010 0.00009 2.09051 A58 2.09247 -0.00010 0.00031 -0.00041 -0.00010 2.09237 A59 2.10029 0.00009 -0.00051 0.00052 0.00001 2.10030 A60 2.08770 -0.00006 0.00037 -0.00037 0.00001 2.08770 A61 2.09225 0.00006 -0.00045 0.00045 0.00000 2.09225 A62 2.10324 0.00000 0.00008 -0.00009 -0.00001 2.10323 A63 2.10453 -0.00001 -0.00001 -0.00004 -0.00005 2.10448 A64 2.08300 0.00003 -0.00020 0.00027 0.00006 2.08306 A65 2.09564 -0.00002 0.00021 -0.00023 -0.00002 2.09562 A66 2.10572 0.00002 -0.00033 0.00031 -0.00002 2.10570 A67 2.12989 0.00002 0.00012 -0.00007 0.00005 2.12994 A68 2.04710 -0.00004 0.00018 -0.00021 -0.00003 2.04707 A69 2.08792 0.00002 -0.00006 0.00013 0.00007 2.08799 A70 2.09444 -0.00002 -0.00010 -0.00009 -0.00019 2.09425 A71 2.10080 -0.00000 0.00016 -0.00004 0.00012 2.10093 A72 2.06886 0.00001 0.00009 0.00002 0.00011 2.06898 A73 2.07338 0.00003 -0.00008 0.00011 0.00003 2.07341 A74 2.14094 -0.00004 -0.00000 -0.00014 -0.00014 2.14079 A75 2.06281 0.00002 0.00000 0.00009 0.00009 2.06290 A76 2.09642 -0.00002 -0.00009 -0.00005 -0.00015 2.09627 A77 2.12396 -0.00001 0.00009 -0.00003 0.00006 2.12402 A78 2.07875 -0.00001 0.00006 -0.00008 -0.00002 2.07872 A79 2.12431 0.00000 0.00010 -0.00001 0.00009 2.12440 A80 2.08013 0.00001 -0.00016 0.00009 -0.00007 2.08006 A81 2.07916 -0.00001 0.00018 -0.00015 0.00003 2.07919 A82 2.05510 -0.00004 -0.00000 -0.00008 -0.00008 2.05502 A83 2.14887 0.00004 -0.00018 0.00021 0.00004 2.14890 A84 3.14332 -0.00022 0.00100 -0.00862 -0.00762 3.13570 A85 3.14490 -0.00015 0.00027 -0.00502 -0.00475 3.14015 D1 0.00101 -0.00007 0.00009 -0.00139 -0.00131 -0.00029 D2 3.11823 -0.00002 -0.00062 0.00093 0.00031 3.11854 D3 0.00592 0.00007 -0.00009 0.00146 0.00137 0.00729 D4 -3.11241 0.00003 0.00010 0.00068 0.00078 -3.11163 D5 1.20477 -0.00000 0.00339 -0.00013 0.00327 1.20804 D6 -0.91702 0.00002 0.00291 0.00027 0.00318 -0.91384 D7 -3.01458 0.00004 0.00309 0.00042 0.00351 -3.01107 D8 0.00664 0.00002 -0.00004 0.00014 0.00010 0.00674 D9 3.08188 0.00003 0.00124 0.00027 0.00152 3.08339 D10 -0.00837 -0.00001 0.00000 0.00003 0.00003 -0.00834 D11 3.14043 0.00000 -0.00084 0.00042 -0.00042 3.14000 D12 -3.07630 -0.00002 -0.00145 -0.00011 -0.00156 -3.07785 D13 0.07251 -0.00001 -0.00229 0.00028 -0.00201 0.07049 D14 -1.57803 0.00003 -0.00041 0.00001 -0.00040 -1.57843 D15 2.56837 -0.00002 -0.00009 -0.00077 -0.00085 2.56752 D16 0.51459 -0.00001 -0.00043 -0.00038 -0.00080 0.51379 D17 1.48274 0.00004 0.00118 0.00013 0.00131 1.48405 D18 -0.65404 -0.00002 0.00151 -0.00065 0.00086 -0.65318 D19 -2.70782 -0.00001 0.00117 -0.00026 0.00091 -2.70691 D20 -0.00299 -0.00002 0.00006 -0.00026 -0.00020 -0.00320 D21 3.13156 -0.00000 0.00010 -0.00011 -0.00001 3.13156 D22 -0.00180 0.00002 -0.00006 0.00028 0.00022 -0.00158 D23 -3.13623 -0.00000 -0.00009 0.00012 0.00002 -3.13621 D24 0.00600 -0.00000 0.00003 -0.00017 -0.00014 0.00586 D25 3.14003 -0.00001 0.00092 -0.00058 0.00034 3.14036 D26 -0.00765 0.00004 -0.00006 0.00091 0.00085 -0.00680 D27 -3.12442 -0.00001 0.00065 -0.00146 -0.00081 -3.12523 D28 0.01253 0.00001 -0.00002 0.00027 0.00025 0.01278 D29 3.14125 -0.00001 0.00002 -0.00039 -0.00037 3.14088 D30 0.93803 -0.00000 -0.00288 0.00103 -0.00184 0.93619 D31 3.06670 -0.00005 -0.00210 0.00038 -0.00171 3.06498 D32 -1.10113 -0.00004 -0.00239 0.00047 -0.00193 -1.10306 D33 3.05902 0.00006 -0.00324 0.00208 -0.00116 3.05786 D34 -1.09550 0.00001 -0.00246 0.00143 -0.00103 -1.09653 D35 1.01986 0.00002 -0.00276 0.00151 -0.00125 1.01861 D36 -1.11833 0.00001 -0.00279 0.00108 -0.00171 -1.12004 D37 1.01034 -0.00004 -0.00201 0.00043 -0.00158 1.00876 D38 3.12570 -0.00003 -0.00231 0.00051 -0.00179 3.12390 D39 -1.00636 -0.00004 0.00111 -0.00056 0.00055 -1.00581 D40 1.11662 0.00001 0.00081 -0.00014 0.00067 1.11729 D41 -3.10191 -0.00002 0.00097 -0.00020 0.00077 -3.10114 D42 -3.12471 -0.00001 0.00076 -0.00022 0.00054 -3.12417 D43 -1.00172 0.00005 0.00046 0.00019 0.00065 -1.00106 D44 1.06293 0.00002 0.00062 0.00014 0.00076 1.06369 D45 1.05520 -0.00004 0.00092 -0.00051 0.00041 1.05561 D46 -3.10500 0.00001 0.00062 -0.00010 0.00052 -3.10447 D47 -1.04035 -0.00002 0.00078 -0.00015 0.00063 -1.03972 D48 -0.02607 -0.00001 0.00169 0.00003 0.00171 -0.02436 D49 -3.13326 -0.00002 0.00247 -0.00097 0.00150 -3.13176 D50 2.04354 0.00000 0.00135 0.00040 0.00175 2.04529 D51 -1.06364 -0.00000 0.00213 -0.00060 0.00153 -1.06211 D52 -2.12755 0.00003 0.00129 0.00047 0.00176 -2.12579 D53 1.04845 0.00002 0.00207 -0.00053 0.00154 1.05000 D54 1.01020 -0.00004 -0.00172 0.00117 -0.00054 1.00966 D55 3.10483 -0.00004 -0.00171 0.00104 -0.00067 3.10416 D56 -1.08380 -0.00004 -0.00130 0.00092 -0.00038 -1.08418 D57 -1.12411 0.00006 -0.00201 0.00146 -0.00055 -1.12466 D58 0.97051 0.00005 -0.00201 0.00133 -0.00068 0.96984 D59 3.06508 0.00005 -0.00160 0.00121 -0.00039 3.06469 D60 3.09157 0.00000 -0.00197 0.00111 -0.00086 3.09072 D61 -1.09699 -0.00001 -0.00196 0.00098 -0.00098 -1.09797 D62 0.99757 -0.00001 -0.00155 0.00086 -0.00069 0.99688 D63 2.37109 -0.00003 -0.00325 -0.00346 -0.00671 2.36438 D64 -0.79734 0.00002 -0.00402 -0.00090 -0.00492 -0.80227 D65 -1.77262 -0.00007 -0.00317 -0.00369 -0.00686 -1.77948 D66 1.34213 -0.00002 -0.00394 -0.00113 -0.00507 1.33706 D67 0.30802 -0.00004 -0.00311 -0.00354 -0.00665 0.30137 D68 -2.86042 0.00001 -0.00388 -0.00098 -0.00486 -2.86528 D69 -0.01154 -0.00006 0.00009 -0.00130 -0.00122 -0.01276 D70 -3.13922 -0.00004 0.00004 -0.00059 -0.00055 -3.13977 D71 3.10448 -0.00001 -0.00013 -0.00044 -0.00057 3.10392 D72 -0.02320 0.00001 -0.00017 0.00027 0.00010 -0.02310 D73 2.85387 0.00002 0.00068 0.00066 0.00134 2.85520 D74 -0.28933 0.00002 0.00066 0.00057 0.00123 -0.28810 D75 -0.30230 -0.00000 0.00072 -0.00008 0.00064 -0.30166 D76 2.83769 -0.00001 0.00070 -0.00017 0.00053 2.83822 D77 3.12791 -0.00000 0.00002 -0.00014 -0.00012 3.12779 D78 -0.03334 0.00000 -0.00033 0.00027 -0.00006 -0.03340 D79 -0.01208 -0.00000 0.00004 -0.00005 -0.00001 -0.01210 D80 3.10985 0.00001 -0.00031 0.00036 0.00005 3.10989 D81 -3.13126 0.00000 0.00004 0.00004 0.00007 -3.13119 D82 0.00298 -0.00000 0.00014 -0.00010 0.00004 0.00302 D83 0.00875 -0.00000 0.00002 -0.00005 -0.00003 0.00872 D84 -3.14019 -0.00000 0.00012 -0.00019 -0.00006 -3.14026 D85 0.00695 -0.00000 -0.00009 0.00006 -0.00003 0.00692 D86 3.13881 0.00001 -0.00018 0.00030 0.00012 3.13894 D87 -3.11518 -0.00001 0.00027 -0.00035 -0.00009 -3.11526 D88 0.01669 -0.00000 0.00017 -0.00011 0.00006 0.01675 D89 3.13926 0.00001 0.00004 0.00031 0.00035 3.13961 D90 0.00160 0.00000 0.00008 0.00003 0.00011 0.00171 D91 0.00733 0.00000 0.00013 0.00008 0.00020 0.00754 D92 -3.13033 -0.00000 0.00017 -0.00021 -0.00004 -3.13037 D93 3.14065 -0.00001 0.00002 -0.00041 -0.00040 3.14026 D94 0.00209 -0.00001 -0.00015 -0.00011 -0.00026 0.00183 D95 -0.00487 -0.00000 -0.00003 -0.00013 -0.00016 -0.00503 D96 3.13975 0.00000 -0.00019 0.00017 -0.00002 3.13973 D97 -0.00037 0.00000 -0.00002 0.00014 0.00012 -0.00025 D98 -3.13456 0.00000 -0.00013 0.00028 0.00015 -3.13441 D99 3.13817 -0.00000 0.00014 -0.00016 -0.00002 3.13815 D100 0.00399 -0.00000 0.00004 -0.00002 0.00001 0.00400 D101 -3.10929 0.00000 0.00006 -0.00012 -0.00006 -3.10934 D102 0.02525 0.00000 -0.00020 0.00000 -0.00020 0.02505 D103 -0.00052 0.00001 -0.00068 0.00083 0.00015 -0.00037 D104 3.13402 0.00001 -0.00095 0.00095 0.00001 3.13403 D105 -0.02206 0.00002 -0.00002 0.00078 0.00076 -0.02130 D106 3.10760 -0.00001 0.00006 -0.00020 -0.00014 3.10746 D107 -3.13034 0.00001 0.00075 -0.00019 0.00055 -3.12979 D108 -0.00068 -0.00002 0.00082 -0.00117 -0.00035 -0.00103 D109 3.14106 -0.00001 0.00031 -0.00039 -0.00008 3.14098 D110 0.00142 0.00000 0.00013 0.00004 0.00017 0.00159 D111 0.00655 -0.00001 0.00057 -0.00051 0.00006 0.00661 D112 -3.13310 0.00000 0.00039 -0.00008 0.00032 -3.13278 D113 -3.14071 -0.00000 0.00015 -0.00020 -0.00005 -3.14077 D114 -0.00033 0.00000 -0.00017 0.00023 0.00006 -0.00027 D115 -0.00107 -0.00001 0.00033 -0.00064 -0.00031 -0.00138 D116 3.13931 -0.00001 0.00001 -0.00021 -0.00019 3.13912 D117 -0.00014 0.00000 -0.00021 0.00032 0.00012 -0.00002 D118 3.14043 0.00000 -0.00025 0.00027 0.00002 3.14045 D119 -3.14050 -0.00000 0.00011 -0.00012 -0.00000 -3.14050 D120 0.00007 -0.00001 0.00007 -0.00017 -0.00010 -0.00003 D121 3.13084 -0.00002 -0.00030 -0.00037 -0.00067 3.13016 D122 0.00102 0.00001 -0.00038 0.00059 0.00021 0.00123 D123 -0.00976 -0.00002 -0.00026 -0.00032 -0.00058 -0.01034 D124 -3.13958 0.00001 -0.00034 0.00064 0.00031 -3.13927 Item Value Threshold Converged? Maximum Force 0.000218 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.017959 0.000006 NO RMS Displacement 0.004293 0.000004 NO Predicted change in Energy=-2.871546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967924 7.924772 6.653265 2 9 0 -2.019412 10.804428 2.895201 3 9 0 2.335241 9.545534 -0.068924 4 8 0 1.106371 8.407650 4.426436 5 7 0 1.142340 11.158121 5.061263 6 7 0 2.181698 10.882877 5.874382 7 7 0 2.726227 12.528146 4.424930 8 7 0 -0.481100 7.358884 6.490633 9 7 0 3.710970 4.249850 12.057601 10 6 0 3.104520 11.728741 5.457378 11 6 0 1.486484 12.134942 4.201748 12 6 0 -0.082887 10.388844 5.134552 13 6 0 -0.045761 9.170698 4.176629 14 6 0 -1.330398 8.305752 4.362645 15 6 0 -1.305840 7.078468 3.441533 16 6 0 -1.461741 7.855456 5.794471 17 6 0 -2.199225 7.237318 8.026649 18 6 0 -0.876887 7.008837 7.766748 19 6 0 2.940024 4.716422 11.330868 20 6 0 0.107800 6.427380 8.697258 21 6 0 -0.145242 6.375496 10.073915 22 6 0 0.777946 5.812710 10.940900 23 6 0 1.977628 5.299341 10.434557 24 6 0 2.246645 5.354450 9.063009 25 6 0 1.314104 5.916262 8.203616 26 6 0 0.054218 9.666828 2.739065 27 6 0 1.166852 9.359853 1.957057 28 6 0 1.253846 9.854185 0.664569 29 6 0 0.272252 10.654318 0.102444 30 6 0 -0.842482 10.967181 0.874019 31 6 0 -0.929177 10.471714 2.164034 32 1 0 4.081446 11.775297 5.916886 33 1 0 0.809396 12.520624 3.451699 34 1 0 0.991559 7.990435 5.298805 35 1 0 -2.196147 8.927054 4.118386 36 1 0 -2.757366 7.023568 8.925927 37 1 0 -1.061918 6.793641 10.475975 38 1 0 0.581487 5.775639 12.006354 39 1 0 3.179017 4.956128 8.679109 40 1 0 1.512064 5.956737 7.138782 41 1 0 1.959610 8.744364 2.362080 42 1 0 0.383744 11.019982 -0.911118 43 1 0 -1.643500 11.589018 0.491969 44 1 0 -0.927130 11.038786 4.897649 45 1 0 -0.172627 10.047318 6.167421 46 1 0 -0.415147 6.480807 3.645772 47 1 0 -2.191463 6.461389 3.608043 48 1 0 -1.289476 7.386762 2.393769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828575 0.000000 3 F 8.714256 5.416074 0.000000 4 O 4.668171 4.226079 4.797204 0.000000 5 N 5.466561 3.848844 5.508382 2.823011 0.000000 6 N 5.989629 5.150825 6.093845 3.062617 1.348031 7 N 7.653750 5.275639 5.407732 4.427462 2.188741 8 N 2.555577 5.212034 7.465989 2.807290 4.371825 9 N 9.344492 12.639199 13.303741 9.072261 10.162225 10 C 7.264634 5.802912 5.991511 4.010621 2.081506 11 C 6.601304 3.970975 5.065971 3.753355 1.345875 12 C 4.086757 2.989570 5.799541 2.416794 1.448564 13 C 4.028039 2.864687 4.882048 1.404298 2.478712 14 C 2.841404 2.978508 5.883262 2.439733 3.839077 15 C 3.714024 3.832811 5.627361 2.924983 5.026000 16 C 1.735200 4.172912 7.186991 2.961695 4.269242 17 C 1.717461 6.252068 9.561775 5.025751 5.944095 18 C 2.539925 6.280433 8.840269 4.128883 5.349157 19 C 8.190075 11.524769 12.395214 8.041059 9.167066 20 C 3.984993 7.572809 9.567148 4.812331 6.055629 21 C 4.697727 8.640711 10.912338 6.131085 7.046847 22 C 6.072574 9.872980 11.729252 7.019958 7.954642 23 C 6.756444 10.155009 11.334953 6.820425 7.993454 24 C 6.293262 9.270564 10.048146 5.667456 7.135549 25 C 4.977295 7.948947 9.091164 4.529598 6.113998 26 C 5.243002 2.370328 3.619749 2.353673 2.966575 27 C 6.419517 3.622042 2.346105 2.647297 3.587543 28 C 7.576969 4.073439 1.342644 4.033095 4.587330 29 C 7.801437 3.615764 2.348338 4.943701 5.059719 30 C 6.868293 2.344533 3.606681 4.792588 4.637779 31 C 5.549469 1.354222 4.062061 3.677266 3.627157 32 H 8.066128 6.877037 6.622009 4.734296 3.122714 33 H 6.755741 3.355172 4.855322 4.237317 2.134938 34 H 4.185257 4.770934 5.747724 0.973795 3.180157 35 H 2.832989 2.247654 6.200771 3.357276 4.124581 36 H 2.453874 7.156056 10.639657 6.090120 6.872981 37 H 4.418759 8.629678 11.415275 6.625966 7.295653 38 H 6.772935 10.726906 12.771066 8.041029 8.804543 39 H 7.120517 9.730357 9.914771 5.856115 7.463349 40 H 4.917233 7.347068 8.093708 3.678095 5.613125 41 H 6.585332 4.512283 2.587035 2.258973 3.712108 42 H 8.833680 4.506627 2.586818 5.986314 6.021950 43 H 7.289881 2.555859 4.507861 5.758726 5.368894 44 H 4.116323 2.292989 6.126966 3.358577 2.079355 45 H 3.543294 3.832917 6.740414 2.712079 2.046120 46 H 4.200800 4.672336 5.545823 2.576273 5.129001 47 H 3.466664 4.404512 6.597202 3.915790 5.940150 48 H 4.609767 3.530536 4.885052 3.303640 5.220383 6 7 8 9 10 6 N 0.000000 7 N 2.259277 0.000000 8 N 4.459684 6.424589 0.000000 9 N 9.196082 11.302990 7.630903 0.000000 10 C 1.319461 1.359450 5.746297 9.993224 0.000000 11 C 2.201975 1.319615 5.649876 11.350658 2.087977 12 C 2.433056 3.601569 3.343379 10.000461 3.472622 13 C 3.282605 4.360967 2.970993 10.021851 4.255370 14 C 4.611045 5.855656 2.479153 10.053760 5.708221 15 C 5.705716 6.850082 3.171094 10.363691 6.718627 16 C 4.737754 6.422519 1.301108 8.887302 5.997225 17 C 6.092195 8.076220 2.307830 7.752674 7.409706 18 C 5.286225 7.390058 1.381178 6.860894 6.592593 19 C 8.268825 10.428841 6.489574 1.157665 9.148636 20 C 5.667551 7.894827 2.466516 5.386686 6.897940 21 C 6.585379 8.832411 3.730920 4.829467 7.780141 22 C 7.303884 9.557759 4.876549 3.506021 8.395319 23 C 7.211984 9.430358 5.083464 2.596185 8.208494 24 C 6.382403 8.555916 4.251525 3.511691 7.373473 25 C 5.553856 7.745294 2.870231 4.834780 6.673254 26 C 3.979341 4.262501 4.437052 11.382030 4.576577 27 C 4.323765 4.308147 5.222349 11.601968 4.649563 28 C 5.390850 4.843375 6.571117 12.932409 5.469001 29 C 6.083871 5.311977 7.227474 13.991704 6.152353 30 C 5.844348 5.270794 6.685563 13.817706 6.096391 31 C 4.859350 4.764719 5.348826 12.574786 5.356953 32 H 2.099348 2.151588 6.375791 9.719979 1.080601 33 H 3.230297 2.149762 6.127320 12.283582 3.149194 34 H 3.180242 4.935945 1.997006 8.189536 4.297055 35 H 5.106299 6.106685 3.320858 10.945383 6.143242 36 H 6.971409 8.979374 3.350296 7.703263 8.278357 37 H 6.958273 9.156951 4.066916 5.634969 8.179287 38 H 8.139143 10.376621 5.836004 3.482000 9.202946 39 H 6.632306 8.697040 4.894805 3.492279 7.500225 40 H 5.129714 7.212670 2.521669 5.651852 6.219249 41 H 4.118109 4.377220 4.992151 10.829176 4.449516 42 H 7.021000 6.019567 8.302861 15.003093 6.961516 43 H 6.640869 5.953542 7.431633 14.707059 6.871572 44 H 3.262381 3.973497 4.034627 10.902593 4.128382 45 H 2.515329 4.194537 2.725306 9.131658 3.751138 46 H 5.575709 6.858982 2.978020 9.631245 6.573491 47 H 6.618941 7.852167 3.469894 10.541568 7.694964 48 H 6.032125 6.832666 4.175948 11.324060 6.895338 11 12 13 14 15 11 C 0.000000 12 C 2.526243 0.000000 13 C 3.336937 1.550121 0.000000 14 C 4.756407 2.547822 1.559816 0.000000 15 C 5.826056 3.914143 2.550606 1.534691 0.000000 16 C 5.435328 2.958849 2.520372 1.506699 2.482807 17 C 7.225028 4.772340 4.816432 3.914247 4.674040 18 C 6.676204 4.356988 4.272396 3.670910 4.346991 19 C 10.390937 8.927973 8.940840 8.926137 9.265432 20 C 7.395042 5.331270 5.290128 4.938174 5.481326 21 C 8.385469 6.364602 6.526946 6.144029 6.769759 22 C 9.267622 7.442830 7.596705 7.343964 7.885734 23 C 9.263615 7.631436 7.631721 7.539871 7.927726 24 C 8.377635 6.797398 6.610263 6.602942 6.869744 25 C 7.397070 5.601315 5.353243 5.239858 5.558081 26 C 3.206620 2.505686 1.524051 2.530949 3.007129 27 C 3.583563 3.566111 2.536279 3.624119 3.677308 28 C 4.215164 4.696112 3.806665 4.769878 4.687017 29 C 4.524478 5.051604 4.347556 5.121871 5.140681 30 C 4.226290 4.366189 3.843092 4.414950 4.682833 31 C 3.571277 3.089830 2.554136 3.112276 3.645271 32 H 3.131273 4.458247 5.181338 6.613733 7.563757 33 H 1.081560 2.858784 3.532538 4.813906 5.838783 34 H 4.315718 2.633207 1.930888 2.523351 3.091793 35 H 4.884594 2.763203 2.164929 1.093252 2.160566 36 H 8.151949 5.731705 5.875270 4.950129 5.673493 37 H 8.624951 6.512664 6.809165 6.303282 7.044430 38 H 10.107999 8.303296 8.557129 8.275450 8.866540 39 H 8.628255 7.260737 6.959462 7.084254 7.214601 40 H 6.840836 5.119021 4.640119 4.615669 4.782103 41 H 3.886418 3.816112 2.737857 3.875409 3.821465 42 H 5.347950 6.096409 5.430423 6.173970 6.110303 43 H 4.884392 5.042767 4.688044 5.085273 5.399907 44 H 2.740688 1.091464 2.187792 2.813952 4.236485 45 H 3.312807 1.091564 2.178947 2.762372 4.186729 46 H 5.991206 4.195190 2.766544 2.163797 1.091900 47 H 6.787413 4.711818 3.502525 2.170836 1.092172 48 H 5.789642 4.240312 2.812089 2.173175 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.430760 0.000000 18 C 2.224566 1.366869 0.000000 19 C 7.738266 6.609438 5.703238 0.000000 20 C 3.595696 2.535366 1.474296 4.229039 0.000000 21 C 4.715622 3.025374 2.501888 3.721736 1.400680 22 C 5.972833 4.402944 3.774179 2.455301 2.420918 23 C 6.316121 5.196141 4.264720 1.438532 2.790509 24 C 5.539900 4.938117 3.764803 2.455817 2.420663 25 C 4.155691 3.757658 2.486969 3.723296 1.400034 26 C 3.861956 6.240117 5.762766 10.327317 6.782106 27 C 4.888605 7.257794 6.592166 10.610086 7.426392 28 C 6.138829 8.542360 7.942102 11.958668 8.807980 29 C 6.575677 8.976475 8.564555 12.978949 9.579399 30 C 5.854671 8.180021 7.948547 12.756373 9.094829 31 C 4.506496 6.815027 6.586703 11.494562 7.753385 32 H 6.790218 8.030640 7.122232 8.968933 7.219456 33 H 5.693017 7.608895 7.200208 11.292761 8.070672 34 H 2.506508 4.264905 3.247363 7.134526 3.843651 35 H 2.120598 4.257903 4.327881 9.804569 5.702860 36 H 3.489513 1.079774 2.209098 6.600524 2.935456 37 H 4.817031 2.736699 2.724052 4.589250 2.160144 38 H 6.862063 5.070200 4.649935 2.672250 3.405769 39 H 6.185779 5.878352 4.636417 2.673276 3.405478 40 H 3.775688 4.025153 2.684835 4.599025 2.149956 41 H 4.927181 7.187102 6.345724 9.880521 6.995149 42 H 7.641005 10.043104 9.642812 14.004844 10.653123 43 H 6.487607 8.718802 8.630652 13.628022 9.850701 44 H 3.350177 5.085275 4.947195 9.813943 6.064089 45 H 2.570051 3.931911 3.505167 8.047871 4.425230 46 H 2.757159 4.790336 4.180247 8.569185 5.078764 47 H 2.693768 4.486224 4.395753 9.434993 5.584611 48 H 3.437168 5.707828 5.402033 10.241637 6.527386 21 22 23 24 25 21 C 0.000000 22 C 1.385881 0.000000 23 C 2.407228 1.399702 0.000000 24 C 2.790266 2.427664 1.398768 0.000000 25 C 2.416320 2.791220 2.407894 1.387019 0.000000 26 C 8.041932 9.091100 9.055112 7.962136 6.746508 27 C 8.747077 9.666587 9.434677 8.228229 7.134389 28 C 10.128895 11.052736 10.803848 9.579513 8.505769 29 C 10.858769 11.881457 11.761660 10.596157 9.442649 30 C 10.305718 11.425255 11.466531 10.397357 9.158911 31 C 8.942023 10.082359 10.178630 9.157953 7.890565 32 H 8.018955 8.467956 8.171500 7.381860 6.871362 33 H 9.084475 10.054115 10.112962 9.214474 8.151874 34 H 5.167400 6.051558 5.881349 4.763706 3.583875 35 H 6.795954 8.067903 8.394922 7.546602 6.170562 36 H 2.925930 4.245553 5.260141 5.276824 4.280739 37 H 1.084801 2.136230 3.387253 3.874833 3.402777 38 H 2.149950 1.084050 2.155601 3.407849 3.875219 39 H 3.874375 3.408015 2.154699 1.084139 2.150779 40 H 3.396619 3.875019 3.392794 2.145928 1.083834 41 H 8.337526 9.142597 8.776868 7.515076 6.522146 42 H 11.938259 12.951502 12.805879 11.621181 10.487702 43 H 11.010871 12.182335 12.309657 11.290075 10.019834 44 H 7.010803 8.169458 8.487414 7.728826 6.495598 45 H 5.361317 6.451480 6.736121 6.021654 4.839637 46 H 6.434669 7.422177 7.294439 6.140055 4.907440 47 H 6.782470 7.937819 8.082882 7.118903 5.805640 48 H 7.830490 8.933382 8.926677 7.817493 6.534166 26 27 28 29 30 26 C 0.000000 27 C 1.394175 0.000000 28 C 2.403694 1.386527 0.000000 29 C 2.823906 2.432188 1.385541 0.000000 30 C 2.444052 2.791756 2.382692 1.391346 0.000000 31 C 1.394837 2.381683 2.719436 2.393101 1.384610 32 H 5.546418 5.478090 6.266803 7.040900 7.094267 33 H 3.036823 3.514570 3.882721 3.871579 3.433121 34 H 3.200182 3.615704 5.001850 5.883523 5.639456 35 H 2.741155 4.020997 4.968992 5.020381 4.064535 36 H 7.291714 8.332039 9.610008 10.010734 9.167993 37 H 8.328310 9.171959 10.535340 11.148766 10.472066 38 H 10.064890 10.685393 12.071566 12.868575 12.365626 39 H 8.199950 8.284176 9.588018 10.699431 10.640707 40 H 5.936969 6.208916 7.561231 8.550699 8.360365 41 H 2.150250 1.082282 2.147405 3.406032 3.873882 42 H 3.906847 3.405248 2.144516 1.083258 2.166364 43 H 3.409765 3.874756 3.381427 2.166910 1.083638 44 H 2.739488 3.981288 4.907026 4.957854 4.025157 45 H 3.456856 4.471462 5.688014 6.111490 5.414329 46 H 3.345617 3.693695 4.801332 5.517779 5.290821 47 H 4.009120 4.733405 5.660853 5.994978 5.440294 48 H 2.668978 3.180779 3.942943 4.285568 3.915208 31 32 33 34 35 31 C 0.000000 32 H 6.394495 0.000000 33 H 2.979723 4.164008 0.000000 34 H 4.435399 4.924897 4.895671 0.000000 35 H 2.794759 7.124273 4.731966 3.525920 0.000000 36 H 7.807380 8.854524 8.538536 5.305213 5.201027 37 H 9.090336 8.488603 9.254221 5.696681 6.801240 38 H 11.009382 9.237275 10.896279 7.075641 8.936818 39 H 9.473391 7.412511 9.495394 5.041671 8.090787 40 H 7.147922 6.476912 7.561278 2.791482 5.629956 41 H 3.371654 5.130827 4.095167 3.182749 4.515341 42 H 3.388351 7.801611 4.633279 6.936190 6.027611 43 H 2.134110 7.889197 3.955324 6.557362 4.532369 44 H 2.791814 5.164022 2.702247 3.624187 2.584001 45 H 4.096289 4.598458 3.802205 2.518052 3.090011 46 H 4.288020 7.308142 6.165757 2.643921 3.062589 47 H 4.445361 8.539189 6.763425 3.915135 2.517931 48 H 3.114406 7.779357 5.646328 3.742563 2.483718 36 37 38 39 40 36 H 0.000000 37 H 2.308692 0.000000 38 H 4.711082 2.465597 0.000000 39 H 6.290935 4.958902 4.299921 0.000000 40 H 4.749741 4.296818 4.959035 2.480435 0.000000 41 H 8.264085 8.875261 10.184527 7.466093 5.548698 42 H 11.072730 12.231835 13.942859 11.685731 9.576557 43 H 9.654826 11.091179 13.089194 11.587974 9.266083 44 H 5.974844 7.011216 8.972755 8.255822 6.066264 45 H 4.840795 5.471827 7.273862 6.592594 4.529302 46 H 5.801777 6.867886 8.449253 6.370019 4.023669 47 H 5.377378 6.968125 8.870803 7.538141 5.141683 48 H 6.704901 8.107134 9.924616 8.085846 5.692868 41 42 43 44 45 41 H 0.000000 42 H 4.286678 0.000000 43 H 4.956992 2.530252 0.000000 44 H 4.475125 5.954873 4.497327 0.000000 45 H 4.552444 7.166682 6.062265 1.778934 0.000000 46 H 3.522929 6.481326 6.127735 4.754418 4.374646 47 H 4.898551 6.916305 6.025176 4.920790 4.846132 48 H 3.521456 5.188664 4.626136 4.442745 4.750406 46 47 48 46 H 0.000000 47 H 1.776822 0.000000 48 H 1.775589 1.773233 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361558 0.0723109 0.0649894 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7301952590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.007640 0.001543 -0.000310 Rot= 1.000000 -0.000022 -0.000083 0.000177 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1277 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3108. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1153. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816628 A.U. after 9 cycles NFock= 9 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 -0.000023104 0.000015635 0.000045981 2 9 0.000028100 -0.000048579 -0.000040879 3 9 0.000065851 -0.000018565 -0.000026677 4 8 0.000015634 -0.000086838 0.000157975 5 7 0.000192319 0.000117856 -0.000031262 6 7 -0.000032410 -0.000102843 0.000084359 7 7 0.000037213 0.000102952 -0.000096583 8 7 0.000167509 0.000001469 -0.000092060 9 7 0.000166912 -0.000174006 -0.000090353 10 6 -0.000160865 -0.000049453 0.000010334 11 6 0.000032039 -0.000000419 -0.000054667 12 6 -0.000103657 0.000011727 0.000074649 13 6 0.000025965 0.000042406 -0.000036823 14 6 -0.000146793 -0.000054196 -0.000024370 15 6 0.000055950 0.000009345 -0.000024675 16 6 -0.000010394 0.000029684 0.000019307 17 6 -0.000033764 0.000023399 -0.000011951 18 6 -0.000025851 0.000024401 -0.000057961 19 6 -0.000318828 0.000336155 0.000231756 20 6 -0.000035749 0.000003261 -0.000022011 21 6 -0.000036232 0.000031992 0.000090862 22 6 -0.000038556 -0.000012109 0.000142219 23 6 0.000139681 -0.000135603 -0.000205756 24 6 0.000051639 -0.000023405 -0.000062336 25 6 0.000091581 -0.000021437 -0.000057543 26 6 -0.000008228 0.000052036 0.000040165 27 6 -0.000006605 0.000021964 -0.000033936 28 6 -0.000003622 -0.000003271 0.000024249 29 6 -0.000073659 0.000017020 0.000044260 30 6 -0.000005180 0.000023105 -0.000044713 31 6 -0.000010074 -0.000015295 0.000020090 32 1 -0.000017338 -0.000006373 0.000000971 33 1 -0.000016733 0.000000285 0.000032814 34 1 0.000011034 -0.000000028 -0.000032035 35 1 -0.000000854 -0.000061349 0.000008388 36 1 -0.000012297 -0.000004817 0.000008353 37 1 0.000019449 -0.000025319 0.000009968 38 1 -0.000027342 0.000005749 -0.000003650 39 1 -0.000002397 0.000002332 -0.000030369 40 1 0.000005720 -0.000003126 0.000011916 41 1 0.000003778 -0.000016199 -0.000012315 42 1 -0.000002433 0.000008234 -0.000014314 43 1 0.000012288 0.000001192 -0.000006431 44 1 0.000041436 -0.000042937 0.000082628 45 1 -0.000016948 0.000000507 -0.000024446 46 1 -0.000011268 -0.000022481 0.000001569 47 1 0.000021726 0.000035561 -0.000001035 48 1 -0.000004639 0.000010380 -0.000003665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336155 RMS 0.000073334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448046 RMS 0.000050755 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= -3.76D-07 DEPred=-2.87D-06 R= 1.31D-01 Trust test= 1.31D-01 RLast= 2.01D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00271 0.00323 0.00745 0.00948 Eigenvalues --- 0.01094 0.01106 0.01259 0.01499 0.01563 Eigenvalues --- 0.01692 0.01716 0.01792 0.01859 0.02094 Eigenvalues --- 0.02103 0.02151 0.02156 0.02181 0.02186 Eigenvalues --- 0.02187 0.02204 0.02208 0.02210 0.02214 Eigenvalues --- 0.02216 0.02233 0.02240 0.02248 0.02265 Eigenvalues --- 0.02269 0.02303 0.02376 0.02460 0.02526 Eigenvalues --- 0.02596 0.03192 0.04389 0.04611 0.04976 Eigenvalues --- 0.05357 0.05461 0.05602 0.05667 0.05853 Eigenvalues --- 0.06682 0.06968 0.07895 0.09412 0.12694 Eigenvalues --- 0.15586 0.15961 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16030 0.16087 0.16291 0.17755 Eigenvalues --- 0.18514 0.19224 0.20639 0.21999 0.22299 Eigenvalues --- 0.22420 0.22889 0.23378 0.23533 0.23697 Eigenvalues --- 0.24181 0.24501 0.24624 0.24838 0.24993 Eigenvalues --- 0.24998 0.25039 0.25125 0.25572 0.25885 Eigenvalues --- 0.26741 0.28281 0.29024 0.29286 0.30528 Eigenvalues --- 0.30850 0.33023 0.33441 0.34508 0.34544 Eigenvalues --- 0.34557 0.34647 0.34811 0.35019 0.35314 Eigenvalues --- 0.35391 0.35483 0.35493 0.35532 0.35549 Eigenvalues --- 0.35604 0.35733 0.35804 0.36056 0.36269 Eigenvalues --- 0.38522 0.39257 0.40053 0.41931 0.42543 Eigenvalues --- 0.43031 0.43275 0.44422 0.45794 0.46685 Eigenvalues --- 0.46754 0.46852 0.47016 0.47102 0.47447 Eigenvalues --- 0.47837 0.48084 0.48749 0.50151 0.52579 Eigenvalues --- 0.52942 0.53833 0.54299 0.56292 0.59907 Eigenvalues --- 0.64416 0.65354 1.29965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.97436906D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80940 0.51997 -0.19537 -0.08187 -0.00751 RFO-DIIS coefs: -0.01284 -0.03738 0.00560 Iteration 1 RMS(Cart)= 0.00227406 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000364 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 3.27905 0.00003 -0.00018 0.00015 -0.00003 3.27903 R2 3.24553 -0.00004 0.00010 -0.00013 -0.00004 3.24549 R3 2.55911 -0.00006 0.00010 -0.00010 0.00000 2.55911 R4 2.53723 0.00007 -0.00013 0.00011 -0.00003 2.53720 R5 2.65374 0.00009 -0.00014 0.00011 -0.00004 2.65370 R6 1.84021 -0.00003 0.00006 -0.00008 -0.00003 1.84018 R7 2.54741 -0.00008 -0.00008 0.00004 -0.00005 2.54736 R8 2.54334 0.00003 0.00007 -0.00001 0.00006 2.54339 R9 2.73739 0.00008 -0.00025 0.00032 0.00007 2.73746 R10 2.49342 -0.00003 0.00003 -0.00003 -0.00000 2.49342 R11 2.56899 0.00009 -0.00009 0.00013 0.00004 2.56903 R12 2.49371 -0.00003 -0.00015 0.00013 -0.00002 2.49370 R13 2.45874 0.00002 0.00000 0.00002 0.00003 2.45877 R14 2.61005 0.00001 -0.00007 0.00008 0.00001 2.61006 R15 2.18767 0.00012 -0.00006 0.00008 0.00003 2.18770 R16 2.04204 -0.00001 -0.00002 0.00002 -0.00000 2.04204 R17 2.04385 -0.00001 0.00002 -0.00003 -0.00001 2.04384 R18 2.92930 0.00006 -0.00018 0.00031 0.00013 2.92943 R19 2.06257 -0.00008 0.00010 -0.00016 -0.00006 2.06251 R20 2.06276 -0.00002 0.00007 -0.00008 -0.00001 2.06275 R21 2.94763 0.00000 -0.00001 0.00006 0.00005 2.94768 R22 2.88004 0.00006 -0.00010 0.00023 0.00012 2.88016 R23 2.90015 -0.00001 0.00001 -0.00002 -0.00001 2.90014 R24 2.84725 -0.00009 -0.00001 -0.00007 -0.00008 2.84717 R25 2.06595 -0.00003 0.00010 -0.00016 -0.00006 2.06589 R26 2.06339 0.00000 0.00000 0.00001 0.00001 2.06340 R27 2.06391 -0.00004 0.00006 -0.00011 -0.00005 2.06385 R28 2.06415 0.00001 -0.00003 0.00005 0.00002 2.06417 R29 2.58301 0.00005 -0.00002 0.00006 0.00004 2.58305 R30 2.04048 0.00001 -0.00004 0.00006 0.00002 2.04050 R31 2.78602 0.00002 -0.00001 0.00001 0.00000 2.78602 R32 2.71843 -0.00008 0.00012 -0.00021 -0.00009 2.71834 R33 2.64690 0.00011 -0.00014 0.00025 0.00011 2.64701 R34 2.64568 0.00011 -0.00018 0.00029 0.00011 2.64579 R35 2.61894 -0.00002 0.00002 -0.00007 -0.00005 2.61888 R36 2.04998 -0.00002 0.00003 -0.00005 -0.00002 2.04996 R37 2.64505 0.00008 -0.00015 0.00026 0.00011 2.64517 R38 2.04856 0.00000 -0.00000 0.00002 0.00001 2.04857 R39 2.64329 0.00008 -0.00010 0.00018 0.00007 2.64336 R40 2.62109 -0.00002 0.00005 -0.00010 -0.00005 2.62104 R41 2.04873 0.00001 -0.00002 0.00004 0.00002 2.04875 R42 2.04815 -0.00001 0.00001 -0.00002 -0.00001 2.04814 R43 2.63461 0.00004 -0.00007 0.00008 0.00001 2.63462 R44 2.63586 -0.00000 0.00000 0.00001 0.00001 2.63587 R45 2.62016 0.00000 0.00000 0.00004 0.00004 2.62020 R46 2.04522 0.00001 -0.00001 0.00001 0.00000 2.04522 R47 2.61829 0.00005 -0.00006 0.00009 0.00004 2.61833 R48 2.62926 -0.00004 0.00006 -0.00008 -0.00003 2.62924 R49 2.04706 0.00002 -0.00003 0.00004 0.00002 2.04708 R50 2.61653 0.00003 -0.00005 0.00004 -0.00000 2.61653 R51 2.04778 -0.00001 0.00001 -0.00001 -0.00000 2.04778 A1 1.56207 -0.00004 -0.00000 0.00000 -0.00000 1.56207 A2 1.87070 0.00002 0.00027 -0.00027 0.00000 1.87070 A3 1.91373 0.00010 0.00002 0.00001 0.00004 1.91377 A4 2.10970 -0.00012 0.00022 -0.00022 0.00000 2.10970 A5 2.25755 0.00002 -0.00019 0.00018 -0.00001 2.25754 A6 1.79027 -0.00011 -0.00012 0.00011 -0.00002 1.79026 A7 1.78713 -0.00010 -0.00008 0.00008 0.00000 1.78714 A8 1.95530 -0.00010 0.00018 -0.00032 -0.00014 1.95516 A9 2.00686 0.00012 0.00014 -0.00013 0.00001 2.00687 A10 2.12412 -0.00007 -0.00007 0.00003 -0.00004 2.12408 A11 2.15218 -0.00005 -0.00007 0.00010 0.00003 2.15222 A12 1.92674 -0.00001 0.00004 -0.00008 -0.00003 1.92671 A13 2.14316 -0.00002 0.00010 -0.00013 -0.00004 2.14312 A14 2.21326 0.00002 -0.00013 0.00020 0.00007 2.21333 A15 1.94529 -0.00010 0.00007 -0.00008 -0.00002 1.94528 A16 1.90395 0.00003 -0.00024 0.00041 0.00017 1.90412 A17 1.85831 0.00004 -0.00000 0.00004 0.00004 1.85835 A18 1.93087 0.00006 -0.00015 0.00033 0.00018 1.93106 A19 1.91860 0.00001 0.00009 -0.00031 -0.00022 1.91838 A20 1.90509 -0.00004 0.00024 -0.00041 -0.00016 1.90493 A21 1.91423 -0.00004 -0.00000 -0.00018 -0.00019 1.91404 A22 1.93176 -0.00004 0.00043 -0.00054 -0.00011 1.93165 A23 1.86592 0.00005 -0.00015 0.00032 0.00017 1.86609 A24 1.92020 0.00002 0.00007 -0.00009 -0.00003 1.92018 A25 1.90567 0.00001 -0.00007 0.00029 0.00022 1.90590 A26 1.92520 -0.00002 -0.00029 0.00022 -0.00007 1.92513 A27 1.93766 0.00002 0.00006 -0.00014 -0.00009 1.93757 A28 1.92927 -0.00018 0.00051 -0.00098 -0.00048 1.92880 A29 1.88643 0.00007 -0.00036 0.00053 0.00017 1.88660 A30 1.91003 0.00012 -0.00029 0.00050 0.00021 1.91024 A31 1.91033 -0.00005 0.00006 -0.00001 0.00004 1.91037 A32 1.88929 0.00003 0.00002 0.00012 0.00015 1.88943 A33 1.91613 0.00004 -0.00013 0.00015 0.00002 1.91615 A34 1.92554 -0.00003 0.00016 -0.00023 -0.00007 1.92547 A35 1.92864 -0.00001 0.00001 0.00001 0.00003 1.92867 A36 1.90042 -0.00000 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2.08694 A55 2.10368 -0.00001 0.00011 -0.00014 -0.00004 2.10364 A56 2.09247 0.00005 -0.00021 0.00031 0.00010 2.09257 A57 2.09051 -0.00013 0.00007 -0.00021 -0.00014 2.09037 A58 2.09237 0.00005 0.00017 -0.00015 0.00002 2.09239 A59 2.10030 0.00008 -0.00024 0.00036 0.00012 2.10041 A60 2.08770 -0.00004 0.00018 -0.00025 -0.00007 2.08764 A61 2.09225 0.00005 -0.00021 0.00031 0.00010 2.09235 A62 2.10323 -0.00001 0.00003 -0.00007 -0.00004 2.10319 A63 2.10448 -0.00001 -0.00001 -0.00001 -0.00003 2.10446 A64 2.08306 0.00001 -0.00008 0.00013 0.00005 2.08311 A65 2.09562 -0.00000 0.00009 -0.00011 -0.00002 2.09560 A66 2.10570 0.00004 -0.00009 0.00014 0.00004 2.10574 A67 2.12994 -0.00001 0.00000 0.00002 0.00002 2.12996 A68 2.04707 -0.00004 0.00009 -0.00014 -0.00005 2.04702 A69 2.08799 0.00002 -0.00004 0.00008 0.00004 2.08803 A70 2.09425 0.00000 -0.00004 0.00000 -0.00004 2.09421 A71 2.10093 -0.00002 0.00008 -0.00008 -0.00000 2.10092 A72 2.06898 -0.00001 0.00004 -0.00003 0.00001 2.06899 A73 2.07341 0.00003 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D7 -3.01107 0.00002 0.00153 0.00032 0.00184 -3.00923 D8 0.00674 0.00001 -0.00034 0.00050 0.00016 0.00689 D9 3.08339 0.00000 0.00037 0.00022 0.00060 3.08399 D10 -0.00834 -0.00000 0.00022 -0.00027 -0.00006 -0.00840 D11 3.14000 0.00001 -0.00030 0.00028 -0.00002 3.13999 D12 -3.07785 0.00001 -0.00061 0.00006 -0.00055 -3.07840 D13 0.07049 0.00002 -0.00112 0.00062 -0.00051 0.06999 D14 -1.57843 0.00001 -0.00045 0.00044 -0.00001 -1.57844 D15 2.56752 -0.00001 -0.00014 -0.00021 -0.00034 2.56718 D16 0.51379 -0.00001 -0.00030 0.00004 -0.00026 0.51353 D17 1.48405 0.00001 0.00045 0.00008 0.00053 1.48458 D18 -0.65318 -0.00002 0.00075 -0.00056 0.00019 -0.65299 D19 -2.70691 -0.00001 0.00059 -0.00032 0.00027 -2.70664 D20 -0.00320 -0.00001 0.00037 -0.00059 -0.00021 -0.00341 D21 3.13156 0.00000 0.00006 -0.00003 0.00003 3.13158 D22 -0.00158 0.00000 -0.00025 0.00043 0.00018 -0.00140 D23 -3.13621 -0.00000 0.00007 -0.00013 -0.00006 -3.13627 D24 0.00586 -0.00000 0.00001 -0.00008 -0.00007 0.00580 D25 3.14036 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-0.00010 0.00019 0.00009 -1.00097 D44 1.06369 0.00001 0.00001 0.00009 0.00010 1.06379 D45 1.05561 -0.00002 0.00011 -0.00012 -0.00001 1.05559 D46 -3.10447 0.00002 0.00012 -0.00025 -0.00013 -3.10460 D47 -1.03972 -0.00001 0.00023 -0.00035 -0.00012 -1.03984 D48 -0.02436 -0.00001 -0.00023 -0.00027 -0.00050 -0.02486 D49 -3.13176 -0.00003 -0.00012 -0.00085 -0.00097 -3.13272 D50 2.04529 -0.00002 -0.00036 -0.00015 -0.00051 2.04478 D51 -1.06211 -0.00004 -0.00024 -0.00073 -0.00097 -1.06308 D52 -2.12579 0.00001 -0.00050 0.00006 -0.00044 -2.12623 D53 1.05000 -0.00001 -0.00038 -0.00051 -0.00090 1.04910 D54 1.00966 -0.00006 -0.00072 0.00078 0.00006 1.00972 D55 3.10416 -0.00006 -0.00072 0.00071 -0.00001 3.10415 D56 -1.08418 -0.00007 -0.00051 0.00050 -0.00001 -1.08419 D57 -1.12466 0.00008 -0.00120 0.00177 0.00057 -1.12409 D58 0.96984 0.00008 -0.00119 0.00170 0.00051 0.97034 D59 3.06469 0.00006 -0.00099 0.00149 0.00050 3.06519 D60 3.09072 0.00001 -0.00109 0.00133 0.00024 3.09096 D61 -1.09797 0.00001 -0.00109 0.00126 0.00018 -1.09780 D62 0.99688 -0.00001 -0.00088 0.00105 0.00017 0.99705 D63 2.36438 -0.00002 -0.00134 -0.00165 -0.00299 2.36139 D64 -0.80227 0.00001 -0.00264 0.00108 -0.00156 -0.80383 D65 -1.77948 -0.00004 -0.00113 -0.00213 -0.00327 -1.78274 D66 1.33706 -0.00001 -0.00243 0.00059 -0.00184 1.33522 D67 0.30137 -0.00002 -0.00122 -0.00179 -0.00301 0.29836 D68 -2.86528 0.00001 -0.00251 0.00093 -0.00158 -2.86686 D69 -0.01276 0.00000 0.00091 -0.00142 -0.00051 -0.01327 D70 -3.13977 0.00000 0.00059 -0.00089 -0.00030 -3.14007 D71 3.10392 0.00000 0.00010 -0.00025 -0.00015 3.10376 D72 -0.02310 -0.00000 -0.00022 0.00028 0.00005 -0.02304 D73 2.85520 0.00000 0.00013 0.00046 0.00059 2.85580 D74 -0.28810 0.00000 0.00012 0.00047 0.00059 -0.28751 D75 -0.30166 0.00000 0.00047 -0.00009 0.00038 -0.30128 D76 2.83822 0.00001 0.00046 -0.00008 0.00038 2.83860 D77 3.12779 0.00000 -0.00000 -0.00001 -0.00002 3.12777 D78 -0.03340 0.00001 -0.00017 0.00027 0.00010 -0.03331 D79 -0.01210 -0.00000 0.00000 -0.00002 -0.00002 -0.01211 D80 3.10989 0.00000 -0.00016 0.00026 0.00010 3.10999 D81 -3.13119 -0.00000 0.00003 -0.00004 -0.00001 -3.13120 D82 0.00302 -0.00000 0.00006 -0.00008 -0.00003 0.00299 D83 0.00872 0.00000 0.00002 -0.00003 -0.00001 0.00871 D84 -3.14026 -0.00000 0.00005 -0.00008 -0.00003 -3.14029 D85 0.00692 0.00000 -0.00002 0.00007 0.00005 0.00697 D86 3.13894 0.00000 -0.00009 0.00015 0.00007 3.13900 D87 -3.11526 -0.00000 0.00015 -0.00021 -0.00007 -3.11533 D88 0.01675 -0.00000 0.00008 -0.00013 -0.00005 0.01670 D89 3.13961 -0.00001 -0.00006 0.00000 -0.00005 3.13956 D90 0.00171 -0.00001 0.00001 -0.00007 -0.00005 0.00165 D91 0.00754 -0.00001 0.00001 -0.00008 -0.00007 0.00747 D92 -3.13037 -0.00000 0.00008 -0.00015 -0.00007 -3.13044 D93 3.14026 0.00001 0.00008 -0.00005 0.00002 3.14028 D94 0.00183 0.00001 -0.00001 0.00004 0.00003 0.00186 D95 -0.00503 0.00001 0.00001 0.00002 0.00003 -0.00500 D96 3.13973 0.00000 -0.00008 0.00011 0.00003 3.13976 D97 -0.00025 -0.00000 -0.00003 0.00003 0.00001 -0.00025 D98 -3.13441 -0.00000 -0.00006 0.00008 0.00002 -3.13438 D99 3.13815 0.00000 0.00006 -0.00006 -0.00000 3.13815 D100 0.00400 0.00000 0.00003 -0.00002 0.00002 0.00402 D101 -3.10934 -0.00000 -0.00009 -0.00007 -0.00016 -3.10950 D102 0.02505 -0.00000 -0.00025 0.00012 -0.00013 0.02492 D103 -0.00037 0.00001 -0.00020 0.00048 0.00028 -0.00008 D104 3.13403 0.00002 -0.00036 0.00067 0.00031 3.13434 D105 -0.02130 -0.00001 -0.00020 0.00037 0.00017 -0.02113 D106 3.10746 0.00001 0.00017 -0.00006 0.00011 3.10757 D107 -3.12979 -0.00003 -0.00009 -0.00019 -0.00028 -3.13007 D108 -0.00103 -0.00001 0.00029 -0.00063 -0.00034 -0.00137 D109 3.14098 -0.00000 0.00008 -0.00016 -0.00008 3.14090 D110 0.00159 -0.00001 0.00001 -0.00006 -0.00005 0.00153 D111 0.00661 -0.00001 0.00025 -0.00036 -0.00011 0.00651 D112 -3.13278 -0.00001 0.00018 -0.00026 -0.00008 -3.13286 D113 -3.14077 -0.00001 0.00003 -0.00014 -0.00011 -3.14088 D114 -0.00027 0.00000 -0.00003 0.00004 0.00001 -0.00026 D115 -0.00138 -0.00000 0.00010 -0.00024 -0.00014 -0.00152 D116 3.13912 0.00000 0.00004 -0.00006 -0.00002 3.13910 D117 -0.00002 0.00000 -0.00002 0.00012 0.00009 0.00007 D118 3.14045 0.00001 0.00004 0.00009 0.00012 3.14057 D119 -3.14050 -0.00000 0.00004 -0.00008 -0.00004 -3.14053 D120 -0.00003 0.00000 0.00010 -0.00010 -0.00001 -0.00003 D121 3.13016 0.00002 0.00019 -0.00010 0.00009 3.13026 D122 0.00123 0.00000 -0.00018 0.00033 0.00015 0.00139 D123 -0.01034 0.00002 0.00014 -0.00007 0.00007 -0.01027 D124 -3.13927 0.00000 -0.00023 0.00036 0.00012 -3.13914 Item Value Threshold Converged? Maximum Force 0.000448 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.014572 0.000006 NO RMS Displacement 0.002274 0.000004 NO Predicted change in Energy=-2.311240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967152 7.929258 6.654895 2 9 0 -2.020401 10.801938 2.892994 3 9 0 2.337547 9.545374 -0.067266 4 8 0 1.105977 8.408198 4.427952 5 7 0 1.141139 11.158804 5.061896 6 7 0 2.180042 10.883936 5.875681 7 7 0 2.724790 12.529662 4.426791 8 7 0 -0.481428 7.358816 6.490254 9 7 0 3.714296 4.244610 12.049890 10 6 0 3.102697 11.730392 5.459517 11 6 0 1.485404 12.135887 4.202678 12 6 0 -0.084028 10.389311 5.134637 13 6 0 -0.046098 9.170909 4.176963 14 6 0 -1.330640 8.305681 4.362550 15 6 0 -1.305075 7.078073 3.441903 16 6 0 -1.462039 7.856154 5.794568 17 6 0 -2.198487 7.241076 8.027907 18 6 0 -0.876700 7.010442 7.766992 19 6 0 2.939645 4.714622 11.329315 20 6 0 0.107880 6.428083 8.697054 21 6 0 -0.144316 6.377056 10.073956 22 6 0 0.778732 5.813409 10.940486 23 6 0 1.977447 5.298355 10.433399 24 6 0 2.245644 5.352568 9.061615 25 6 0 1.313220 5.915230 8.202690 26 6 0 0.054550 9.666443 2.739171 27 6 0 1.167926 9.359901 1.958041 28 6 0 1.255395 9.853529 0.665292 29 6 0 0.273465 10.652510 0.102065 30 6 0 -0.842120 10.964753 0.872636 31 6 0 -0.929257 10.469927 2.162865 32 1 0 4.079268 11.777327 5.919736 33 1 0 0.808613 12.521287 3.452224 34 1 0 0.989911 7.990072 5.299703 35 1 0 -2.196500 8.926524 4.117663 36 1 0 -2.756214 7.028793 8.927803 37 1 0 -1.060197 6.796426 10.476532 38 1 0 0.582909 5.776950 12.006086 39 1 0 3.177233 4.952919 8.677159 40 1 0 1.510484 5.955024 7.137707 41 1 0 1.960888 8.745258 2.363955 42 1 0 0.385331 11.017679 -0.911644 43 1 0 -1.643464 11.585586 0.489641 44 1 0 -0.928368 11.038972 4.897455 45 1 0 -0.174218 10.047763 6.167455 46 1 0 -0.414351 6.480732 3.646969 47 1 0 -2.190601 6.460824 3.608108 48 1 0 -1.288138 7.385965 2.394020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827062 0.000000 3 F 8.714305 5.416069 0.000000 4 O 4.666802 4.226148 4.797595 0.000000 5 N 5.463119 3.850561 5.508435 2.822934 0.000000 6 N 5.985893 5.152365 6.093864 3.062485 1.348006 7 N 7.650253 5.277727 5.408557 4.427982 2.188734 8 N 2.555648 5.211890 7.465167 2.806091 4.371823 9 N 9.344750 12.638593 13.297331 9.068226 10.161657 10 C 7.260897 5.804757 5.992086 4.010984 2.081472 11 C 6.598057 3.973080 5.066491 3.753716 1.345907 12 C 4.083559 2.990779 5.799659 2.416677 1.448601 13 C 4.026712 2.864734 4.882158 1.404279 2.478783 14 C 2.841604 2.977694 5.883511 2.439649 3.839152 15 C 3.716225 3.831470 5.627659 2.924841 5.026003 16 C 1.735187 4.172354 7.186892 2.960928 4.268588 17 C 1.717440 6.251302 9.561235 5.024075 5.941289 18 C 2.539877 6.280075 8.839280 4.127217 5.347722 19 C 8.189893 11.525146 12.392770 8.039506 9.167478 20 C 3.984942 7.572799 9.565679 4.810643 6.054893 21 C 4.697628 8.640919 10.910649 6.129121 7.045442 22 C 6.072459 9.873332 11.727236 7.018056 7.953767 23 C 6.756316 10.155290 11.332732 6.818796 7.993580 24 C 6.293240 9.270741 10.046120 5.666264 7.136530 25 C 4.977305 7.948950 9.089519 4.528409 6.114676 26 C 5.242270 2.370323 3.619782 2.353861 2.966963 27 C 6.419194 3.622021 2.346121 2.647647 3.587574 28 C 7.576812 4.073448 1.342630 4.033475 4.587693 29 C 7.801108 3.615721 2.348374 4.944018 5.060545 30 C 6.867643 2.344505 3.606707 4.792842 4.639060 31 C 5.548545 1.354222 4.062055 3.677434 3.628426 32 H 8.062266 6.878845 6.622643 4.734650 3.122669 33 H 6.752795 3.357413 4.855977 4.237685 2.134942 34 H 4.183132 4.770829 5.747994 0.973781 3.181240 35 H 2.833018 2.246776 6.201144 3.357275 4.124861 36 H 2.453863 7.155205 10.639119 6.088344 6.869614 37 H 4.418675 8.629957 11.413722 6.623853 7.293456 38 H 6.772785 10.727356 12.768931 8.038979 8.803281 39 H 7.120507 9.730518 9.912653 5.855324 7.465174 40 H 4.917309 7.346925 8.092359 3.677561 5.614689 41 H 6.585105 4.512259 2.587062 2.259329 3.711615 42 H 8.833460 4.506591 2.586852 5.986653 6.022818 43 H 7.289118 2.555835 4.507888 5.758950 5.370444 44 H 4.112853 2.294904 6.127438 3.358566 2.079486 45 H 3.539229 3.833962 6.740408 2.711631 2.046176 46 H 4.202695 4.671263 5.546216 2.576132 5.128930 47 H 3.470193 4.402911 6.597496 3.915589 5.940119 48 H 4.611866 3.529031 4.885342 3.303577 5.220466 6 7 8 9 10 6 N 0.000000 7 N 2.259302 0.000000 8 N 4.459551 6.424590 0.000000 9 N 9.195403 11.301895 7.629675 0.000000 10 C 1.319459 1.359473 5.746220 9.992197 0.000000 11 C 2.202009 1.319607 5.649941 11.349843 2.087991 12 C 2.433067 3.601611 3.343580 10.000268 3.472645 13 C 3.282652 4.361359 2.970607 10.019579 4.255679 14 C 4.611058 5.855992 2.478878 10.051809 5.708455 15 C 5.705604 6.850521 3.170119 10.359538 6.718876 16 C 4.736961 6.421995 1.301123 8.886323 5.996566 17 C 6.088844 8.073154 2.307928 7.753461 7.406291 18 C 5.284381 7.388468 1.381183 6.860779 6.590749 19 C 8.269193 10.429087 6.489378 1.157680 9.148888 20 C 5.666448 7.893835 2.466478 5.386585 6.896743 21 C 6.583321 8.830447 3.731008 4.831204 7.777811 22 C 7.302476 9.556328 4.876562 3.508482 8.393600 23 C 7.211973 9.430253 5.083303 2.596164 8.208337 24 C 6.383612 8.556976 4.251335 3.509173 7.374706 25 C 5.554673 7.746008 2.870042 4.832917 6.674080 26 C 3.979661 4.263363 4.436557 11.378906 4.577267 27 C 4.323768 4.308821 5.221653 11.597224 4.650043 28 C 5.391185 4.844552 6.570413 12.927306 5.469894 29 C 6.084673 5.313751 7.226842 13.987531 6.153753 30 C 5.845551 5.272932 6.685096 13.814929 6.098136 31 C 4.860468 4.766543 5.348444 12.572606 5.358483 32 H 2.099321 2.151628 6.375632 9.718736 1.080599 33 H 3.230307 2.149787 6.127393 12.282762 3.149216 34 H 3.181605 4.937576 1.995178 8.186317 4.298768 35 H 5.106487 6.107147 3.320898 10.944316 6.143593 36 H 6.967367 8.975526 3.350405 7.704972 8.274110 37 H 6.955193 9.153987 4.067145 5.637642 8.175827 38 H 8.137199 10.374608 5.836054 3.486483 9.200564 39 H 6.634729 8.699274 4.894558 3.487901 7.502861 40 H 5.131782 7.214531 2.521416 5.649057 6.221442 41 H 4.117547 4.377277 4.991340 10.823475 4.449411 42 H 7.021870 6.021466 8.302207 14.998594 6.963026 43 H 6.642359 5.956011 7.431235 14.704926 6.873622 44 H 3.262389 3.973568 4.034887 10.902982 4.128373 45 H 2.515325 4.194518 2.725621 9.132369 3.751079 46 H 5.575503 6.859437 2.976542 9.625749 6.573727 47 H 6.618786 7.852522 3.469067 10.537699 7.695133 48 H 6.032084 6.833254 4.175002 11.319376 6.895705 11 12 13 14 15 11 C 0.000000 12 C 2.526300 0.000000 13 C 3.337252 1.550188 0.000000 14 C 4.756694 2.547876 1.559843 0.000000 15 C 5.826409 3.914154 2.550549 1.534688 0.000000 16 C 5.434855 2.958262 2.519944 1.506657 2.482957 17 C 7.222368 4.770045 4.815268 3.914254 4.675059 18 C 6.674882 4.355959 4.271514 3.670685 4.346777 19 C 10.391292 8.928536 8.940319 8.925629 9.263629 20 C 7.394323 5.330945 5.289426 4.937878 5.480468 21 C 8.384034 6.363859 6.526085 6.143868 6.769262 22 C 9.266670 7.442521 7.595946 7.343712 7.884819 23 C 9.263684 7.631802 7.631147 7.539407 7.926119 24 C 8.378583 6.798332 6.609965 6.602415 6.867760 25 C 7.397724 5.602023 5.352912 5.239363 5.556326 26 C 3.207390 2.505992 1.524116 2.530965 3.007004 27 C 3.584032 3.566207 2.536373 3.624345 3.677543 28 C 4.216061 4.696399 3.806795 4.770024 4.687082 29 C 4.525951 5.052114 4.347649 5.121767 5.140322 30 C 4.228251 4.366977 3.843190 4.414614 4.682067 31 C 3.573073 3.090686 2.554214 3.111862 3.644428 32 H 3.131291 4.458251 5.181633 6.613944 7.563981 33 H 1.081555 2.858783 3.532819 4.814191 5.839210 34 H 4.317031 2.633807 1.930864 2.522463 3.090327 35 H 4.885044 2.763425 2.165057 1.093220 2.160570 36 H 8.148653 5.729029 5.874000 4.950176 5.674798 37 H 8.622712 6.511342 6.808167 6.303313 7.044521 38 H 10.106620 8.302741 8.556272 8.275252 8.865813 39 H 8.630081 7.262207 6.959387 7.083628 7.212161 40 H 6.842375 5.120319 4.640137 4.615091 4.779914 41 H 3.886304 3.815924 2.737914 3.875793 3.822041 42 H 5.349471 6.096938 5.430526 6.173865 6.109938 43 H 4.886644 5.043698 4.688132 5.084787 5.398892 44 H 2.740846 1.091432 2.187960 2.814041 4.236657 45 H 3.312847 1.091560 2.178840 2.762217 4.186470 46 H 5.991549 4.195147 2.766506 2.163812 1.091906 47 H 6.787700 4.711789 3.502436 2.170764 1.092143 48 H 5.790124 4.240395 2.812041 2.173199 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430736 0.000000 18 C 2.224479 1.366890 0.000000 19 C 7.738054 6.609287 5.703107 0.000000 20 C 3.595616 2.535358 1.474298 4.228906 0.000000 21 C 4.715642 3.025304 2.501928 3.721617 1.400738 22 C 5.972799 4.402861 3.774176 2.455212 2.420920 23 C 6.315944 5.196054 4.264636 1.438484 2.790423 24 C 5.539715 4.938149 3.764787 2.455825 2.420676 25 C 4.155514 3.757725 2.486980 3.723239 1.400092 26 C 3.861689 6.239335 5.761992 10.326417 6.781312 27 C 4.888447 7.257095 6.591234 10.608411 7.425197 28 C 6.138683 8.541798 7.941229 11.956859 8.806797 29 C 6.575422 8.975934 8.563799 12.977603 9.578467 30 C 5.854324 8.179450 7.947951 12.755706 9.094251 31 C 4.506100 6.814333 6.586125 11.494162 7.752921 32 H 6.789503 8.026965 7.120194 8.969063 7.218022 33 H 5.692619 7.606586 7.199092 11.293091 8.070094 34 H 2.504972 4.262625 3.245216 7.133461 3.841846 35 H 2.120645 4.258021 4.327915 9.804490 5.702911 36 H 3.489496 1.079786 2.209161 6.600414 2.935495 37 H 4.817186 2.736637 2.724165 4.589105 2.160236 38 H 6.862060 5.070083 4.649933 2.672221 3.405778 39 H 6.185544 5.878398 4.636397 2.673419 3.405501 40 H 3.775474 4.025276 2.684875 4.598987 2.150034 41 H 4.927073 7.186329 6.344628 9.878344 6.993646 42 H 7.640765 10.042630 9.642064 14.003362 10.652157 43 H 6.487205 8.718272 8.630162 13.627676 9.850313 44 H 3.349619 5.083005 4.946308 9.814671 6.063915 45 H 2.569179 3.928923 3.503900 8.048810 4.424990 46 H 2.757103 4.791021 4.179587 8.566614 5.077288 47 H 2.694133 4.488148 4.395990 9.433222 5.584035 48 H 3.437302 5.708801 5.401771 10.239615 6.526456 21 22 23 24 25 21 C 0.000000 22 C 1.385854 0.000000 23 C 2.407213 1.399762 0.000000 24 C 2.790398 2.427830 1.398807 0.000000 25 C 2.416471 2.791338 2.407861 1.386995 0.000000 26 C 8.041062 9.090208 9.054219 7.961389 6.745805 27 C 8.745708 9.665060 9.433090 8.226843 7.133197 28 C 10.127587 11.051217 10.802171 9.577969 8.504465 29 C 10.857838 11.880386 11.760400 10.594924 9.441559 30 C 10.305250 11.424759 11.465872 10.396648 9.158213 31 C 8.941649 10.082014 10.178203 9.157516 7.890086 32 H 8.016180 8.465801 8.171163 7.383164 6.872197 33 H 9.083336 10.053387 10.113048 9.215252 8.152395 34 H 5.165441 6.049867 5.880086 4.762906 3.582853 35 H 6.796224 8.068110 8.394877 7.546420 6.170370 36 H 2.925822 4.245456 5.260112 5.276952 4.280900 37 H 1.084793 2.136173 3.387234 3.874958 3.402935 38 H 2.149910 1.084057 2.155721 3.408034 3.875345 39 H 3.874519 3.408210 2.154807 1.084152 2.150746 40 H 3.396768 3.875131 3.392765 2.145888 1.083829 41 H 8.335729 9.140575 8.774814 7.513327 6.520687 42 H 11.937307 12.950373 12.804511 11.619817 10.486517 43 H 11.010690 12.182168 12.309289 11.289570 10.019283 44 H 7.010304 8.169389 8.487940 7.729798 6.496309 45 H 5.360572 6.451332 6.736826 6.023018 4.840711 46 H 6.433493 7.420522 7.292074 6.137321 4.904986 47 H 6.782439 7.937244 8.081371 7.116828 5.803845 48 H 7.829919 8.932354 8.924896 7.815314 6.532286 26 27 28 29 30 26 C 0.000000 27 C 1.394181 0.000000 28 C 2.403748 1.386550 0.000000 29 C 2.823930 2.432190 1.385562 0.000000 30 C 2.444091 2.791763 2.382725 1.391332 0.000000 31 C 1.394844 2.381656 2.719444 2.393067 1.384607 32 H 5.547088 5.478584 6.267730 7.042347 7.096024 33 H 3.037629 3.515118 3.883753 3.873277 3.435403 34 H 3.200225 3.615912 5.002072 5.883648 5.639502 35 H 2.741340 4.021336 4.969284 5.020436 4.064348 36 H 7.290868 8.331298 9.609435 10.010192 9.167402 37 H 8.327449 9.170639 10.534148 11.147986 10.471739 38 H 10.063948 10.683772 12.069978 12.867500 12.365182 39 H 8.199278 8.282835 9.586421 10.698105 10.639922 40 H 5.936455 6.208017 7.560130 8.549670 8.359620 41 H 2.150232 1.082285 2.147427 3.406047 3.873893 42 H 3.906879 3.405257 2.144524 1.083267 2.166354 43 H 3.409801 3.874762 3.381457 2.166901 1.083637 44 H 2.740101 3.981694 4.907678 4.958782 4.026428 45 H 3.457003 4.471428 5.688174 6.111881 5.414986 46 H 3.345552 3.694007 4.801480 5.517533 5.290213 47 H 4.008959 4.733611 5.660875 5.994514 5.439356 48 H 2.668805 3.180999 3.942960 4.285088 3.914239 31 32 33 34 35 31 C 0.000000 32 H 6.395991 0.000000 33 H 2.981731 4.164046 0.000000 34 H 4.435384 4.926649 4.896729 0.000000 35 H 2.794500 7.124592 4.732424 3.525248 0.000000 36 H 7.806636 8.849908 8.535658 5.302888 5.201165 37 H 9.090039 8.484567 9.252426 5.694497 6.801743 38 H 11.009073 9.234323 10.895210 7.073835 8.937122 39 H 9.472944 7.415497 9.496869 5.041417 8.090460 40 H 7.147428 6.479299 7.562488 2.791178 5.629583 41 H 3.371626 5.130746 4.095176 3.183036 4.515775 42 H 3.388330 7.803204 4.635013 6.936335 6.027662 43 H 2.134119 7.891283 3.957918 6.557368 4.531997 44 H 2.793170 5.163976 2.702417 3.624554 2.584312 45 H 4.096956 4.598359 3.802205 2.518389 3.090056 46 H 4.287350 7.308352 6.166188 2.642269 3.062598 47 H 4.444393 8.539326 6.763786 3.913534 2.517809 48 H 3.113366 7.779703 5.646919 3.741315 2.483826 36 37 38 39 40 36 H 0.000000 37 H 2.308469 0.000000 38 H 4.710911 2.465495 0.000000 39 H 6.291095 4.959039 4.300151 0.000000 40 H 4.749961 4.296988 4.959155 2.480359 0.000000 41 H 8.263257 8.873489 10.182356 7.464441 5.547701 42 H 11.072274 12.231070 13.941737 11.684228 9.575411 43 H 9.654281 11.091178 13.089136 11.587357 9.265386 44 H 5.972124 7.010183 8.972484 8.257250 6.067393 45 H 4.837396 5.470310 7.273424 6.594564 4.531017 46 H 5.802750 6.867292 8.447762 6.366828 4.020772 47 H 5.379746 6.968908 8.870517 7.535430 5.139254 48 H 6.706202 8.107188 9.923787 8.083136 5.690557 41 42 43 44 45 41 H 0.000000 42 H 4.286703 0.000000 43 H 4.957002 2.530242 0.000000 44 H 4.475216 5.955828 4.498774 0.000000 45 H 4.552122 7.167111 6.063097 1.778802 0.000000 46 H 3.523629 6.481075 6.126905 4.754522 4.374268 47 H 4.899125 6.915817 6.023901 4.920883 4.845842 48 H 3.522038 5.188185 4.624903 4.443094 4.750242 46 47 48 46 H 0.000000 47 H 1.776787 0.000000 48 H 1.775621 1.773228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360876 0.0723206 0.0650126 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8092291412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.002433 0.001031 -0.001032 Rot= 1.000000 -0.000033 -0.000038 0.000054 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1644 1452. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2766 371. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816820 A.U. after 8 cycles NFock= 8 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 -0.000026360 -0.000046923 -0.000007488 2 9 0.000041926 -0.000033023 -0.000024790 3 9 0.000070284 -0.000019740 -0.000033058 4 8 0.000034304 -0.000056738 0.000060342 5 7 0.000139549 0.000120064 -0.000054953 6 7 -0.000037994 -0.000068569 0.000104992 7 7 0.000043424 0.000104463 -0.000076551 8 7 0.000076420 -0.000049833 -0.000035727 9 7 0.000015894 -0.000057893 0.000090810 10 6 -0.000145839 -0.000067916 -0.000022427 11 6 0.000022129 -0.000029344 -0.000025734 12 6 -0.000073209 -0.000037831 0.000038994 13 6 0.000017551 0.000073560 -0.000056634 14 6 -0.000126852 -0.000056967 -0.000024439 15 6 0.000056519 0.000008937 -0.000008565 16 6 -0.000012522 0.000092361 0.000019391 17 6 0.000000404 0.000067559 -0.000003770 18 6 -0.000016069 -0.000018870 -0.000029657 19 6 0.000008615 0.000099801 -0.000161522 20 6 -0.000022153 -0.000005958 -0.000002302 21 6 -0.000041313 0.000029905 0.000035892 22 6 0.000000984 -0.000015389 0.000064818 23 6 -0.000056717 -0.000014463 0.000039736 24 6 0.000088198 -0.000041459 -0.000017342 25 6 0.000034069 -0.000005175 -0.000020034 26 6 -0.000013491 0.000038103 0.000053747 27 6 0.000005148 0.000027636 -0.000031199 28 6 -0.000031776 0.000007649 0.000054044 29 6 -0.000050087 0.000000752 0.000023390 30 6 -0.000001467 0.000015874 -0.000038740 31 6 -0.000008439 0.000007931 0.000048109 32 1 -0.000015593 -0.000001325 -0.000001786 33 1 -0.000015879 0.000001797 0.000029057 34 1 0.000026941 -0.000007128 0.000004619 35 1 -0.000005584 -0.000057018 0.000011613 36 1 -0.000001042 0.000002042 0.000003293 37 1 0.000011732 -0.000017340 -0.000001205 38 1 -0.000016787 0.000004845 -0.000009859 39 1 -0.000005867 0.000004301 -0.000012119 40 1 0.000002140 -0.000001774 0.000009934 41 1 0.000007504 -0.000014565 -0.000009757 42 1 -0.000002898 0.000007823 -0.000008972 43 1 0.000011563 0.000000482 -0.000005241 44 1 0.000026905 -0.000016034 0.000045968 45 1 -0.000003052 0.000011069 -0.000016203 46 1 -0.000013843 -0.000017899 -0.000004013 47 1 0.000006735 0.000022108 -0.000001029 48 1 -0.000004102 0.000010117 0.000006367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161522 RMS 0.000044887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112443 RMS 0.000028807 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= -1.92D-06 DEPred=-2.31D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 7.1352D-01 3.0235D-02 Trust test= 8.30D-01 RLast= 1.01D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00177 0.00302 0.00313 0.00762 0.00965 Eigenvalues --- 0.01086 0.01106 0.01251 0.01506 0.01603 Eigenvalues --- 0.01709 0.01737 0.01794 0.01909 0.02098 Eigenvalues --- 0.02105 0.02151 0.02157 0.02186 0.02186 Eigenvalues --- 0.02200 0.02205 0.02209 0.02213 0.02216 Eigenvalues --- 0.02231 0.02234 0.02244 0.02256 0.02265 Eigenvalues --- 0.02268 0.02366 0.02455 0.02524 0.02552 Eigenvalues --- 0.02880 0.03555 0.04457 0.04766 0.05009 Eigenvalues --- 0.05455 0.05569 0.05619 0.05666 0.05861 Eigenvalues --- 0.07002 0.07948 0.08276 0.09451 0.12689 Eigenvalues --- 0.15634 0.15967 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16018 0.16046 0.16065 0.16348 0.17456 Eigenvalues --- 0.18669 0.19127 0.20665 0.22036 0.22250 Eigenvalues --- 0.22622 0.23018 0.23400 0.23560 0.23706 Eigenvalues --- 0.24077 0.24571 0.24629 0.24847 0.24993 Eigenvalues --- 0.25002 0.25015 0.25182 0.25608 0.25987 Eigenvalues --- 0.26429 0.28265 0.29024 0.29353 0.30439 Eigenvalues --- 0.30826 0.33071 0.34405 0.34515 0.34538 Eigenvalues --- 0.34635 0.34659 0.34824 0.35069 0.35370 Eigenvalues --- 0.35446 0.35492 0.35522 0.35547 0.35592 Eigenvalues --- 0.35612 0.35755 0.35838 0.36053 0.37242 Eigenvalues --- 0.38389 0.39069 0.39864 0.41939 0.42540 Eigenvalues --- 0.43077 0.43310 0.45523 0.45794 0.46318 Eigenvalues --- 0.46727 0.46862 0.47033 0.47152 0.47373 Eigenvalues --- 0.47863 0.48143 0.48340 0.50202 0.52660 Eigenvalues --- 0.52994 0.53880 0.54159 0.56451 0.60036 Eigenvalues --- 0.64469 0.67135 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.77213992D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28703 0.09888 -0.05694 -0.32829 -0.10394 RFO-DIIS coefs: 0.04648 0.02848 0.03466 -0.00635 Iteration 1 RMS(Cart)= 0.00366127 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27903 0.00000 0.00002 -0.00006 -0.00005 3.27898 R2 3.24549 -0.00002 -0.00005 0.00001 -0.00004 3.24545 R3 2.55911 -0.00006 0.00004 -0.00005 -0.00001 2.55910 R4 2.53720 0.00008 -0.00013 0.00010 -0.00003 2.53717 R5 2.65370 0.00010 -0.00024 0.00021 -0.00002 2.65368 R6 1.84018 0.00000 -0.00008 0.00005 -0.00003 1.84015 R7 2.54736 -0.00007 0.00022 -0.00032 -0.00010 2.54726 R8 2.54339 0.00000 -0.00005 0.00014 0.00009 2.54348 R9 2.73746 0.00004 0.00009 -0.00005 0.00004 2.73750 R10 2.49342 -0.00003 0.00004 -0.00005 -0.00002 2.49340 R11 2.56903 0.00007 -0.00001 0.00009 0.00008 2.56912 R12 2.49370 -0.00002 0.00024 -0.00030 -0.00005 2.49364 R13 2.45877 0.00004 0.00002 0.00004 0.00006 2.45883 R14 2.61006 0.00001 0.00007 -0.00006 0.00001 2.61007 R15 2.18770 0.00009 0.00002 0.00003 0.00005 2.18774 R16 2.04204 -0.00001 0.00010 -0.00011 -0.00001 2.04202 R17 2.04384 -0.00001 0.00002 -0.00004 -0.00002 2.04383 R18 2.92943 0.00001 0.00030 -0.00017 0.00013 2.92956 R19 2.06251 -0.00004 -0.00006 -0.00002 -0.00008 2.06243 R20 2.06275 -0.00002 -0.00001 -0.00000 -0.00002 2.06273 R21 2.94768 0.00007 0.00019 0.00007 0.00027 2.94794 R22 2.88016 -0.00001 0.00027 -0.00017 0.00009 2.88026 R23 2.90014 -0.00002 -0.00000 -0.00003 -0.00004 2.90010 R24 2.84717 -0.00004 0.00016 -0.00025 -0.00009 2.84708 R25 2.06589 -0.00003 -0.00008 -0.00002 -0.00010 2.06579 R26 2.06340 -0.00000 0.00001 -0.00001 0.00000 2.06341 R27 2.06385 -0.00002 -0.00008 0.00002 -0.00007 2.06378 R28 2.06417 -0.00000 0.00006 -0.00005 0.00001 2.06418 R29 2.58305 0.00002 0.00000 0.00004 0.00005 2.58310 R30 2.04050 0.00000 0.00005 -0.00003 0.00002 2.04052 R31 2.78602 0.00003 -0.00006 0.00009 0.00003 2.78605 R32 2.71834 -0.00005 -0.00013 0.00000 -0.00013 2.71821 R33 2.64701 0.00005 0.00016 -0.00002 0.00013 2.64714 R34 2.64579 0.00006 0.00020 -0.00005 0.00015 2.64594 R35 2.61888 0.00002 -0.00014 0.00010 -0.00004 2.61884 R36 2.04996 -0.00002 -0.00000 -0.00003 -0.00003 2.04993 R37 2.64517 0.00004 0.00023 -0.00008 0.00015 2.64532 R38 2.04857 -0.00001 0.00004 -0.00003 0.00001 2.04858 R39 2.64336 0.00003 0.00012 -0.00004 0.00008 2.64344 R40 2.62104 0.00001 -0.00014 0.00009 -0.00005 2.62100 R41 2.04875 -0.00000 0.00007 -0.00004 0.00002 2.04877 R42 2.04814 -0.00001 0.00000 -0.00002 -0.00002 2.04812 R43 2.63462 0.00003 0.00003 -0.00001 0.00002 2.63464 R44 2.63587 -0.00002 0.00001 -0.00002 -0.00001 2.63586 R45 2.62020 -0.00002 0.00012 -0.00008 0.00005 2.62025 R46 2.04522 0.00001 -0.00002 0.00004 0.00002 2.04524 R47 2.61833 0.00003 0.00006 0.00000 0.00007 2.61840 R48 2.62924 -0.00003 -0.00003 -0.00001 -0.00004 2.62919 R49 2.04708 0.00001 0.00002 0.00000 0.00003 2.04711 R50 2.61653 0.00003 -0.00003 0.00004 0.00001 2.61653 R51 2.04778 -0.00001 0.00001 -0.00001 -0.00001 2.04777 A1 1.56207 -0.00002 0.00024 -0.00023 0.00001 1.56208 A2 1.87070 0.00005 -0.00043 0.00062 0.00019 1.87089 A3 1.91377 0.00009 -0.00054 0.00066 0.00012 1.91389 A4 2.10970 -0.00010 0.00053 -0.00062 -0.00009 2.10961 A5 2.25754 0.00001 0.00007 -0.00007 0.00000 2.25754 A6 1.79026 -0.00011 0.00107 -0.00119 -0.00013 1.79013 A7 1.78714 -0.00010 0.00083 -0.00091 -0.00008 1.78706 A8 1.95516 -0.00005 -0.00005 -0.00010 -0.00015 1.95502 A9 2.00687 0.00011 -0.00118 0.00131 0.00013 2.00699 A10 2.12408 -0.00006 0.00059 -0.00070 -0.00011 2.12397 A11 2.15222 -0.00005 0.00060 -0.00061 -0.00002 2.15220 A12 1.92671 0.00000 -0.00017 0.00013 -0.00004 1.92667 A13 2.14312 -0.00002 -0.00015 0.00006 -0.00009 2.14303 A14 2.21333 0.00002 0.00032 -0.00019 0.00013 2.21346 A15 1.94528 -0.00010 0.00003 -0.00022 -0.00019 1.94508 A16 1.90412 0.00002 0.00025 -0.00011 0.00014 1.90426 A17 1.85835 0.00004 0.00021 -0.00008 0.00013 1.85848 A18 1.93106 0.00005 -0.00002 0.00024 0.00022 1.93128 A19 1.91838 0.00003 -0.00017 0.00005 -0.00012 1.91826 A20 1.90493 -0.00003 -0.00030 0.00011 -0.00018 1.90474 A21 1.91404 -0.00000 0.00007 -0.00022 -0.00015 1.91389 A22 1.93165 -0.00002 0.00008 -0.00007 0.00001 1.93166 A23 1.86609 0.00002 0.00008 0.00005 0.00013 1.86622 A24 1.92018 0.00002 -0.00000 0.00006 0.00005 1.92023 A25 1.90590 -0.00004 0.00005 -0.00005 0.00000 1.90590 A26 1.92513 0.00002 -0.00027 0.00023 -0.00005 1.92508 A27 1.93757 0.00000 -0.00022 0.00011 -0.00011 1.93746 A28 1.92880 -0.00008 0.00021 -0.00067 -0.00047 1.92833 A29 1.88660 0.00004 -0.00017 0.00038 0.00022 1.88681 A30 1.91024 0.00006 0.00030 0.00003 0.00033 1.91057 A31 1.91037 -0.00003 -0.00014 0.00013 -0.00002 1.91035 A32 1.88943 -0.00000 0.00002 0.00004 0.00006 1.88949 A33 1.91615 0.00004 -0.00017 0.00026 0.00009 1.91623 A34 1.92547 -0.00003 -0.00000 -0.00012 -0.00012 1.92535 A35 1.92867 -0.00002 0.00011 -0.00013 -0.00002 1.92865 A36 1.90039 -0.00000 0.00000 -0.00003 -0.00003 1.90037 A37 1.89834 0.00000 0.00001 0.00005 0.00006 1.89840 A38 1.89428 0.00001 0.00005 -0.00003 0.00002 1.89430 A39 1.98749 0.00004 -0.00015 0.00024 0.00009 1.98758 A40 2.13451 0.00001 0.00037 -0.00000 0.00037 2.13488 A41 2.16097 -0.00004 -0.00021 -0.00023 -0.00044 2.16053 A42 1.92603 0.00002 -0.00027 0.00022 -0.00005 1.92598 A43 2.11048 -0.00001 0.00012 -0.00012 -0.00001 2.11048 A44 2.24642 -0.00001 0.00014 -0.00010 0.00004 2.24646 A45 1.99394 0.00001 0.00023 -0.00013 0.00010 1.99404 A46 2.08479 0.00000 -0.00012 0.00007 -0.00006 2.08473 A47 2.20436 -0.00001 -0.00011 0.00007 -0.00004 2.20432 A48 2.11095 0.00000 -0.00006 0.00006 -0.00000 2.11094 A49 2.09079 -0.00001 -0.00009 0.00001 -0.00008 2.09072 A50 2.08144 0.00001 0.00015 -0.00007 0.00008 2.08152 A51 2.10543 -0.00001 -0.00010 0.00004 -0.00006 2.10537 A52 2.09754 0.00001 0.00014 -0.00004 0.00009 2.09763 A53 2.08005 -0.00000 -0.00004 0.00001 -0.00003 2.08002 A54 2.08694 -0.00002 -0.00006 -0.00000 -0.00007 2.08687 A55 2.10364 -0.00001 -0.00007 0.00001 -0.00006 2.10358 A56 2.09257 0.00003 0.00013 -0.00001 0.00012 2.09269 A57 2.09037 0.00000 -0.00007 0.00003 -0.00005 2.09033 A58 2.09239 -0.00005 -0.00008 -0.00003 -0.00011 2.09229 A59 2.10041 0.00005 0.00016 -0.00000 0.00016 2.10057 A60 2.08764 -0.00004 -0.00009 -0.00002 -0.00011 2.08753 A61 2.09235 0.00003 0.00013 0.00000 0.00013 2.09248 A62 2.10319 0.00000 -0.00004 0.00002 -0.00002 2.10317 A63 2.10446 0.00001 -0.00005 0.00005 -0.00000 2.10445 A64 2.08311 -0.00000 0.00013 -0.00010 0.00003 2.08314 A65 2.09560 -0.00001 -0.00007 0.00004 -0.00003 2.09557 A66 2.10574 0.00003 0.00016 -0.00008 0.00008 2.10582 A67 2.12996 -0.00002 -0.00006 0.00005 -0.00001 2.12995 A68 2.04702 -0.00001 -0.00008 0.00003 -0.00005 2.04696 A69 2.08803 0.00001 0.00007 -0.00001 0.00006 2.08809 A70 2.09421 0.00001 -0.00013 0.00007 -0.00006 2.09415 A71 2.10092 -0.00001 0.00006 -0.00006 -0.00000 2.10092 A72 2.06899 -0.00001 0.00007 -0.00005 0.00002 2.06901 A73 2.07346 0.00002 0.00004 0.00003 0.00007 2.07353 A74 2.14074 -0.00001 -0.00011 0.00002 -0.00009 2.14065 A75 2.06293 0.00001 0.00007 0.00000 0.00007 2.06300 A76 2.09624 0.00000 -0.00009 0.00003 -0.00006 2.09618 A77 2.12401 -0.00001 0.00002 -0.00003 -0.00001 2.12400 A78 2.07870 -0.00001 -0.00004 -0.00001 -0.00005 2.07865 A79 2.12441 -0.00001 0.00005 -0.00004 0.00001 2.12442 A80 2.08008 0.00002 -0.00001 0.00005 0.00004 2.08012 A81 2.07918 -0.00002 -0.00007 0.00002 -0.00005 2.07912 A82 2.05499 0.00001 -0.00002 0.00001 -0.00001 2.05497 A83 2.14895 0.00002 0.00009 -0.00002 0.00007 2.14902 A84 3.14208 -0.00011 0.00016 -0.00162 -0.00146 3.14062 A85 3.14174 0.00006 0.00008 0.00246 0.00254 3.14428 D1 -0.00108 0.00003 0.00073 -0.00020 0.00054 -0.00055 D2 3.11904 0.00003 0.00114 0.00022 0.00136 3.12040 D3 0.00799 -0.00004 -0.00060 -0.00002 -0.00061 0.00738 D4 -3.11126 -0.00001 -0.00010 0.00002 -0.00008 -3.11134 D5 1.20962 0.00001 0.00183 0.00009 0.00192 1.21154 D6 -0.91203 -0.00000 0.00174 0.00020 0.00195 -0.91009 D7 -3.00923 -0.00002 0.00198 -0.00006 0.00192 -3.00731 D8 0.00689 -0.00001 -0.00039 0.00024 -0.00015 0.00675 D9 3.08399 -0.00001 0.00053 -0.00016 0.00037 3.08436 D10 -0.00840 0.00000 0.00034 -0.00023 0.00011 -0.00829 D11 3.13999 0.00001 0.00002 0.00009 0.00011 3.14009 D12 -3.07840 0.00001 -0.00070 0.00024 -0.00046 -3.07886 D13 0.06999 0.00002 -0.00102 0.00056 -0.00046 0.06953 D14 -1.57844 -0.00000 -0.00070 0.00018 -0.00052 -1.57896 D15 2.56718 -0.00001 -0.00086 0.00010 -0.00076 2.56642 D16 0.51353 -0.00000 -0.00075 0.00006 -0.00069 0.51284 D17 1.48458 -0.00001 0.00040 -0.00029 0.00012 1.48470 D18 -0.65299 -0.00001 0.00024 -0.00037 -0.00013 -0.65312 D19 -2.70664 -0.00001 0.00034 -0.00040 -0.00006 -2.70670 D20 -0.00341 0.00001 0.00034 -0.00019 0.00015 -0.00326 D21 3.13158 0.00000 -0.00001 0.00011 0.00010 3.13168 D22 -0.00140 -0.00001 -0.00015 0.00006 -0.00009 -0.00149 D23 -3.13627 -0.00000 0.00021 -0.00024 -0.00003 -3.13631 D24 0.00580 0.00000 -0.00012 0.00010 -0.00002 0.00578 D25 3.14026 -0.00001 0.00022 -0.00024 -0.00002 3.14024 D26 -0.00615 -0.00002 -0.00065 0.00035 -0.00030 -0.00646 D27 -3.12591 -0.00002 -0.00108 -0.00007 -0.00115 -3.12705 D28 0.01269 -0.00001 0.00018 -0.00037 -0.00019 0.01250 D29 3.14060 0.00000 0.00012 -0.00015 -0.00003 3.14056 D30 0.93634 0.00002 0.00189 -0.00009 0.00180 0.93814 D31 3.06487 0.00001 0.00203 -0.00028 0.00175 3.06661 D32 -1.10313 0.00002 0.00172 -0.00000 0.00172 -1.10141 D33 3.05834 0.00000 0.00221 -0.00022 0.00199 3.06034 D34 -1.09632 -0.00001 0.00235 -0.00040 0.00195 -1.09437 D35 1.01887 0.00000 0.00204 -0.00012 0.00192 1.02079 D36 -1.11978 0.00002 0.00172 0.00011 0.00183 -1.11795 D37 1.00875 0.00000 0.00186 -0.00008 0.00178 1.01052 D38 3.12393 0.00002 0.00155 0.00020 0.00175 3.12569 D39 -1.00593 -0.00002 0.00052 0.00019 0.00071 -1.00522 D40 1.11706 0.00001 0.00090 -0.00017 0.00073 1.11779 D41 -3.10136 -0.00001 0.00094 -0.00027 0.00066 -3.10070 D42 -3.12396 -0.00002 0.00039 0.00047 0.00085 -3.12311 D43 -1.00097 0.00001 0.00076 0.00011 0.00087 -1.00010 D44 1.06379 -0.00001 0.00080 0.00000 0.00080 1.06459 D45 1.05559 0.00000 0.00050 0.00035 0.00085 1.05644 D46 -3.10460 0.00003 0.00087 -0.00000 0.00087 -3.10373 D47 -1.03984 0.00001 0.00091 -0.00011 0.00080 -1.03904 D48 -0.02486 0.00001 0.00067 0.00008 0.00075 -0.02411 D49 -3.13272 0.00000 0.00013 0.00027 0.00040 -3.13233 D50 2.04478 -0.00001 0.00083 -0.00018 0.00065 2.04543 D51 -1.06308 -0.00001 0.00028 0.00001 0.00030 -1.06278 D52 -2.12623 0.00001 0.00068 0.00000 0.00069 -2.12554 D53 1.04910 0.00001 0.00014 0.00019 0.00033 1.04943 D54 1.00972 -0.00002 0.00010 0.00032 0.00043 1.01015 D55 3.10415 -0.00002 -0.00000 0.00038 0.00038 3.10453 D56 -1.08419 -0.00003 0.00013 0.00018 0.00031 -1.08388 D57 -1.12409 0.00003 -0.00022 0.00108 0.00087 -1.12322 D58 0.97034 0.00003 -0.00032 0.00114 0.00082 0.97116 D59 3.06519 0.00002 -0.00019 0.00094 0.00075 3.06594 D60 3.09096 0.00001 -0.00033 0.00095 0.00061 3.09157 D61 -1.09780 0.00001 -0.00044 0.00100 0.00056 -1.09723 D62 0.99705 -0.00000 -0.00030 0.00080 0.00049 0.99755 D63 2.36139 -0.00001 -0.00440 -0.00030 -0.00469 2.35670 D64 -0.80383 -0.00001 -0.00394 0.00016 -0.00379 -0.80761 D65 -1.78274 -0.00001 -0.00433 -0.00059 -0.00492 -1.78767 D66 1.33522 -0.00002 -0.00388 -0.00013 -0.00401 1.33121 D67 0.29836 -0.00001 -0.00432 -0.00040 -0.00472 0.29364 D68 -2.86686 -0.00001 -0.00387 0.00006 -0.00381 -2.87067 D69 -0.01327 0.00003 0.00037 0.00021 0.00059 -0.01268 D70 -3.14007 0.00002 0.00044 -0.00002 0.00042 -3.13965 D71 3.10376 0.00001 -0.00017 0.00017 0.00000 3.10377 D72 -0.02304 -0.00000 -0.00011 -0.00006 -0.00016 -0.02320 D73 2.85580 -0.00000 0.00062 -0.00000 0.00062 2.85642 D74 -0.28751 -0.00000 0.00055 0.00011 0.00066 -0.28685 D75 -0.30128 0.00001 0.00056 0.00024 0.00080 -0.30048 D76 2.83860 0.00001 0.00048 0.00036 0.00084 2.83944 D77 3.12777 0.00000 -0.00013 0.00014 0.00001 3.12779 D78 -0.03331 0.00001 0.00003 0.00014 0.00017 -0.03314 D79 -0.01211 -0.00000 -0.00005 0.00002 -0.00003 -0.01214 D80 3.10999 0.00000 0.00010 0.00002 0.00012 3.11012 D81 -3.13120 -0.00000 0.00006 -0.00012 -0.00005 -3.13125 D82 0.00299 -0.00000 -0.00002 -0.00005 -0.00007 0.00293 D83 0.00871 -0.00000 -0.00001 -0.00000 -0.00001 0.00870 D84 -3.14029 -0.00000 -0.00009 0.00006 -0.00003 -3.14031 D85 0.00697 0.00000 0.00005 0.00002 0.00008 0.00705 D86 3.13900 0.00000 0.00015 -0.00007 0.00008 3.13908 D87 -3.11533 -0.00000 -0.00010 0.00003 -0.00007 -3.11540 D88 0.01670 -0.00000 -0.00001 -0.00006 -0.00007 0.01663 D89 3.13956 -0.00001 0.00012 -0.00022 -0.00011 3.13945 D90 0.00165 -0.00000 0.00001 -0.00009 -0.00009 0.00157 D91 0.00747 -0.00000 0.00003 -0.00013 -0.00011 0.00736 D92 -3.13044 -0.00000 -0.00008 -0.00000 -0.00009 -3.13053 D93 3.14028 0.00001 -0.00018 0.00024 0.00007 3.14035 D94 0.00186 0.00000 -0.00005 0.00011 0.00006 0.00192 D95 -0.00500 0.00000 -0.00007 0.00011 0.00005 -0.00495 D96 3.13976 0.00000 0.00006 -0.00002 0.00004 3.13980 D97 -0.00025 -0.00000 0.00007 -0.00007 0.00000 -0.00024 D98 -3.13438 -0.00000 0.00015 -0.00013 0.00002 -3.13437 D99 3.13815 0.00000 -0.00005 0.00007 0.00001 3.13816 D100 0.00402 0.00000 0.00003 -0.00000 0.00002 0.00404 D101 -3.10950 -0.00000 -0.00019 -0.00002 -0.00021 -3.10971 D102 0.02492 0.00000 -0.00021 0.00017 -0.00004 0.02488 D103 -0.00008 -0.00000 0.00033 -0.00020 0.00013 0.00004 D104 3.13434 0.00001 0.00031 -0.00001 0.00030 3.13464 D105 -0.02113 -0.00000 0.00043 -0.00024 0.00019 -0.02094 D106 3.10757 0.00000 0.00002 0.00013 0.00015 3.10772 D107 -3.13007 -0.00001 -0.00010 -0.00006 -0.00015 -3.13023 D108 -0.00137 0.00000 -0.00051 0.00032 -0.00020 -0.00156 D109 3.14090 0.00000 -0.00017 0.00018 0.00001 3.14091 D110 0.00153 -0.00000 0.00011 -0.00011 -0.00001 0.00153 D111 0.00651 -0.00001 -0.00016 -0.00001 -0.00017 0.00634 D112 -3.13286 -0.00001 0.00012 -0.00030 -0.00018 -3.13304 D113 -3.14088 0.00000 -0.00009 0.00002 -0.00007 -3.14095 D114 -0.00026 -0.00000 0.00014 -0.00018 -0.00003 -0.00029 D115 -0.00152 0.00000 -0.00037 0.00031 -0.00005 -0.00157 D116 3.13910 0.00000 -0.00014 0.00012 -0.00002 3.13908 D117 0.00007 -0.00000 0.00018 -0.00019 -0.00001 0.00006 D118 3.14057 -0.00000 0.00019 -0.00018 0.00002 3.14059 D119 -3.14053 -0.00000 -0.00005 0.00001 -0.00004 -3.14058 D120 -0.00003 0.00000 -0.00004 0.00002 -0.00002 -0.00005 D121 3.13026 0.00001 -0.00015 0.00025 0.00010 3.13035 D122 0.00139 0.00000 0.00026 -0.00012 0.00014 0.00152 D123 -0.01027 0.00001 -0.00016 0.00023 0.00007 -0.01020 D124 -3.13914 -0.00000 0.00025 -0.00014 0.00011 -3.13903 Item Value Threshold Converged? Maximum Force 0.000112 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.017446 0.000006 NO RMS Displacement 0.003662 0.000004 NO Predicted change in Energy=-8.194368D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965114 7.935068 6.656877 2 9 0 -2.019930 10.801018 2.892803 3 9 0 2.338860 9.545332 -0.066588 4 8 0 1.107111 8.409129 4.429194 5 7 0 1.139146 11.160923 5.060838 6 7 0 2.179034 10.888273 5.874026 7 7 0 2.719612 12.534726 4.424212 8 7 0 -0.481219 7.357045 6.489913 9 7 0 3.710211 4.236356 12.049287 10 6 0 3.099736 11.736359 5.456882 11 6 0 1.480853 12.138513 4.201102 12 6 0 -0.084676 10.389385 5.135016 13 6 0 -0.045424 9.170865 4.177431 14 6 0 -1.329502 8.304580 4.362488 15 6 0 -1.301842 7.076351 3.442763 16 6 0 -1.461281 7.856420 5.794852 17 6 0 -2.196647 7.247180 8.030122 18 6 0 -0.875970 7.011822 7.767676 19 6 0 2.938023 4.709450 11.328049 20 6 0 0.108005 6.427711 8.697303 21 6 0 -0.142861 6.378838 10.074598 22 6 0 0.779594 5.813557 10.940658 23 6 0 1.976397 5.294760 10.432656 24 6 0 2.243308 5.346751 9.060492 25 6 0 1.311446 5.911041 8.202064 26 6 0 0.055464 9.666352 2.739587 27 6 0 1.169014 9.359971 1.958621 28 6 0 1.256548 9.853353 0.665756 29 6 0 0.274400 10.651965 0.102302 30 6 0 -0.841385 10.964003 0.872625 31 6 0 -0.928535 10.469326 2.162914 32 1 0 4.076536 11.785219 5.916395 33 1 0 0.802671 12.522346 3.451112 34 1 0 0.990292 7.989568 5.300137 35 1 0 -2.195776 8.924283 4.116409 36 1 0 -2.753843 7.038025 8.931093 37 1 0 -1.057173 6.801001 10.477781 38 1 0 0.584785 5.778702 12.006503 39 1 0 3.173374 4.944181 8.675359 40 1 0 1.507613 5.949163 7.136829 41 1 0 1.962009 8.745484 2.364732 42 1 0 0.386302 11.016983 -0.911474 43 1 0 -1.642860 11.584518 0.489402 44 1 0 -0.930432 11.037499 4.898847 45 1 0 -0.173254 10.047692 6.167916 46 1 0 -0.411004 6.479713 3.649387 47 1 0 -2.187149 6.458683 3.608338 48 1 0 -1.283828 7.383526 2.394680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824449 0.000000 3 F 8.713787 5.416068 0.000000 4 O 4.665867 4.226111 4.797940 0.000000 5 N 5.458794 3.848333 5.508171 2.823539 0.000000 6 N 5.983021 5.150398 6.092613 3.063122 1.347955 7 N 7.645767 5.273918 5.408210 4.429530 2.188721 8 N 2.555723 5.212272 7.465196 2.806462 4.374623 9 N 9.344438 12.640036 13.298883 9.069398 10.168502 10 C 7.257562 5.801753 5.990680 4.012127 2.081319 11 C 6.592905 3.969385 5.066946 3.754999 1.345953 12 C 4.078806 2.990346 5.800227 2.416600 1.448625 13 C 4.024853 2.864671 4.882288 1.404266 2.478699 14 C 2.841828 2.978065 5.883287 2.439767 3.839350 15 C 3.719462 3.832917 5.627267 2.924448 5.025965 16 C 1.735162 4.171886 7.186792 2.960936 4.268576 17 C 1.717420 6.249243 9.560808 5.023108 5.938143 18 C 2.539838 6.279414 8.839090 4.126807 5.348150 19 C 8.189717 11.525705 12.392841 8.039531 9.172535 20 C 3.984912 7.572724 9.565671 4.810507 6.057262 21 C 4.697635 8.640443 10.910054 6.128221 7.046252 22 C 6.072431 9.873200 11.726761 7.017366 7.955871 23 C 6.756201 10.155732 11.332823 6.818835 7.998081 24 C 6.293203 9.271711 10.046930 5.667276 7.142899 25 C 4.977273 7.949730 9.090340 4.529542 6.120315 26 C 5.240840 2.370275 3.619829 2.354006 2.965858 27 C 6.418331 3.621971 2.346140 2.647954 3.587209 28 C 7.576000 4.073464 1.342611 4.033805 4.586967 29 C 7.799900 3.615669 2.348437 4.944261 5.059042 30 C 6.866021 2.344493 3.606759 4.793037 4.637069 31 C 5.546695 1.354215 4.062058 3.677539 3.626510 32 H 8.059579 6.875875 6.620627 4.735741 3.122497 33 H 6.746574 3.352872 4.857644 4.238854 2.134924 34 H 4.181979 4.770844 5.748111 0.973766 3.183852 35 H 2.832738 2.247281 6.200492 3.357422 4.125071 36 H 2.453850 7.152601 10.638632 6.087198 6.865313 37 H 4.418784 8.628959 11.412630 6.622356 7.292188 38 H 6.772754 10.726963 12.768079 8.037884 8.804425 39 H 7.120443 9.731953 9.914063 5.857066 7.473335 40 H 4.917261 7.348184 8.093987 3.680098 5.622095 41 H 6.584514 4.512196 2.587101 2.259644 3.712202 42 H 8.832334 4.506563 2.586904 5.986919 6.021295 43 H 7.287290 2.555854 4.507938 5.759115 5.368148 44 H 4.105567 2.295025 6.129468 3.358643 2.079574 45 H 3.535073 3.834590 6.740336 2.710605 2.046290 46 H 4.205536 4.672766 5.546914 2.575931 5.129220 47 H 3.475419 4.404070 6.596761 3.915379 5.940123 48 H 4.614894 3.531179 4.884170 3.302680 5.219955 6 7 8 9 10 6 N 0.000000 7 N 2.259423 0.000000 8 N 4.463836 6.428127 0.000000 9 N 9.204692 11.313090 7.629773 0.000000 10 C 1.319451 1.359518 5.750546 10.004127 0.000000 11 C 2.202097 1.319578 5.652505 11.358175 2.087939 12 C 2.432983 3.601633 3.344858 10.003403 3.472523 13 C 3.282703 4.361409 2.971099 10.020993 4.255677 14 C 4.611946 5.856045 2.478577 10.051668 5.709024 15 C 5.705988 6.850489 3.168175 10.356569 6.719095 16 C 4.738174 6.422232 1.301156 8.886347 5.997585 17 C 6.087108 8.070336 2.308031 7.753046 7.404455 18 C 5.286382 7.389820 1.381190 6.860646 6.592971 19 C 8.276489 10.437701 6.489109 1.157704 9.158286 20 C 5.670685 7.897811 2.466459 5.386439 6.901632 21 C 6.585666 8.832642 3.731132 4.830713 7.780795 22 C 7.306294 9.560431 4.876591 3.507868 8.398479 23 C 7.218695 9.437737 5.083121 2.596118 8.216716 24 C 6.392664 8.566734 4.251142 3.509655 7.385565 25 C 5.562851 7.754245 2.869850 4.833194 6.683438 26 C 3.978360 4.261832 4.436876 11.380359 4.575610 27 C 4.322759 4.308429 5.221837 11.598735 4.648950 28 C 5.389631 4.843171 6.570554 12.928878 5.467901 29 C 6.082456 5.310627 7.226966 13.989114 6.150606 30 C 5.843174 5.268932 6.685341 13.816513 6.094619 31 C 4.858483 4.763227 5.348767 12.574111 5.355611 32 H 2.099243 2.151653 6.380500 9.733032 1.080592 33 H 3.230338 2.149823 6.128867 12.289835 3.149189 34 H 3.185113 4.941281 1.995243 8.187526 4.302646 35 H 5.107391 6.106643 3.321063 10.944766 6.143866 36 H 6.964434 8.971310 3.350516 7.704315 8.270965 37 H 6.955098 9.153437 4.067432 5.636930 8.176006 38 H 8.139817 10.377499 5.836121 3.485534 9.204141 39 H 6.645931 8.711746 4.894297 3.488926 7.516496 40 H 5.142012 7.224740 2.521128 5.649548 6.232874 41 H 4.117499 4.378787 4.991417 10.824928 4.449849 42 H 7.019506 6.018091 8.302305 15.000220 6.959610 43 H 6.639715 5.951201 7.431492 14.706523 6.869580 44 H 3.262212 3.973637 4.034727 10.905041 4.128203 45 H 2.515196 4.194582 2.727288 9.134739 3.750951 46 H 5.576085 6.860343 2.973757 9.621611 6.574547 47 H 6.619529 7.852404 3.467092 10.534097 7.695592 48 H 6.031626 6.832378 4.173226 11.316208 6.894916 11 12 13 14 15 11 C 0.000000 12 C 2.526366 0.000000 13 C 3.337217 1.550258 0.000000 14 C 4.756383 2.548098 1.559985 0.000000 15 C 5.826144 3.914257 2.550551 1.534668 0.000000 16 C 5.434382 2.957420 2.519616 1.506612 2.483194 17 C 7.218762 4.766079 4.813684 3.914278 4.676935 18 C 6.675179 4.354880 4.270964 3.670452 4.346309 19 C 10.397484 8.930399 8.940722 8.925008 9.260476 20 C 7.396877 5.331217 5.289393 4.937579 5.478923 21 C 8.385001 6.362966 6.525449 6.143679 6.768382 22 C 9.269220 7.442489 7.595618 7.343419 7.883239 23 C 9.269022 7.633362 7.631500 7.538894 7.923353 24 C 8.385883 6.801252 6.611084 6.601891 6.864291 25 C 7.403905 5.604597 5.353992 5.238891 5.553213 26 C 3.206141 2.506092 1.524166 2.531079 3.007465 27 C 3.584168 3.566639 2.536481 3.624225 3.677326 28 C 4.215560 4.696860 3.806938 4.769924 4.687096 29 C 4.523883 5.052336 4.347715 5.121709 5.140840 30 C 4.225047 4.367009 3.843259 4.414740 4.683104 31 C 3.570091 3.090612 2.554245 3.112077 3.645498 32 H 3.131232 4.458093 5.181641 6.614735 7.564341 33 H 1.081547 2.858748 3.532595 4.813140 5.838485 34 H 4.319985 2.634756 1.930969 2.521877 3.088315 35 H 4.884266 2.764205 2.165304 1.093168 2.160502 36 H 8.143736 5.724183 5.872124 4.950259 5.677283 37 H 8.621328 6.509023 6.806931 6.303310 7.044655 38 H 10.108136 8.302043 8.555601 8.274994 8.864587 39 H 8.639561 7.266303 6.961097 7.083010 7.207897 40 H 6.850347 5.124276 4.642125 4.614562 4.775952 41 H 3.887983 3.816517 2.737994 3.875496 3.821110 42 H 5.347364 6.097191 5.430607 6.173798 6.110466 43 H 4.882747 5.043611 4.688185 5.084976 5.400204 44 H 2.741053 1.091390 2.188151 2.813500 4.236605 45 H 3.312999 1.091551 2.178807 2.763135 4.186769 46 H 5.992123 4.195131 2.766727 2.163861 1.091908 47 H 6.787199 4.711853 3.502397 2.170631 1.092106 48 H 5.789345 4.240589 2.811836 2.173176 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.430713 0.000000 18 C 2.224403 1.366915 0.000000 19 C 7.737801 6.609177 5.702957 0.000000 20 C 3.595566 2.535366 1.474313 4.228740 0.000000 21 C 4.715687 3.025217 2.502001 3.721537 1.400808 22 C 5.972782 4.402784 3.774195 2.455186 2.420921 23 C 6.315771 5.195999 4.264554 1.438416 2.790325 24 C 5.539569 4.938268 3.764802 2.455727 2.420723 25 C 4.155380 3.757864 2.487006 3.723083 1.400171 26 C 3.861478 6.238121 5.761578 10.326747 6.781293 27 C 4.888331 7.256354 6.590969 10.608624 7.425208 28 C 6.138563 8.541110 7.940982 11.957072 8.806811 29 C 6.575164 8.974907 8.563408 12.977895 9.578416 30 C 5.854029 8.178097 7.947494 12.756145 9.094222 31 C 4.505782 6.812816 6.585625 11.494614 7.752890 32 H 6.790998 8.025862 7.123194 8.980463 7.223959 33 H 5.691174 7.602013 7.198363 11.298106 8.071533 34 H 2.504532 4.261518 3.244637 7.133620 3.841687 35 H 2.120609 4.257913 4.327949 9.804512 5.703058 36 H 3.489484 1.079798 2.209215 6.600378 2.935526 37 H 4.817368 2.736515 2.724326 4.589022 2.160344 38 H 6.862064 5.069951 4.649952 2.672326 3.405780 39 H 6.185344 5.878542 4.636401 2.673435 3.405559 40 H 3.775296 4.025464 2.684899 4.598835 2.150114 41 H 4.926974 7.185817 6.344408 9.878422 6.993630 42 H 7.640519 10.041672 9.641695 14.003648 10.652111 43 H 6.486870 8.716745 8.629655 13.628181 9.850271 44 H 3.347221 5.076879 4.943604 9.815487 6.062736 45 H 2.569019 3.924894 3.502791 8.050083 4.425061 46 H 2.757068 4.792532 4.178473 8.562223 5.074794 47 H 2.694698 4.491546 4.396048 9.429800 5.582674 48 H 3.437483 5.710519 5.401259 10.236200 6.524863 21 22 23 24 25 21 C 0.000000 22 C 1.385830 0.000000 23 C 2.407215 1.399840 0.000000 24 C 2.790595 2.428043 1.398849 0.000000 25 C 2.416655 2.791463 2.407800 1.386971 0.000000 26 C 8.040489 9.089882 9.054508 7.962378 6.746741 27 C 8.745127 9.664661 9.433296 8.227795 7.134142 28 C 10.127038 11.050839 10.802374 9.578870 8.505338 29 C 10.857275 11.880041 11.760641 10.595804 9.442351 30 C 10.304755 11.424533 11.466229 10.397597 9.159028 31 C 8.941148 10.081800 10.178576 9.158491 7.890933 32 H 8.020158 8.471942 8.181275 7.395941 6.883022 33 H 9.083352 10.054933 10.117193 9.221157 8.157190 34 H 5.164684 6.049371 5.880233 4.763906 3.583936 35 H 6.796599 8.068445 8.394965 7.546400 6.170317 36 H 2.925638 4.245332 5.260117 5.277184 4.281138 37 H 1.084778 2.136121 3.387232 3.875142 3.403126 38 H 2.149859 1.084063 2.155870 3.408264 3.875475 39 H 3.874729 3.408457 2.154937 1.084164 2.150722 40 H 3.396936 3.875244 3.392710 2.145840 1.083818 41 H 8.335078 9.140066 8.774914 7.514234 6.521637 42 H 11.936757 12.950033 12.804746 11.620676 10.487284 43 H 11.010226 12.181996 12.309687 11.290511 10.020052 44 H 7.007981 8.168062 8.488330 7.731528 6.497526 45 H 5.359438 6.450959 6.737905 6.025414 4.842930 46 H 6.431595 7.417811 7.288110 6.132621 4.900724 47 H 6.782183 7.936036 8.078437 7.112758 5.800206 48 H 7.828943 8.930636 8.921943 7.811671 6.529118 26 27 28 29 30 26 C 0.000000 27 C 1.394191 0.000000 28 C 2.403819 1.386574 0.000000 29 C 2.823940 2.432182 1.385597 0.000000 30 C 2.444132 2.791776 2.382784 1.391309 0.000000 31 C 1.394838 2.381621 2.719466 2.393017 1.384610 32 H 5.545334 5.477178 6.265273 7.038763 7.092246 33 H 3.036657 3.516014 3.884294 3.871941 3.432193 34 H 3.200301 3.616030 5.002207 5.883737 5.639607 35 H 2.741239 4.020906 4.968774 5.019932 4.064108 36 H 7.289380 8.330402 9.608595 10.008915 9.165681 37 H 8.326335 9.169532 10.533090 11.146909 10.470729 38 H 10.063287 10.683012 12.069242 12.866820 12.364650 39 H 8.200833 8.284396 9.587905 10.699540 10.641391 40 H 5.938179 6.209838 7.561780 8.551125 8.361020 41 H 2.150216 1.082294 2.147456 3.406066 3.873916 42 H 3.906904 3.405257 2.144532 1.083282 2.166340 43 H 3.409838 3.874771 3.381509 2.166884 1.083634 44 H 2.741247 3.983302 4.909597 4.960554 4.027877 45 H 3.457047 4.471332 5.688222 6.112055 5.415361 46 H 3.346640 3.694730 4.802523 5.518993 5.291927 47 H 4.009138 4.733167 5.660532 5.994592 5.439955 48 H 2.669075 3.180081 3.942427 4.285530 3.915638 31 32 33 34 35 31 C 0.000000 32 H 6.393038 0.000000 33 H 2.978493 4.164032 0.000000 34 H 4.435456 4.930684 4.898997 0.000000 35 H 2.794495 7.125083 4.730683 3.525044 0.000000 36 H 7.804731 8.847505 8.529757 5.301681 5.201018 37 H 9.089014 8.485496 9.250237 5.693224 6.802337 38 H 11.008558 9.239048 10.895822 7.073027 8.937549 39 H 9.474430 7.431513 9.504818 5.043050 8.090303 40 H 7.148883 6.492179 7.568896 2.793619 5.629331 41 H 3.371588 5.130841 4.097435 3.183119 4.515254 42 H 3.388301 7.799218 4.633750 6.936437 6.027116 43 H 2.134140 7.886953 3.953716 6.557464 4.531860 44 H 2.794307 5.163741 2.702656 3.624927 2.584374 45 H 4.097349 4.598150 3.802285 2.518482 3.092139 46 H 4.288876 7.309292 6.166501 2.639749 3.062588 47 H 4.445067 8.540074 6.762526 3.911768 2.517418 48 H 3.114821 7.778874 5.645972 3.739063 2.483934 36 37 38 39 40 36 H 0.000000 37 H 2.308054 0.000000 38 H 4.710677 2.465383 0.000000 39 H 6.291381 4.959237 4.300435 0.000000 40 H 4.750264 4.297175 4.959274 2.480287 0.000000 41 H 8.262674 8.872319 10.181469 7.466011 5.549666 42 H 11.071077 12.230014 13.941059 11.685635 9.576811 43 H 9.652307 11.090211 13.088680 11.588791 9.266660 44 H 5.964866 7.006318 8.970486 8.260254 6.069909 45 H 4.832461 5.467837 7.272413 6.597955 4.534539 46 H 5.804914 6.866421 8.445378 6.361291 4.015573 47 H 5.384097 6.970170 8.869903 7.530181 5.134308 48 H 6.708577 8.107233 9.922415 8.078613 5.686609 41 42 43 44 45 41 H 0.000000 42 H 4.286734 0.000000 43 H 4.957021 2.530227 0.000000 44 H 4.476750 5.957687 4.499998 0.000000 45 H 4.551847 7.167314 6.063588 1.778644 0.000000 46 H 3.523528 6.482590 6.128786 4.754406 4.373785 47 H 4.898114 6.915884 6.024799 4.920397 4.846462 48 H 3.520125 5.188641 4.626805 4.443788 4.750628 46 47 48 46 H 0.000000 47 H 1.776743 0.000000 48 H 1.775666 1.773215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361756 0.0722818 0.0650201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8265660294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.003685 0.001510 -0.001243 Rot= 1.000000 -0.000040 -0.000026 0.000094 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 3.66D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1276 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2250 853. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816882 A.U. after 8 cycles NFock= 8 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 -0.000005279 0.000003725 -0.000014407 2 9 0.000032195 -0.000028297 -0.000018573 3 9 0.000070418 -0.000018161 -0.000038725 4 8 0.000031411 -0.000045621 0.000017244 5 7 0.000040392 0.000130617 -0.000035680 6 7 -0.000002539 -0.000034123 0.000057153 7 7 0.000063131 0.000064829 -0.000041328 8 7 0.000017795 -0.000023855 0.000003314 9 7 0.000057186 0.000037252 0.000023048 10 6 -0.000084087 -0.000038446 -0.000005572 11 6 -0.000006993 -0.000069747 0.000012191 12 6 -0.000046129 -0.000095365 -0.000007367 13 6 -0.000037953 0.000123890 -0.000059351 14 6 -0.000067029 -0.000060317 -0.000032064 15 6 0.000060271 0.000014453 0.000009295 16 6 -0.000007963 0.000039380 -0.000001285 17 6 0.000003917 0.000013724 -0.000028680 18 6 0.000011771 -0.000009762 0.000004259 19 6 -0.000080426 -0.000082303 -0.000018936 20 6 0.000009867 -0.000010468 0.000008595 21 6 -0.000019246 0.000008946 -0.000038722 22 6 0.000062024 -0.000030404 0.000035877 23 6 -0.000012815 0.000064661 -0.000012667 24 6 0.000051433 -0.000023061 0.000030275 25 6 -0.000037947 0.000015230 -0.000001519 26 6 -0.000019867 -0.000002077 0.000043533 27 6 0.000013725 0.000017133 -0.000030684 28 6 -0.000073343 0.000020374 0.000090199 29 6 -0.000006561 -0.000009214 -0.000005322 30 6 0.000002148 0.000006148 -0.000024928 31 6 -0.000023312 0.000005634 0.000066172 32 1 -0.000007268 0.000006510 -0.000003728 33 1 -0.000008411 0.000010492 0.000021352 34 1 0.000024388 -0.000003407 0.000020510 35 1 -0.000010505 -0.000021137 0.000002150 36 1 0.000005270 -0.000000778 -0.000006210 37 1 0.000003636 -0.000010457 -0.000006281 38 1 0.000001378 0.000001253 -0.000012466 39 1 -0.000011521 0.000009053 0.000004447 40 1 -0.000007991 0.000004272 0.000002619 41 1 0.000010406 -0.000006063 -0.000009912 42 1 -0.000005041 0.000006263 -0.000000448 43 1 0.000008979 -0.000000245 -0.000004863 44 1 0.000012462 0.000006886 0.000010292 45 1 0.000015587 0.000010575 -0.000005065 46 1 -0.000016790 -0.000011958 -0.000009757 47 1 -0.000011241 0.000003834 -0.000000182 48 1 0.000000469 0.000010131 0.000012195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130617 RMS 0.000034844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104436 RMS 0.000018509 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= -6.24D-07 DEPred=-8.19D-07 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.36D-02 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00302 0.00308 0.00761 0.00986 Eigenvalues --- 0.01079 0.01107 0.01251 0.01561 0.01619 Eigenvalues --- 0.01734 0.01794 0.01855 0.02096 0.02099 Eigenvalues --- 0.02120 0.02153 0.02158 0.02185 0.02186 Eigenvalues --- 0.02201 0.02206 0.02209 0.02216 0.02220 Eigenvalues --- 0.02233 0.02243 0.02255 0.02265 0.02268 Eigenvalues --- 0.02363 0.02449 0.02509 0.02534 0.02569 Eigenvalues --- 0.03080 0.04283 0.04516 0.04837 0.05151 Eigenvalues --- 0.05488 0.05603 0.05667 0.05752 0.05862 Eigenvalues --- 0.07010 0.07984 0.08162 0.09458 0.12702 Eigenvalues --- 0.15646 0.15887 0.15979 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16023 0.16111 0.16403 0.17206 Eigenvalues --- 0.18726 0.19063 0.20655 0.22028 0.22224 Eigenvalues --- 0.22538 0.22909 0.23422 0.23561 0.23813 Eigenvalues --- 0.24206 0.24590 0.24635 0.24815 0.24981 Eigenvalues --- 0.25000 0.25008 0.25207 0.25377 0.25945 Eigenvalues --- 0.26591 0.28417 0.29024 0.29493 0.30605 Eigenvalues --- 0.30999 0.33024 0.34361 0.34487 0.34544 Eigenvalues --- 0.34620 0.34689 0.34798 0.35053 0.35368 Eigenvalues --- 0.35412 0.35493 0.35530 0.35547 0.35597 Eigenvalues --- 0.35641 0.35747 0.35805 0.36059 0.37143 Eigenvalues --- 0.37710 0.39525 0.39842 0.41911 0.42544 Eigenvalues --- 0.43192 0.43311 0.45059 0.45791 0.46577 Eigenvalues --- 0.46722 0.46909 0.47000 0.47201 0.47488 Eigenvalues --- 0.47770 0.48116 0.49985 0.50722 0.52699 Eigenvalues --- 0.53138 0.53821 0.54255 0.56683 0.60023 Eigenvalues --- 0.64484 0.66637 1.29521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.65676470D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88855 0.54131 -0.08830 -0.24453 -0.17367 RFO-DIIS coefs: -0.04249 0.05255 0.02900 0.02905 0.00852 Iteration 1 RMS(Cart)= 0.00168093 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27898 -0.00002 0.00012 -0.00013 -0.00001 3.27897 R2 3.24545 -0.00000 -0.00008 0.00005 -0.00002 3.24543 R3 2.55910 -0.00004 -0.00001 -0.00002 -0.00004 2.55906 R4 2.53717 0.00008 -0.00006 0.00009 0.00003 2.53720 R5 2.65368 0.00008 -0.00013 0.00018 0.00004 2.65372 R6 1.84015 0.00002 -0.00010 0.00008 -0.00002 1.84013 R7 2.54726 -0.00001 0.00019 -0.00022 -0.00003 2.54723 R8 2.54348 -0.00003 -0.00004 0.00006 0.00002 2.54350 R9 2.73750 0.00004 0.00019 -0.00011 0.00007 2.73758 R10 2.49340 -0.00002 0.00001 -0.00003 -0.00002 2.49338 R11 2.56912 0.00003 0.00004 0.00002 0.00006 2.56918 R12 2.49364 0.00002 0.00021 -0.00021 0.00000 2.49364 R13 2.45883 0.00003 0.00001 0.00003 0.00004 2.45887 R14 2.61007 -0.00000 0.00010 -0.00008 0.00002 2.61009 R15 2.18774 0.00004 0.00004 -0.00001 0.00003 2.18778 R16 2.04202 -0.00001 0.00007 -0.00008 -0.00001 2.04201 R17 2.04383 -0.00001 0.00001 -0.00002 -0.00001 2.04381 R18 2.92956 -0.00002 0.00035 -0.00030 0.00005 2.92962 R19 2.06243 -0.00001 -0.00009 0.00004 -0.00005 2.06238 R20 2.06273 -0.00001 -0.00005 0.00003 -0.00002 2.06271 R21 2.94794 0.00004 0.00020 -0.00000 0.00019 2.94814 R22 2.88026 -0.00006 0.00023 -0.00026 -0.00004 2.88022 R23 2.90010 -0.00003 -0.00001 -0.00004 -0.00005 2.90005 R24 2.84708 -0.00003 0.00016 -0.00021 -0.00005 2.84704 R25 2.06579 -0.00000 -0.00010 0.00005 -0.00005 2.06574 R26 2.06341 -0.00001 0.00001 -0.00002 -0.00001 2.06339 R27 2.06378 0.00001 -0.00009 0.00007 -0.00002 2.06376 R28 2.06418 -0.00001 0.00006 -0.00006 -0.00000 2.06418 R29 2.58310 0.00001 0.00000 0.00002 0.00002 2.58312 R30 2.04052 -0.00001 0.00006 -0.00005 0.00001 2.04053 R31 2.78605 0.00002 -0.00004 0.00007 0.00003 2.78608 R32 2.71821 0.00000 -0.00016 0.00010 -0.00006 2.71815 R33 2.64714 -0.00001 0.00019 -0.00013 0.00006 2.64720 R34 2.64594 -0.00002 0.00024 -0.00018 0.00006 2.64600 R35 2.61884 0.00004 -0.00012 0.00013 0.00001 2.61885 R36 2.04993 -0.00001 -0.00001 -0.00001 -0.00002 2.04991 R37 2.64532 -0.00004 0.00024 -0.00019 0.00004 2.64536 R38 2.04858 -0.00001 0.00003 -0.00004 -0.00001 2.04857 R39 2.64344 -0.00001 0.00014 -0.00011 0.00003 2.64347 R40 2.62100 0.00004 -0.00013 0.00013 0.00000 2.62100 R41 2.04877 -0.00002 0.00006 -0.00006 -0.00000 2.04877 R42 2.04812 -0.00000 -0.00000 -0.00001 -0.00001 2.04811 R43 2.63464 0.00001 0.00004 -0.00002 0.00002 2.63466 R44 2.63586 -0.00003 0.00000 -0.00003 -0.00003 2.63583 R45 2.62025 -0.00004 0.00009 -0.00010 -0.00001 2.62024 R46 2.04524 0.00001 -0.00001 0.00002 0.00002 2.04526 R47 2.61840 0.00000 0.00008 -0.00004 0.00004 2.61844 R48 2.62919 -0.00001 -0.00005 0.00002 -0.00003 2.62916 R49 2.04711 0.00000 0.00003 -0.00001 0.00002 2.04712 R50 2.61653 0.00003 -0.00000 0.00003 0.00003 2.61656 R51 2.04777 -0.00001 0.00000 -0.00001 -0.00001 2.04776 A1 1.56208 -0.00002 0.00019 -0.00020 -0.00002 1.56206 A2 1.87089 0.00004 -0.00048 0.00063 0.00015 1.87104 A3 1.91389 0.00003 -0.00040 0.00046 0.00006 1.91395 A4 2.10961 -0.00007 0.00022 -0.00039 -0.00017 2.10944 A5 2.25754 0.00003 0.00020 -0.00010 0.00010 2.25764 A6 1.79013 -0.00004 0.00080 -0.00088 -0.00008 1.79005 A7 1.78706 -0.00006 0.00062 -0.00070 -0.00008 1.78698 A8 1.95502 -0.00001 -0.00010 0.00003 -0.00007 1.95495 A9 2.00699 0.00006 -0.00089 0.00098 0.00009 2.00708 A10 2.12397 -0.00002 0.00044 -0.00049 -0.00005 2.12392 A11 2.15220 -0.00003 0.00045 -0.00049 -0.00004 2.15216 A12 1.92667 0.00001 -0.00013 0.00014 0.00001 1.92668 A13 2.14303 -0.00001 -0.00015 0.00007 -0.00008 2.14295 A14 2.21346 -0.00000 0.00029 -0.00021 0.00007 2.21353 A15 1.94508 -0.00003 0.00004 -0.00017 -0.00014 1.94495 A16 1.90426 0.00000 0.00035 -0.00027 0.00009 1.90435 A17 1.85848 -0.00001 0.00008 -0.00010 -0.00002 1.85846 A18 1.93128 0.00002 0.00007 0.00008 0.00015 1.93143 A19 1.91826 0.00002 -0.00021 0.00020 -0.00001 1.91825 A20 1.90474 -0.00000 -0.00035 0.00027 -0.00008 1.90466 A21 1.91389 -0.00001 0.00008 -0.00014 -0.00007 1.91383 A22 1.93166 -0.00001 -0.00009 0.00006 -0.00003 1.93163 A23 1.86622 0.00001 0.00005 0.00000 0.00006 1.86628 A24 1.92023 0.00002 0.00003 0.00007 0.00010 1.92033 A25 1.90590 -0.00001 0.00009 -0.00013 -0.00004 1.90586 A26 1.92508 -0.00001 -0.00016 0.00014 -0.00002 1.92506 A27 1.93746 0.00001 -0.00021 0.00016 -0.00005 1.93741 A28 1.92833 -0.00003 0.00004 -0.00030 -0.00026 1.92807 A29 1.88681 0.00001 -0.00000 0.00014 0.00013 1.88695 A30 1.91057 0.00003 0.00038 -0.00015 0.00023 1.91080 A31 1.91035 -0.00001 -0.00018 0.00013 -0.00004 1.91031 A32 1.88949 0.00000 -0.00004 0.00003 -0.00001 1.88948 A33 1.91623 0.00004 -0.00008 0.00022 0.00014 1.91638 A34 1.92535 -0.00002 -0.00007 -0.00004 -0.00011 1.92524 A35 1.92865 -0.00002 0.00007 -0.00014 -0.00007 1.92857 A36 1.90037 -0.00001 0.00002 -0.00002 -0.00000 1.90036 A37 1.89840 0.00000 0.00006 0.00000 0.00006 1.89846 A38 1.89430 0.00001 0.00001 -0.00002 -0.00001 1.89429 A39 1.98758 0.00002 -0.00011 0.00016 0.00005 1.98763 A40 2.13488 -0.00002 0.00013 -0.00005 0.00009 2.13496 A41 2.16053 0.00000 -0.00001 -0.00012 -0.00013 2.16040 A42 1.92598 0.00003 -0.00024 0.00024 0.00001 1.92599 A43 2.11048 -0.00001 0.00013 -0.00013 -0.00000 2.11048 A44 2.24646 -0.00002 0.00011 -0.00012 -0.00001 2.24644 A45 1.99404 -0.00002 0.00025 -0.00022 0.00003 1.99407 A46 2.08473 0.00001 -0.00012 0.00011 -0.00001 2.08472 A47 2.20432 0.00001 -0.00013 0.00011 -0.00002 2.20430 A48 2.11094 0.00002 -0.00006 0.00008 0.00002 2.11097 A49 2.09072 -0.00000 -0.00010 0.00005 -0.00005 2.09067 A50 2.08152 -0.00001 0.00016 -0.00014 0.00002 2.08155 A51 2.10537 0.00001 -0.00010 0.00009 -0.00002 2.10535 A52 2.09763 -0.00000 0.00015 -0.00012 0.00004 2.09767 A53 2.08002 -0.00000 -0.00005 0.00003 -0.00002 2.08001 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0.00051 0.00082 3.09239 D61 -1.09723 0.00001 0.00025 0.00059 0.00084 -1.09639 D62 0.99755 -0.00000 0.00025 0.00045 0.00071 0.99825 D63 2.35670 -0.00001 -0.00262 0.00016 -0.00246 2.35424 D64 -0.80761 -0.00001 -0.00181 -0.00026 -0.00208 -0.80969 D65 -1.78767 -0.00001 -0.00260 0.00006 -0.00254 -1.79021 D66 1.33121 -0.00001 -0.00180 -0.00037 -0.00216 1.32904 D67 0.29364 -0.00001 -0.00262 0.00016 -0.00246 0.29118 D68 -2.87067 -0.00001 -0.00181 -0.00027 -0.00209 -2.87275 D69 -0.01268 0.00000 -0.00023 0.00052 0.00029 -0.01239 D70 -3.13965 0.00000 0.00003 0.00019 0.00022 -3.13943 D71 3.10377 0.00000 -0.00022 0.00024 0.00002 3.10378 D72 -0.02320 0.00000 0.00004 -0.00009 -0.00006 -0.02326 D73 2.85642 0.00000 0.00037 -0.00006 0.00030 2.85672 D74 -0.28685 0.00000 0.00030 0.00004 0.00034 -0.28651 D75 -0.30048 0.00000 0.00010 0.00028 0.00038 -0.30010 D76 2.83944 0.00000 0.00003 0.00039 0.00042 2.83986 D77 3.12779 0.00000 -0.00011 0.00017 0.00006 3.12785 D78 -0.03314 0.00000 0.00008 0.00006 0.00014 -0.03300 D79 -0.01214 0.00000 -0.00005 0.00007 0.00002 -0.01212 D80 3.11012 0.00000 0.00014 -0.00004 0.00010 3.11021 D81 -3.13125 -0.00000 0.00005 -0.00012 -0.00007 -3.13132 D82 0.00293 -0.00000 -0.00003 -0.00003 -0.00006 0.00287 D83 0.00870 -0.00000 -0.00001 -0.00002 -0.00003 0.00866 D84 -3.14031 -0.00000 -0.00009 0.00007 -0.00002 -3.14033 D85 0.00705 -0.00000 0.00005 -0.00006 -0.00000 0.00705 D86 3.13908 -0.00000 0.00015 -0.00012 0.00003 3.13911 D87 -3.11540 -0.00000 -0.00014 0.00005 -0.00008 -3.11548 D88 0.01663 -0.00000 -0.00004 -0.00000 -0.00005 0.01658 D89 3.13945 0.00000 0.00010 -0.00006 0.00004 3.13949 D90 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00156 D91 0.00736 0.00000 0.00001 -0.00000 0.00001 0.00737 D92 -3.13053 0.00000 -0.00010 0.00006 -0.00004 -3.13056 D93 3.14035 -0.00000 -0.00016 0.00011 -0.00005 3.14029 D94 0.00192 -0.00000 -0.00003 0.00000 -0.00003 0.00189 D95 -0.00495 -0.00000 -0.00005 0.00005 -0.00001 -0.00496 D96 3.13980 -0.00000 0.00008 -0.00006 0.00002 3.13982 D97 -0.00024 0.00000 0.00006 -0.00004 0.00003 -0.00022 D98 -3.13437 -0.00000 0.00014 -0.00012 0.00001 -3.13435 D99 3.13816 0.00000 -0.00007 0.00007 0.00000 3.13817 D100 0.00404 -0.00000 0.00001 -0.00002 -0.00001 0.00403 D101 -3.10971 0.00000 -0.00008 0.00001 -0.00007 -3.10978 D102 0.02488 0.00000 -0.00008 0.00012 0.00004 0.02492 D103 0.00004 -0.00000 0.00043 -0.00036 0.00007 0.00011 D104 3.13464 0.00000 0.00042 -0.00026 0.00017 3.13481 D105 -0.02094 -0.00001 0.00040 -0.00041 -0.00001 -0.02095 D106 3.10772 0.00000 -0.00010 0.00016 0.00007 3.10779 D107 -3.13023 -0.00001 -0.00012 -0.00003 -0.00015 -3.13038 D108 -0.00156 0.00000 -0.00061 0.00054 -0.00007 -0.00163 D109 3.14091 0.00000 -0.00020 0.00019 -0.00000 3.14090 D110 0.00153 -0.00000 0.00005 -0.00010 -0.00005 0.00148 D111 0.00634 -0.00000 -0.00019 0.00009 -0.00011 0.00623 D112 -3.13304 -0.00001 0.00005 -0.00020 -0.00015 -3.13319 D113 -3.14095 0.00000 -0.00011 0.00010 -0.00002 -3.14096 D114 -0.00029 -0.00000 0.00012 -0.00015 -0.00004 -0.00033 D115 -0.00157 0.00000 -0.00036 0.00039 0.00003 -0.00154 D116 3.13908 0.00000 -0.00012 0.00014 0.00001 3.13909 D117 0.00006 -0.00000 0.00018 -0.00021 -0.00003 0.00003 D118 3.14059 -0.00000 0.00017 -0.00019 -0.00002 3.14057 D119 -3.14058 0.00000 -0.00006 0.00005 -0.00001 -3.14059 D120 -0.00005 0.00000 -0.00007 0.00007 0.00000 -0.00005 D121 3.13035 0.00001 -0.00018 0.00031 0.00013 3.13049 D122 0.00152 -0.00000 0.00031 -0.00026 0.00005 0.00158 D123 -0.01020 0.00001 -0.00017 0.00029 0.00012 -0.01008 D124 -3.13903 -0.00000 0.00032 -0.00028 0.00004 -3.13899 Item Value Threshold Converged? Maximum Force 0.000104 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.008957 0.000006 NO RMS Displacement 0.001681 0.000004 NO Predicted change in Energy=-3.637807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964072 7.938072 6.657744 2 9 0 -2.020451 10.799507 2.892451 3 9 0 2.339760 9.546625 -0.066042 4 8 0 1.107672 8.409768 4.429685 5 7 0 1.138252 11.161864 5.060432 6 7 0 2.178293 10.889990 5.873658 7 7 0 2.718018 12.536141 4.423050 8 7 0 -0.481110 7.356123 6.489726 9 7 0 3.709870 4.234303 12.048487 10 6 0 3.098561 11.738276 5.455996 11 6 0 1.479403 12.139289 4.200274 12 6 0 -0.085110 10.389568 5.135058 13 6 0 -0.045173 9.170960 4.177568 14 6 0 -1.328953 8.303997 4.362381 15 6 0 -1.300155 7.075498 3.443098 16 6 0 -1.460847 7.856572 5.794938 17 6 0 -2.195768 7.250310 8.031128 18 6 0 -0.875655 7.012511 7.767996 19 6 0 2.936903 4.706688 11.327589 20 6 0 0.107944 6.427474 8.697468 21 6 0 -0.142284 6.379707 10.074947 22 6 0 0.779849 5.813613 10.940827 23 6 0 1.975663 5.292881 10.432411 24 6 0 2.241974 5.343719 9.060070 25 6 0 1.310415 5.908831 8.201851 26 6 0 0.055769 9.666419 2.739739 27 6 0 1.169655 9.360693 1.958974 28 6 0 1.257105 9.854020 0.666088 29 6 0 0.274481 10.651921 0.102403 30 6 0 -0.841638 10.963288 0.872483 31 6 0 -0.928669 10.468639 2.162806 32 1 0 4.075396 11.787714 5.915363 33 1 0 0.800855 12.522546 3.450332 34 1 0 0.990899 7.990045 5.300546 35 1 0 -2.195517 8.923017 4.115731 36 1 0 -2.752720 7.042765 8.932626 37 1 0 -1.055812 6.803285 10.478392 38 1 0 0.585522 5.779594 12.006783 39 1 0 3.171257 4.939641 8.674632 40 1 0 1.506033 5.946098 7.136491 41 1 0 1.962945 8.746664 2.365225 42 1 0 0.386313 11.016930 -0.911394 43 1 0 -1.643444 11.583235 0.489046 44 1 0 -0.931381 11.037080 4.899198 45 1 0 -0.173126 10.047903 6.168003 46 1 0 -0.409494 6.478960 3.650732 47 1 0 -2.185580 6.457849 3.608017 48 1 0 -1.281209 7.382417 2.394956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.822413 0.000000 3 F 8.713632 5.416072 0.000000 4 O 4.665388 4.226003 4.798129 0.000000 5 N 5.456491 3.848227 5.507572 2.823616 0.000000 6 N 5.981014 5.150266 6.091858 3.063134 1.347938 7 N 7.643444 5.273682 5.406684 4.429470 2.188734 8 N 2.555777 5.212184 7.465501 2.806807 4.375943 9 N 9.344490 12.640074 13.298863 9.069293 10.170409 10 C 7.255430 5.801494 5.989325 4.011972 2.081234 11 C 6.590437 3.969181 5.065923 3.755015 1.345963 12 C 4.076374 2.990465 5.800172 2.416586 1.448663 13 C 4.023836 2.864509 4.882341 1.404289 2.478637 14 C 2.841867 2.977656 5.883409 2.439848 3.839502 15 C 3.721103 3.832790 5.627567 2.924254 5.025931 16 C 1.735155 4.171146 7.186931 2.960951 4.268462 17 C 1.717408 6.247683 9.560766 5.022694 5.936411 18 C 2.539844 6.278761 8.839275 4.126770 5.348257 19 C 8.189676 11.526030 12.393401 8.039898 9.175058 20 C 3.984929 7.572514 9.566044 4.810708 6.058383 21 C 4.697687 8.640046 10.910067 6.128011 7.046570 22 C 6.072484 9.873053 11.726886 7.017297 7.956838 23 C 6.756191 10.155927 11.333332 6.819172 8.000273 24 C 6.293231 9.272186 10.047881 5.668136 7.146056 25 C 4.977280 7.950038 9.091268 4.530455 6.123112 26 C 5.239980 2.370211 3.619858 2.354058 2.965424 27 C 6.417943 3.621926 2.346147 2.648115 3.586676 28 C 7.575562 4.073452 1.342627 4.033963 4.586376 29 C 7.799084 3.615642 2.348495 4.944374 5.058478 30 C 6.864831 2.344503 3.606807 4.793116 4.636628 31 C 5.545368 1.354195 4.062081 3.677551 3.626150 32 H 8.057604 6.875602 6.619073 4.735519 3.122405 33 H 6.743855 3.352590 4.856873 4.238893 2.134881 34 H 4.181684 4.770769 5.748272 0.973757 3.184306 35 H 2.832424 2.246837 6.200391 3.357537 4.125399 36 H 2.453840 7.150738 10.638548 6.086691 6.862982 37 H 4.418885 8.628258 11.412314 6.621806 7.291462 38 H 6.772803 10.726681 12.767967 8.037591 8.804892 39 H 7.120441 9.732702 9.915395 5.858305 7.477406 40 H 4.917214 7.348711 8.095392 3.681734 5.625789 41 H 6.584455 4.512159 2.587080 2.259865 3.711799 42 H 8.831551 4.506553 2.586962 5.987051 6.020725 43 H 7.285885 2.555919 4.507973 5.759182 5.367771 44 H 4.102215 2.295549 6.129880 3.358712 2.079651 45 H 3.532792 3.834939 6.740117 2.710291 2.046297 46 H 4.206781 4.673040 5.548277 2.576157 5.129558 47 H 3.478210 4.403329 6.596814 3.915436 5.940129 48 H 4.616508 3.531358 4.883823 3.301867 5.219461 6 7 8 9 10 6 N 0.000000 7 N 2.259508 0.000000 8 N 4.465443 6.429475 0.000000 9 N 9.207193 11.315987 7.629540 0.000000 10 C 1.319441 1.359550 5.752035 10.007209 0.000000 11 C 2.202137 1.319579 5.653661 11.360379 2.087899 12 C 2.432888 3.601702 3.345703 10.004232 3.472431 13 C 3.282620 4.361185 2.971490 10.021092 4.255415 14 C 4.612168 5.855997 2.478487 10.051286 5.709041 15 C 5.705924 6.850156 3.167259 10.354973 6.718776 16 C 4.738266 6.422099 1.301178 8.886170 5.997559 17 C 6.085587 8.068676 2.308066 7.753195 7.402910 18 C 5.286773 7.390104 1.381198 6.860618 6.593375 19 C 8.279739 10.441307 6.489008 1.157721 9.162148 20 C 5.672239 7.899300 2.466474 5.386390 6.903300 21 C 6.586241 8.833286 3.731219 4.830808 7.781520 22 C 7.307630 9.561919 4.876643 3.508012 8.400085 23 C 7.221560 9.440780 5.083056 2.596105 8.220020 24 C 6.396750 8.570852 4.251073 3.509438 7.390092 25 C 5.566475 7.757700 2.869771 4.833015 6.687273 26 C 3.977899 4.261034 4.437129 11.380383 4.574847 27 C 4.322135 4.307269 5.222168 11.598742 4.647875 28 C 5.388934 4.841777 6.570818 12.928893 5.466681 29 C 6.081823 5.309346 7.227109 13.989162 6.149517 30 C 5.842697 5.267974 6.685435 13.816603 6.093797 31 C 4.858104 4.762520 5.348861 12.574167 5.354966 32 H 2.099202 2.151654 6.382056 9.736674 1.080587 33 H 3.230338 2.149857 6.129705 12.291689 3.149162 34 H 3.185600 4.941652 1.995700 8.187374 4.302981 35 H 5.107789 6.106713 3.321175 10.944690 6.144043 36 H 6.962279 8.968971 3.350547 7.704616 8.268753 37 H 6.954436 9.152847 4.067600 5.637073 8.175416 38 H 8.140534 10.378413 5.836186 3.485859 9.205111 39 H 6.651172 8.717120 4.894178 3.488625 7.522389 40 H 5.146723 7.229131 2.520955 5.649322 6.237751 41 H 4.116956 4.377775 4.991846 10.824911 4.448846 42 H 7.018849 6.016739 8.302440 15.000285 6.958468 43 H 6.639301 5.950359 7.431532 14.706646 6.868861 44 H 3.262098 3.973917 4.035092 10.905564 4.128212 45 H 2.514939 4.194627 2.728377 9.135409 3.750766 46 H 5.576310 6.860557 2.972278 9.619248 6.574636 47 H 6.619698 7.852082 3.466463 10.532902 7.695459 48 H 6.030970 6.831388 4.172289 11.314245 6.893900 11 12 13 14 15 11 C 0.000000 12 C 2.526469 0.000000 13 C 3.337039 1.550287 0.000000 14 C 4.756323 2.548290 1.560086 0.000000 15 C 5.825911 3.914349 2.550565 1.534640 0.000000 16 C 5.434123 2.957053 2.519451 1.506587 2.483355 17 C 7.216955 4.764141 4.812887 3.914247 4.677896 18 C 6.675237 4.354519 4.270805 3.670371 4.346138 19 C 10.400311 8.931692 8.941214 8.924812 9.259002 20 C 7.398005 5.331625 5.289580 4.937508 5.478237 21 C 8.385370 6.362763 6.525305 6.143654 6.768029 22 C 9.270308 7.442746 7.595664 7.343365 7.882557 23 C 9.271414 7.634458 7.631929 7.538737 7.922071 24 C 8.389214 6.803061 6.611932 6.601746 6.862661 25 C 7.406739 5.606221 5.354807 5.238760 5.551749 26 C 3.205462 2.506062 1.524146 2.531130 3.007676 27 C 3.583291 3.566586 2.536526 3.624364 3.677594 28 C 4.214540 4.696813 3.806966 4.769995 4.687381 29 C 4.522903 5.052303 4.347689 5.121637 5.141062 30 C 4.224264 4.367040 3.843226 4.414600 4.683290 31 C 3.569477 3.090652 2.554174 3.111918 3.645621 32 H 3.131184 4.457970 5.181354 6.614758 7.563969 33 H 1.081540 2.858817 3.532388 4.812907 5.838204 34 H 4.320355 2.634938 1.931085 2.521990 3.087950 35 H 4.884321 2.764710 2.165474 1.093141 2.160424 36 H 8.141289 5.721779 5.871167 4.950248 5.678551 37 H 8.620616 6.508065 6.806443 6.303359 7.044798 38 H 10.108725 8.301940 8.555452 8.274944 8.864077 39 H 8.643910 7.268715 6.962260 7.082816 7.205856 40 H 6.854028 5.126588 4.643405 4.614382 4.774033 41 H 3.887304 3.816497 2.738093 3.875717 3.821312 42 H 5.346372 6.097164 5.430591 6.173722 6.110699 43 H 4.882068 5.043677 4.688148 5.084785 5.400367 44 H 2.741394 1.091365 2.188269 2.813535 4.236786 45 H 3.313110 1.091538 2.178814 2.763587 4.186943 46 H 5.992434 4.195392 2.767156 2.163934 1.091901 47 H 6.786873 4.711927 3.502385 2.170516 1.092093 48 H 5.788609 4.240492 2.811472 2.173097 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.430681 0.000000 18 C 2.224376 1.366926 0.000000 19 C 7.737713 6.609159 5.702905 0.000000 20 C 3.595568 2.535381 1.474332 4.228670 0.000000 21 C 4.715741 3.025218 2.502059 3.721492 1.400837 22 C 5.972819 4.402811 3.774242 2.455147 2.420938 23 C 6.315716 5.196010 4.264534 1.438384 2.790287 24 C 5.539531 4.938357 3.764829 2.455682 2.420762 25 C 4.155336 3.757929 2.487014 3.723016 1.400201 26 C 3.861336 6.237452 5.761436 10.327198 6.781447 27 C 4.888409 7.256090 6.591054 10.609141 7.425517 28 C 6.138580 8.540811 7.941029 11.957607 8.807091 29 C 6.574975 8.974285 8.563261 12.978409 9.578561 30 C 5.853688 8.177168 7.947194 12.756632 9.094268 31 C 4.505385 6.811783 6.585271 11.495041 7.752896 32 H 6.791051 8.024463 7.123744 8.984947 7.225853 33 H 5.690676 7.599995 7.198153 11.300510 8.072327 34 H 2.504655 4.261237 3.244674 7.133905 3.841915 35 H 2.120562 4.257733 4.327945 9.804594 5.703156 36 H 3.489457 1.079800 2.209220 6.600373 2.935521 37 H 4.817490 2.736500 2.724423 4.588968 2.160383 38 H 6.862105 5.069952 4.649994 2.672345 3.405789 39 H 6.185265 5.878626 4.636408 2.673457 3.405591 40 H 3.775189 4.025504 2.684860 4.598785 2.150122 41 H 4.927225 7.185850 6.344673 9.878966 6.994067 42 H 7.640337 10.041079 9.641563 14.004191 10.652268 43 H 6.486436 8.715636 8.629260 13.628664 9.850250 44 H 3.346389 5.074179 4.942698 9.816399 6.062633 45 H 2.568917 3.922862 3.502447 8.051223 4.425461 46 H 2.756951 4.793082 4.177780 8.559991 5.073454 47 H 2.695234 4.493552 4.396473 9.428584 5.582445 48 H 3.437582 5.711419 5.401006 10.234448 6.524057 21 22 23 24 25 21 C 0.000000 22 C 1.385836 0.000000 23 C 2.407213 1.399864 0.000000 24 C 2.790687 2.428138 1.398866 0.000000 25 C 2.416723 2.791515 2.407768 1.386974 0.000000 26 C 8.040335 9.089898 9.054890 7.963154 6.747464 27 C 8.745083 9.664750 9.433762 8.228701 7.135031 28 C 10.126983 11.050924 10.802842 9.579756 8.506179 29 C 10.857125 11.880070 11.761055 10.596596 9.443046 30 C 10.304546 11.424532 11.466600 10.398308 9.159613 31 C 8.940903 10.081764 10.178899 9.159151 7.891477 32 H 8.021066 8.473830 8.185075 7.401060 6.887265 33 H 9.083475 10.055732 10.119173 9.223967 8.159523 34 H 5.164513 6.049311 5.880518 4.764688 3.584844 35 H 6.796797 8.068651 8.395063 7.546469 6.170353 36 H 2.925563 4.245319 5.260138 5.277307 4.281227 37 H 1.084767 2.136106 3.387223 3.875225 3.403193 38 H 2.149844 1.084059 2.155929 3.408363 3.875524 39 H 3.874820 3.408562 2.154997 1.084162 2.150717 40 H 3.396983 3.875289 3.392688 2.145839 1.083811 41 H 8.335124 9.140211 8.775436 7.515241 6.522676 42 H 11.936622 12.950077 12.805181 11.621484 10.487987 43 H 11.009981 12.181979 12.310037 11.291169 10.020554 44 H 7.007295 8.167876 8.489003 7.732878 6.498623 45 H 5.359182 6.451141 6.738895 6.027115 4.844518 46 H 6.430536 7.416381 7.286077 6.130253 4.898552 47 H 6.782503 7.935925 8.077465 7.111217 5.798854 48 H 7.828463 8.929782 8.920429 7.809792 6.527480 26 27 28 29 30 26 C 0.000000 27 C 1.394204 0.000000 28 C 2.403836 1.386569 0.000000 29 C 2.823932 2.432173 1.385618 0.000000 30 C 2.444147 2.791787 2.382812 1.391293 0.000000 31 C 1.394822 2.381608 2.719472 2.392995 1.384624 32 H 5.544536 5.476019 6.263931 7.037577 7.091371 33 H 3.036043 3.515321 3.883453 3.871038 3.431380 34 H 3.200380 3.616177 5.002347 5.883837 5.639691 35 H 2.741221 4.020889 4.968642 5.019642 4.063785 36 H 7.288555 8.330045 9.608200 10.008137 9.164532 37 H 8.325858 9.169162 10.532706 11.146428 10.470196 38 H 10.063109 10.682881 12.069107 12.866647 12.364470 39 H 8.201929 8.285660 9.589154 10.700681 10.642423 40 H 5.939317 6.211223 7.563064 8.552187 8.361911 41 H 2.150240 1.082303 2.147444 3.406065 3.873937 42 H 3.906905 3.405254 2.144548 1.083291 2.166323 43 H 3.409858 3.874779 3.381525 2.166858 1.083629 44 H 2.741613 3.983660 4.910023 4.961018 4.028391 45 H 3.457009 4.471157 5.688077 6.112012 5.415475 46 H 3.347578 3.695963 4.803820 5.520151 5.292884 47 H 4.009050 4.733229 5.660478 5.994287 5.439514 48 H 2.668905 3.179684 3.942188 4.285514 3.915838 31 32 33 34 35 31 C 0.000000 32 H 6.392364 0.000000 33 H 2.977836 4.164010 0.000000 34 H 4.435492 4.930965 4.899284 0.000000 35 H 2.794238 7.125274 4.730498 3.525262 0.000000 36 H 7.803476 8.845428 8.527101 5.301324 5.200798 37 H 9.088453 8.484991 9.249368 5.692760 6.802621 38 H 11.008352 9.240244 10.896175 7.072767 8.937785 39 H 9.475394 7.438221 9.508552 5.044143 8.090311 40 H 7.149735 6.497481 7.571970 2.795313 5.629256 41 H 3.371588 5.129710 4.096974 3.183309 4.515327 42 H 3.388289 7.797952 4.632858 6.936552 6.026798 43 H 2.134174 7.886182 3.952988 6.557539 4.531489 44 H 2.794812 5.163707 2.703047 3.625006 2.584787 45 H 4.097495 4.597902 3.802398 2.518376 3.093098 46 H 4.289640 7.309287 6.166850 2.639387 3.062600 47 H 4.444649 8.539973 6.761968 3.911816 2.516928 48 H 3.114955 7.777733 5.645329 3.738200 2.484043 36 37 38 39 40 36 H 0.000000 37 H 2.307865 0.000000 38 H 4.710616 2.465340 0.000000 39 H 6.291518 4.959318 4.300556 0.000000 40 H 4.750343 4.297223 4.959315 2.480282 0.000000 41 H 8.262659 8.872041 10.181377 7.467400 5.551299 42 H 11.070331 12.229544 13.940899 11.686797 9.577868 43 H 9.650928 11.089647 13.088499 11.589759 9.267419 44 H 5.961575 7.004850 8.969946 8.262222 6.071620 45 H 4.829939 5.466822 7.272233 6.600184 4.536778 46 H 5.805773 6.865848 8.444097 6.358526 4.012942 47 H 5.386579 6.971209 8.870080 7.528031 5.132254 48 H 6.709831 8.107289 9.921741 8.076257 5.684531 41 42 43 44 45 41 H 0.000000 42 H 4.286736 0.000000 43 H 4.957038 2.530187 0.000000 44 H 4.477070 5.958162 4.500529 0.000000 45 H 4.551609 7.167275 6.063797 1.778563 0.000000 46 H 3.524695 6.483785 6.129643 4.754734 4.373772 47 H 4.898313 6.915557 6.024241 4.920318 4.846854 48 H 3.519459 5.188667 4.627157 4.444116 4.750636 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775696 1.773198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2362202 0.0722682 0.0650224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8484841194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.001307 0.000770 -0.000643 Rot= 1.000000 -0.000021 -0.000012 0.000031 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1280 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2114 324. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816910 A.U. after 8 cycles NFock= 8 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 0.000011885 0.000025941 -0.000011241 2 9 0.000023070 -0.000008442 -0.000012682 3 9 0.000053918 -0.000011204 -0.000032520 4 8 0.000019566 -0.000026647 -0.000000322 5 7 -0.000015768 0.000114289 -0.000013739 6 7 0.000019024 -0.000018079 0.000020374 7 7 0.000052856 0.000030029 -0.000011756 8 7 -0.000007287 -0.000001336 0.000016421 9 7 -0.000010865 -0.000004135 0.000003008 10 6 -0.000041274 -0.000011316 0.000004094 11 6 -0.000021378 -0.000079194 0.000022138 12 6 -0.000018889 -0.000104505 -0.000029616 13 6 -0.000060334 0.000117730 -0.000047611 14 6 -0.000015917 -0.000046172 -0.000018839 15 6 0.000049272 0.000014320 0.000018497 16 6 -0.000006702 -0.000001826 -0.000011731 17 6 0.000000852 -0.000015143 -0.000030132 18 6 0.000019992 -0.000003361 0.000013625 19 6 0.000043868 0.000002458 0.000008851 20 6 0.000020767 -0.000010519 0.000013312 21 6 -0.000001826 0.000004021 -0.000062357 22 6 0.000066413 -0.000034493 -0.000000131 23 6 -0.000058984 0.000018854 -0.000003822 24 6 0.000022553 -0.000018179 0.000042763 25 6 -0.000055852 0.000028462 0.000012271 26 6 -0.000012954 -0.000022667 0.000025167 27 6 0.000018368 0.000008303 -0.000020598 28 6 -0.000079533 0.000021784 0.000086096 29 6 0.000020409 -0.000010097 -0.000020077 30 6 0.000003139 -0.000000973 -0.000009570 31 6 -0.000027253 0.000006874 0.000055164 32 1 -0.000002666 0.000009630 -0.000002649 33 1 -0.000003399 0.000013367 0.000010822 34 1 0.000012297 -0.000006165 0.000015953 35 1 -0.000008166 -0.000005303 -0.000000424 36 1 0.000005623 -0.000002387 -0.000008833 37 1 -0.000002006 -0.000003849 -0.000006828 38 1 0.000006894 -0.000003221 -0.000010377 39 1 -0.000010736 0.000006247 0.000010690 40 1 -0.000008660 0.000006746 -0.000001980 41 1 0.000008714 0.000000662 -0.000007652 42 1 -0.000005301 0.000004210 0.000004653 43 1 0.000004624 -0.000000599 -0.000003874 44 1 -0.000001849 0.000016356 -0.000010835 45 1 0.000018655 0.000006303 0.000006158 46 1 -0.000012405 -0.000005477 -0.000010045 47 1 -0.000015888 -0.000006840 0.000000133 48 1 0.000003135 0.000005544 0.000010051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117730 RMS 0.000029100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064058 RMS 0.000014298 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= -2.77D-07 DEPred=-3.64D-07 R= 7.61D-01 Trust test= 7.61D-01 RLast= 7.03D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00300 0.00312 0.00735 0.00979 Eigenvalues --- 0.01072 0.01108 0.01246 0.01548 0.01641 Eigenvalues --- 0.01727 0.01794 0.01865 0.02092 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02194 Eigenvalues --- 0.02205 0.02209 0.02215 0.02216 0.02233 Eigenvalues --- 0.02243 0.02252 0.02259 0.02267 0.02270 Eigenvalues --- 0.02368 0.02454 0.02490 0.02534 0.02925 Eigenvalues --- 0.03427 0.04434 0.04758 0.05031 0.05482 Eigenvalues --- 0.05557 0.05661 0.05687 0.05862 0.06036 Eigenvalues --- 0.07009 0.08056 0.08386 0.09412 0.12717 Eigenvalues --- 0.15600 0.15688 0.15982 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16009 0.16023 0.16181 0.16355 0.17078 Eigenvalues --- 0.18684 0.18951 0.20645 0.22019 0.22379 Eigenvalues --- 0.22603 0.22871 0.23428 0.23553 0.23764 Eigenvalues --- 0.24381 0.24585 0.24645 0.24877 0.24974 Eigenvalues --- 0.25001 0.25009 0.25200 0.25722 0.25992 Eigenvalues --- 0.26507 0.28517 0.29006 0.29590 0.30628 Eigenvalues --- 0.31384 0.32984 0.34189 0.34475 0.34568 Eigenvalues --- 0.34600 0.34664 0.34799 0.35054 0.35330 Eigenvalues --- 0.35373 0.35492 0.35531 0.35547 0.35556 Eigenvalues --- 0.35627 0.35710 0.35784 0.36078 0.36482 Eigenvalues --- 0.37458 0.39633 0.40040 0.41917 0.42547 Eigenvalues --- 0.43170 0.43339 0.44756 0.45793 0.46690 Eigenvalues --- 0.46725 0.46917 0.46994 0.47233 0.47539 Eigenvalues --- 0.47725 0.48107 0.50065 0.51250 0.52695 Eigenvalues --- 0.53420 0.53777 0.54531 0.56726 0.60263 Eigenvalues --- 0.64536 0.67547 1.29717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.62638335D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47051 -0.19606 -0.07014 -0.18481 -0.21590 RFO-DIIS coefs: 0.16034 0.06524 -0.02398 -0.00675 0.00154 Iteration 1 RMS(Cart)= 0.00116154 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27897 -0.00003 0.00002 -0.00008 -0.00005 3.27891 R2 3.24543 0.00000 -0.00003 0.00002 -0.00001 3.24542 R3 2.55906 -0.00003 -0.00003 -0.00003 -0.00006 2.55900 R4 2.53720 0.00006 0.00002 0.00007 0.00009 2.53729 R5 2.65372 0.00005 0.00005 0.00003 0.00009 2.65381 R6 1.84013 0.00002 -0.00004 0.00004 -0.00000 1.84013 R7 2.54723 0.00002 -0.00011 0.00013 0.00003 2.54726 R8 2.54350 -0.00004 0.00008 -0.00013 -0.00005 2.54345 R9 2.73758 0.00003 0.00006 0.00004 0.00010 2.73767 R10 2.49338 -0.00001 -0.00003 0.00001 -0.00002 2.49336 R11 2.56918 -0.00000 0.00008 -0.00005 0.00003 2.56921 R12 2.49364 0.00003 -0.00009 0.00015 0.00006 2.49370 R13 2.45887 0.00002 0.00003 0.00001 0.00004 2.45891 R14 2.61009 -0.00001 0.00000 -0.00000 0.00000 2.61009 R15 2.18778 -0.00000 0.00004 -0.00002 0.00002 2.18779 R16 2.04201 -0.00000 -0.00003 0.00003 -0.00000 2.04201 R17 2.04381 -0.00000 -0.00002 0.00001 -0.00001 2.04380 R18 2.92962 -0.00004 0.00006 -0.00012 -0.00006 2.92956 R19 2.06238 0.00001 -0.00006 0.00005 -0.00000 2.06238 R20 2.06271 0.00000 -0.00002 0.00001 -0.00001 2.06270 R21 2.94814 0.00000 0.00012 0.00000 0.00012 2.94826 R22 2.88022 -0.00006 0.00001 -0.00018 -0.00017 2.88005 R23 2.90005 -0.00002 -0.00004 -0.00006 -0.00010 2.89995 R24 2.84704 -0.00002 -0.00013 0.00007 -0.00007 2.84697 R25 2.06574 0.00000 -0.00007 0.00005 -0.00002 2.06571 R26 2.06339 -0.00001 -0.00001 -0.00003 -0.00003 2.06336 R27 2.06376 0.00002 -0.00004 0.00006 0.00002 2.06378 R28 2.06418 -0.00001 -0.00000 -0.00002 -0.00002 2.06417 R29 2.58312 -0.00000 0.00004 -0.00003 0.00001 2.58312 R30 2.04053 -0.00001 0.00001 -0.00002 -0.00001 2.04051 R31 2.78608 0.00001 0.00004 -0.00000 0.00004 2.78612 R32 2.71815 0.00003 -0.00008 0.00010 0.00002 2.71817 R33 2.64720 -0.00004 0.00008 -0.00011 -0.00003 2.64717 R34 2.64600 -0.00005 0.00008 -0.00013 -0.00005 2.64594 R35 2.61885 0.00004 0.00000 0.00006 0.00007 2.61892 R36 2.04991 -0.00000 -0.00002 0.00001 -0.00001 2.04990 R37 2.64536 -0.00006 0.00007 -0.00013 -0.00007 2.64529 R38 2.04857 -0.00001 -0.00000 -0.00002 -0.00003 2.04855 R39 2.64347 -0.00003 0.00004 -0.00007 -0.00003 2.64344 R40 2.62100 0.00004 -0.00000 0.00006 0.00006 2.62106 R41 2.04877 -0.00002 0.00000 -0.00004 -0.00003 2.04874 R42 2.04811 0.00000 -0.00002 0.00001 -0.00001 2.04810 R43 2.63466 0.00000 0.00002 0.00000 0.00003 2.63469 R44 2.63583 -0.00001 -0.00001 -0.00003 -0.00004 2.63579 R45 2.62024 -0.00004 -0.00000 -0.00006 -0.00007 2.62017 R46 2.04526 0.00000 0.00002 -0.00000 0.00002 2.04527 R47 2.61844 -0.00001 0.00005 -0.00004 0.00001 2.61844 R48 2.62916 0.00000 -0.00004 0.00002 -0.00002 2.62914 R49 2.04712 -0.00000 0.00002 -0.00002 0.00000 2.04713 R50 2.61656 0.00002 0.00003 0.00002 0.00005 2.61661 R51 2.04776 -0.00000 -0.00001 -0.00000 -0.00001 2.04775 A1 1.56206 -0.00001 -0.00008 0.00004 -0.00004 1.56202 A2 1.87104 0.00002 0.00024 -0.00006 0.00018 1.87122 A3 1.91395 0.00000 0.00021 -0.00022 -0.00001 1.91394 A4 2.10944 -0.00003 -0.00032 0.00012 -0.00019 2.10925 A5 2.25764 0.00003 0.00009 0.00007 0.00016 2.25781 A6 1.79005 -0.00001 -0.00035 0.00034 -0.00001 1.79004 A7 1.78698 -0.00003 -0.00026 0.00020 -0.00007 1.78691 A8 1.95495 0.00001 -0.00015 0.00013 -0.00002 1.95493 A9 2.00708 0.00002 0.00038 -0.00034 0.00004 2.00712 A10 2.12392 -0.00000 -0.00022 0.00024 0.00002 2.12394 A11 2.15216 -0.00002 -0.00016 0.00010 -0.00006 2.15210 A12 1.92668 0.00001 0.00002 0.00002 0.00004 1.92672 A13 2.14295 -0.00000 -0.00005 -0.00001 -0.00006 2.14289 A14 2.21353 -0.00001 0.00003 -0.00001 0.00002 2.21355 A15 1.94495 0.00001 -0.00014 0.00006 -0.00008 1.94487 A16 1.90435 -0.00001 0.00017 -0.00014 0.00003 1.90438 A17 1.85846 -0.00002 -0.00004 -0.00015 -0.00018 1.85828 A18 1.93143 -0.00000 0.00021 -0.00010 0.00011 1.93154 A19 1.91825 0.00001 -0.00011 0.00018 0.00007 1.91832 A20 1.90466 0.00001 -0.00011 0.00015 0.00004 1.90470 A21 1.91383 -0.00000 -0.00015 0.00009 -0.00006 1.91377 A22 1.93163 -0.00001 -0.00020 0.00005 -0.00015 1.93148 A23 1.86628 0.00000 0.00013 -0.00011 0.00002 1.86630 A24 1.92033 0.00001 0.00003 0.00010 0.00014 1.92047 A25 1.90586 -0.00001 0.00005 -0.00007 -0.00002 1.90584 A26 1.92506 0.00001 0.00013 -0.00006 0.00006 1.92513 A27 1.93741 0.00001 -0.00005 0.00004 -0.00002 1.93739 A28 1.92807 -0.00002 -0.00064 0.00038 -0.00026 1.92781 A29 1.88695 0.00000 0.00033 -0.00022 0.00011 1.88705 A30 1.91080 0.00001 0.00025 -0.00008 0.00017 1.91098 A31 1.91031 -0.00000 0.00005 -0.00006 -0.00001 1.91030 A32 1.88948 0.00000 0.00007 -0.00006 0.00001 1.88949 A33 1.91638 0.00003 0.00014 0.00008 0.00022 1.91659 A34 1.92524 -0.00001 -0.00012 0.00001 -0.00011 1.92513 A35 1.92857 -0.00002 -0.00006 -0.00008 -0.00013 1.92844 A36 1.90036 -0.00001 -0.00001 0.00001 0.00001 1.90037 A37 1.89846 -0.00000 0.00006 -0.00002 0.00004 1.89850 A38 1.89429 0.00001 -0.00001 -0.00001 -0.00002 1.89427 A39 1.98763 0.00001 0.00014 -0.00009 0.00005 1.98767 A40 2.13496 -0.00002 0.00012 -0.00013 -0.00001 2.13495 A41 2.16040 0.00001 -0.00024 0.00021 -0.00003 2.16037 A42 1.92599 0.00002 0.00003 0.00003 0.00006 1.92605 A43 2.11048 -0.00001 -0.00001 -0.00000 -0.00001 2.11047 A44 2.24644 -0.00001 -0.00002 -0.00003 -0.00004 2.24640 A45 1.99407 -0.00002 0.00005 -0.00010 -0.00005 1.99402 A46 2.08472 0.00001 -0.00003 0.00005 0.00002 2.08475 A47 2.20430 0.00001 -0.00002 0.00005 0.00002 2.20433 A48 2.11097 0.00002 0.00003 0.00004 0.00007 2.11104 A49 2.09067 0.00000 -0.00006 0.00003 -0.00003 2.09064 A50 2.08155 -0.00002 0.00003 -0.00007 -0.00004 2.08151 A51 2.10535 0.00001 -0.00003 0.00004 0.00002 2.10537 A52 2.09767 -0.00001 0.00005 -0.00006 -0.00002 2.09765 A53 2.08001 0.00000 -0.00002 0.00002 0.00000 2.08001 A54 2.08683 0.00001 -0.00005 0.00005 -0.00000 2.08683 A55 2.10356 0.00000 -0.00003 0.00003 0.00000 2.10356 A56 2.09276 -0.00001 0.00008 -0.00008 0.00000 2.09276 A57 2.09028 0.00001 -0.00005 0.00005 0.00000 2.09029 A58 2.09224 0.00000 -0.00006 0.00004 -0.00001 2.09223 A59 2.10065 -0.00002 0.00011 -0.00010 0.00001 2.10066 A60 2.08746 0.00001 -0.00008 0.00006 -0.00002 2.08743 A61 2.09256 -0.00001 0.00009 -0.00008 0.00001 2.09257 A62 2.10316 0.00000 -0.00001 0.00002 0.00001 2.10317 A63 2.10447 0.00001 0.00001 0.00002 0.00004 2.10451 A64 2.08312 -0.00002 -0.00002 -0.00007 -0.00009 2.08303 A65 2.09557 0.00001 0.00001 0.00004 0.00005 2.09562 A66 2.10589 0.00000 0.00003 0.00002 0.00005 2.10595 A67 2.12989 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A68 2.04695 0.00001 -0.00003 0.00006 0.00003 2.04698 A69 2.08810 -0.00001 0.00003 -0.00006 -0.00002 2.08808 A70 2.09416 0.00002 -0.00000 0.00007 0.00007 2.09423 A71 2.10090 -0.00001 -0.00003 -0.00002 -0.00005 2.10085 A72 2.06900 -0.00001 -0.00000 -0.00003 -0.00003 2.06898 A73 2.07356 -0.00001 0.00005 -0.00005 0.00000 2.07356 A74 2.14062 0.00002 -0.00005 0.00007 0.00003 2.14064 A75 2.06304 -0.00001 0.00004 -0.00005 -0.00000 2.06304 A76 2.09617 0.00001 -0.00003 0.00005 0.00002 2.09619 A77 2.12398 -0.00000 -0.00001 -0.00001 -0.00002 2.12396 A78 2.07862 0.00000 -0.00003 0.00003 -0.00001 2.07861 A79 2.12441 -0.00001 -0.00001 -0.00003 -0.00004 2.12437 A80 2.08016 0.00001 0.00004 0.00000 0.00004 2.08020 A81 2.07908 0.00000 -0.00002 -0.00000 -0.00002 2.07906 A82 2.05499 0.00001 -0.00002 0.00006 0.00004 2.05504 A83 2.14905 -0.00002 0.00003 -0.00006 -0.00002 2.14902 A84 3.14106 -0.00002 0.00030 -0.00044 -0.00013 3.14092 A85 3.14243 0.00002 -0.00081 0.00113 0.00032 3.14275 D1 -0.00026 -0.00001 -0.00071 0.00043 -0.00028 -0.00054 D2 3.12102 -0.00001 0.00049 -0.00032 0.00017 3.12120 D3 0.00707 0.00001 0.00058 -0.00032 0.00025 0.00732 D4 -3.11140 0.00000 0.00032 -0.00023 0.00009 -3.11132 D5 1.21175 -0.00000 0.00007 -0.00034 -0.00027 1.21148 D6 -0.90994 -0.00000 0.00026 -0.00056 -0.00030 -0.91024 D7 -3.00715 -0.00001 0.00013 -0.00044 -0.00031 -3.00746 D8 0.00664 0.00000 0.00020 -0.00015 0.00006 0.00670 D9 3.08416 -0.00001 0.00003 -0.00056 -0.00053 3.08363 D10 -0.00822 -0.00000 -0.00013 0.00009 -0.00004 -0.00826 D11 3.14027 0.00000 0.00008 0.00006 0.00014 3.14041 D12 -3.07867 0.00001 0.00008 0.00054 0.00063 -3.07804 D13 0.06982 0.00002 0.00029 0.00052 0.00081 0.07063 D14 -1.57920 0.00000 -0.00001 -0.00007 -0.00008 -1.57928 D15 2.56601 0.00000 -0.00030 0.00011 -0.00019 2.56582 D16 0.51249 0.00001 -0.00024 0.00009 -0.00015 0.51234 D17 1.48433 -0.00001 -0.00022 -0.00058 -0.00080 1.48352 D18 -0.65365 -0.00001 -0.00051 -0.00040 -0.00091 -0.65456 D19 -2.70717 -0.00001 -0.00045 -0.00042 -0.00087 -2.70804 D20 -0.00316 -0.00000 -0.00022 0.00016 -0.00006 -0.00322 D21 3.13173 -0.00000 0.00004 -0.00006 -0.00001 3.13172 D22 -0.00155 0.00000 0.00015 -0.00011 0.00004 -0.00151 D23 -3.13632 0.00000 -0.00012 0.00011 -0.00001 -3.13633 D24 0.00577 -0.00000 -0.00001 0.00001 0.00000 0.00577 D25 3.14012 -0.00001 -0.00023 0.00004 -0.00019 3.13993 D26 -0.00663 0.00001 0.00064 -0.00041 0.00023 -0.00640 D27 -3.12757 0.00001 -0.00059 0.00036 -0.00023 -3.12781 D28 0.01242 0.00000 -0.00018 0.00015 -0.00003 0.01239 D29 3.14055 -0.00000 -0.00029 0.00020 -0.00009 3.14046 D30 0.93862 -0.00000 -0.00006 -0.00062 -0.00068 0.93794 D31 3.06708 -0.00002 -0.00037 -0.00044 -0.00081 3.06627 D32 -1.10093 -0.00000 -0.00016 -0.00049 -0.00065 -1.10159 D33 3.06095 -0.00001 0.00021 -0.00082 -0.00061 3.06033 D34 -1.09378 -0.00002 -0.00011 -0.00064 -0.00075 -1.09452 D35 1.02139 -0.00000 0.00010 -0.00069 -0.00059 1.02080 D36 -1.11735 0.00001 0.00014 -0.00059 -0.00045 -1.11780 D37 1.01111 -0.00000 -0.00018 -0.00040 -0.00058 1.01053 D38 3.12628 0.00001 0.00003 -0.00046 -0.00042 3.12586 D39 -1.00487 0.00000 0.00044 0.00001 0.00045 -1.00442 D40 1.11822 0.00000 0.00029 0.00019 0.00048 1.11870 D41 -3.10035 -0.00000 0.00020 0.00020 0.00040 -3.09995 D42 -3.12272 0.00000 0.00073 -0.00020 0.00053 -3.12220 D43 -0.99963 0.00000 0.00058 -0.00002 0.00055 -0.99908 D44 1.06498 0.00000 0.00049 -0.00001 0.00048 1.06546 D45 1.05683 -0.00000 0.00056 -0.00014 0.00042 1.05725 D46 -3.10326 0.00000 0.00041 0.00004 0.00045 -3.10282 D47 -1.03865 -0.00000 0.00032 0.00005 0.00037 -1.03828 D48 -0.02422 -0.00001 0.00015 -0.00032 -0.00017 -0.02439 D49 -3.13257 -0.00000 0.00004 -0.00005 -0.00001 -3.13258 D50 2.04526 -0.00001 0.00008 -0.00032 -0.00024 2.04502 D51 -1.06309 -0.00000 -0.00003 -0.00005 -0.00007 -1.06317 D52 -2.12563 0.00001 0.00023 -0.00027 -0.00004 -2.12567 D53 1.04920 0.00001 0.00013 -0.00000 0.00013 1.04932 D54 1.01086 -0.00000 0.00047 0.00049 0.00095 1.01182 D55 3.10526 -0.00000 0.00047 0.00056 0.00103 3.10629 D56 -1.08327 -0.00001 0.00034 0.00051 0.00085 -1.08243 D57 -1.12230 0.00001 0.00114 0.00004 0.00118 -1.12112 D58 0.97210 0.00001 0.00114 0.00011 0.00125 0.97335 D59 3.06675 0.00000 0.00100 0.00006 0.00107 3.06782 D60 3.09239 0.00000 0.00088 0.00020 0.00107 3.09346 D61 -1.09639 0.00001 0.00088 0.00027 0.00115 -1.09525 D62 0.99825 -0.00000 0.00074 0.00022 0.00096 0.99922 D63 2.35424 -0.00001 -0.00222 0.00006 -0.00215 2.35209 D64 -0.80969 -0.00000 -0.00088 -0.00077 -0.00165 -0.81135 D65 -1.79021 -0.00001 -0.00254 0.00030 -0.00223 -1.79244 D66 1.32904 -0.00000 -0.00120 -0.00053 -0.00173 1.32731 D67 0.29118 -0.00000 -0.00229 0.00015 -0.00214 0.28904 D68 -2.87275 -0.00000 -0.00095 -0.00068 -0.00164 -2.87439 D69 -0.01239 -0.00001 -0.00036 0.00017 -0.00018 -0.01257 D70 -3.13943 -0.00001 -0.00024 0.00013 -0.00011 -3.13955 D71 3.10378 0.00000 -0.00007 0.00007 -0.00000 3.10378 D72 -0.02326 0.00000 0.00004 0.00003 0.00007 -0.02320 D73 2.85672 0.00000 0.00037 0.00006 0.00043 2.85715 D74 -0.28651 0.00000 0.00041 0.00006 0.00047 -0.28604 D75 -0.30010 0.00000 0.00025 0.00011 0.00035 -0.29975 D76 2.83986 0.00000 0.00029 0.00010 0.00039 2.84025 D77 3.12785 0.00000 0.00005 0.00006 0.00011 3.12795 D78 -0.03300 0.00000 0.00014 -0.00001 0.00013 -0.03287 D79 -0.01212 0.00000 0.00001 0.00006 0.00007 -0.01205 D80 3.11021 0.00000 0.00010 -0.00001 0.00009 3.11031 D81 -3.13132 -0.00000 -0.00006 -0.00002 -0.00009 -3.13141 D82 0.00287 -0.00000 -0.00004 -0.00001 -0.00005 0.00282 D83 0.00866 -0.00000 -0.00002 -0.00003 -0.00005 0.00862 D84 -3.14033 0.00000 0.00000 -0.00001 -0.00001 -3.14034 D85 0.00705 -0.00000 0.00002 -0.00004 -0.00002 0.00702 D86 3.13911 -0.00000 0.00004 -0.00008 -0.00004 3.13907 D87 -3.11548 -0.00000 -0.00008 0.00003 -0.00005 -3.11553 D88 0.01658 -0.00000 -0.00006 -0.00001 -0.00007 0.01652 D89 3.13949 -0.00000 -0.00000 -0.00008 -0.00008 3.13941 D90 0.00156 -0.00000 -0.00003 -0.00001 -0.00004 0.00152 D91 0.00737 -0.00000 -0.00002 -0.00004 -0.00006 0.00731 D92 -3.13056 0.00000 -0.00005 0.00002 -0.00002 -3.13059 D93 3.14029 0.00000 -0.00001 0.00011 0.00010 3.14040 D94 0.00189 0.00000 -0.00001 0.00006 0.00005 0.00194 D95 -0.00496 0.00000 0.00002 0.00005 0.00006 -0.00490 D96 3.13982 -0.00000 0.00002 -0.00000 0.00001 3.13983 D97 -0.00022 -0.00000 0.00001 -0.00003 -0.00002 -0.00024 D98 -3.13435 -0.00000 -0.00001 -0.00004 -0.00006 -3.13441 D99 3.13817 0.00000 0.00001 0.00003 0.00003 3.13820 D100 0.00403 0.00000 -0.00001 0.00001 -0.00000 0.00403 D101 -3.10978 0.00000 -0.00003 0.00011 0.00008 -3.10970 D102 0.02492 0.00000 0.00009 0.00006 0.00014 0.02506 D103 0.00011 -0.00000 0.00007 -0.00015 -0.00008 0.00003 D104 3.13481 -0.00000 0.00019 -0.00020 -0.00001 3.13479 D105 -0.02095 -0.00000 0.00006 -0.00017 -0.00011 -0.02106 D106 3.10779 0.00000 0.00001 -0.00003 -0.00002 3.10777 D107 -3.13038 0.00000 -0.00004 0.00009 0.00005 -3.13032 D108 -0.00163 0.00000 -0.00009 0.00023 0.00014 -0.00149 D109 3.14090 0.00000 0.00002 -0.00002 0.00001 3.14091 D110 0.00148 -0.00000 -0.00004 -0.00001 -0.00006 0.00142 D111 0.00623 -0.00000 -0.00010 0.00004 -0.00006 0.00618 D112 -3.13319 -0.00000 -0.00016 0.00004 -0.00012 -3.13331 D113 -3.14096 0.00000 -0.00003 0.00011 0.00007 -3.14089 D114 -0.00033 -0.00000 -0.00006 0.00003 -0.00003 -0.00036 D115 -0.00154 0.00000 0.00003 0.00011 0.00014 -0.00141 D116 3.13909 0.00000 0.00000 0.00003 0.00003 3.13912 D117 0.00003 -0.00000 -0.00005 -0.00003 -0.00008 -0.00005 D118 3.14057 -0.00000 -0.00005 -0.00006 -0.00012 3.14046 D119 -3.14059 0.00000 -0.00002 0.00005 0.00003 -3.14056 D120 -0.00005 -0.00000 -0.00003 0.00002 -0.00001 -0.00005 D121 3.13049 -0.00000 0.00003 -0.00001 0.00002 3.13051 D122 0.00158 -0.00000 0.00008 -0.00014 -0.00006 0.00152 D123 -0.01008 -0.00000 0.00004 0.00002 0.00006 -0.01002 D124 -3.13899 -0.00000 0.00009 -0.00011 -0.00002 -3.13902 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.006310 0.000006 NO RMS Displacement 0.001162 0.000004 NO Predicted change in Energy=-1.719163D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963231 7.940514 6.658218 2 9 0 -2.021341 10.798442 2.892055 3 9 0 2.340013 9.548222 -0.065896 4 8 0 1.107773 8.410453 4.429595 5 7 0 1.137519 11.161989 5.060699 6 7 0 2.176909 10.889979 5.874734 7 7 0 2.718430 12.535153 4.423637 8 7 0 -0.480968 7.355694 6.489415 9 7 0 3.709420 4.232977 12.048189 10 6 0 3.097853 11.737607 5.457264 11 6 0 1.479739 12.138771 4.200276 12 6 0 -0.085971 10.389735 5.134661 13 6 0 -0.045427 9.171119 4.177259 14 6 0 -1.328750 8.303347 4.361987 15 6 0 -1.298785 7.074525 3.443257 16 6 0 -1.460547 7.856675 5.794750 17 6 0 -2.195067 7.252548 8.031572 18 6 0 -0.875295 7.013249 7.768067 19 6 0 2.936737 4.705837 11.327285 20 6 0 0.108097 6.427709 8.697472 21 6 0 -0.141721 6.380522 10.075028 22 6 0 0.780312 5.814047 10.940822 23 6 0 1.975571 5.292329 10.432209 24 6 0 2.241468 5.342491 9.059779 25 6 0 1.310009 5.908019 8.201673 26 6 0 0.055472 9.666542 2.739510 27 6 0 1.169682 9.361519 1.958908 28 6 0 1.257014 9.854951 0.666092 29 6 0 0.273968 10.652226 0.102250 30 6 0 -0.842413 10.962964 0.872187 31 6 0 -0.929319 10.468253 2.162521 32 1 0 4.074419 11.786809 5.917226 33 1 0 0.801788 12.522052 3.449813 34 1 0 0.991340 7.990867 5.300568 35 1 0 -2.195701 8.921605 4.114837 36 1 0 -2.751831 7.046104 8.933430 37 1 0 -1.054840 6.804826 10.478616 38 1 0 0.586305 5.780522 12.006840 39 1 0 3.170324 4.937640 8.674176 40 1 0 1.505258 5.944853 7.136235 41 1 0 1.963294 8.747907 2.365184 42 1 0 0.385712 11.017334 -0.911522 43 1 0 -1.644479 11.582489 0.488629 44 1 0 -0.932101 11.037273 4.898375 45 1 0 -0.174399 10.048176 6.167599 46 1 0 -0.408378 6.478016 3.651965 47 1 0 -2.184420 6.456961 3.607454 48 1 0 -1.278799 7.381165 2.395062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820673 0.000000 3 F 8.713371 5.416081 0.000000 4 O 4.664834 4.225859 4.798164 0.000000 5 N 5.454000 3.848841 5.507469 2.823141 0.000000 6 N 5.977812 5.150734 6.092454 3.062601 1.347952 7 N 7.641030 5.275163 5.405633 4.428025 2.188769 8 N 2.555805 5.212127 7.465737 2.807040 4.375913 9 N 9.344618 12.640480 13.299555 9.069886 10.171081 10 C 7.252374 5.802454 5.989409 4.010795 2.081228 11 C 6.588385 3.970578 5.064706 3.753839 1.345937 12 C 4.074129 2.990315 5.799943 2.416547 1.448714 13 C 4.022826 2.864291 4.882304 1.404336 2.478586 14 C 2.841805 2.977563 5.883509 2.439813 3.839598 15 C 3.722404 3.833206 5.627982 2.923883 5.025839 16 C 1.735126 4.170626 7.186986 2.960843 4.267772 17 C 1.717403 6.246453 9.560651 5.022323 5.934302 18 C 2.539894 6.278264 8.839416 4.126758 5.347271 19 C 8.189807 11.526295 12.393924 8.040361 9.175466 20 C 3.984996 7.572363 9.566383 4.810967 6.057990 21 C 4.697774 8.639797 10.910164 6.128031 7.045735 22 C 6.072617 9.872999 11.727088 7.017452 7.956377 23 C 6.756304 10.156106 11.333828 6.819614 8.000522 24 C 6.293338 9.272527 10.048673 5.668884 7.146880 25 C 4.977335 7.950231 9.092012 4.531186 6.123697 26 C 5.239085 2.370152 3.619866 2.354037 2.965654 27 C 6.417455 3.621897 2.346139 2.648141 3.586618 28 C 7.575032 4.073414 1.342675 4.033956 4.586414 29 C 7.798305 3.615638 2.348540 4.944360 5.058833 30 C 6.863762 2.344527 3.606845 4.793088 4.637173 31 C 5.544146 1.354163 4.062121 3.677488 3.626641 32 H 8.054288 6.876541 6.619455 4.734323 3.122406 33 H 6.742382 3.354398 4.854895 4.237788 2.134816 34 H 4.181433 4.770709 5.748322 0.973757 3.183539 35 H 2.832036 2.246801 6.200313 3.357573 4.126055 36 H 2.453823 7.149256 10.638389 6.086256 6.860437 37 H 4.418957 8.627804 11.412186 6.621600 7.290071 38 H 6.772926 10.726539 12.768007 8.037605 8.804141 39 H 7.120522 9.733207 9.916439 5.859267 7.478772 40 H 4.917170 7.348965 8.096405 3.682808 5.626863 41 H 6.584274 4.512162 2.587001 2.259997 3.711536 42 H 8.830810 4.506553 2.587018 5.987048 6.021093 43 H 7.284704 2.556015 4.507984 5.759160 5.368441 44 H 4.100299 2.295388 6.129273 3.358724 2.079718 45 H 3.529947 3.834486 6.740081 2.710491 2.046200 46 H 4.207580 4.673884 5.549983 2.576381 5.129710 47 H 3.480609 4.403050 6.596960 3.915429 5.940074 48 H 4.617865 3.532159 4.883467 3.300680 5.219084 6 7 8 9 10 6 N 0.000000 7 N 2.259541 0.000000 8 N 4.464675 6.428872 0.000000 9 N 9.207378 11.315564 7.629592 0.000000 10 C 1.319428 1.359568 5.751040 10.006687 0.000000 11 C 2.202121 1.319608 5.653527 11.360581 2.087880 12 C 2.432813 3.601811 3.346160 10.005374 3.472400 13 C 3.282481 4.360772 2.971790 10.021760 4.255054 14 C 4.611802 5.855908 2.478454 10.051307 5.708641 15 C 5.705280 6.849644 3.166538 10.353810 6.717960 16 C 4.736921 6.421212 1.301199 8.886239 5.996210 17 C 6.082518 8.066323 2.308034 7.753321 7.399852 18 C 5.284856 7.388606 1.381200 6.860683 6.591303 19 C 8.279569 10.440603 6.489023 1.157730 9.161271 20 C 5.670952 7.898126 2.466509 5.386434 6.901638 21 C 6.584354 8.831657 3.731309 4.830797 7.779264 22 C 7.306218 9.560506 4.876733 3.507950 8.398153 23 C 7.221135 9.439983 5.083077 2.596122 8.218953 24 C 6.397132 8.570629 4.251048 3.509488 7.389791 25 C 5.566515 7.757326 2.869701 4.833076 6.686723 26 C 3.978307 4.261052 4.437294 11.380970 4.575104 27 C 4.322544 4.306445 5.222401 11.599388 4.647809 28 C 5.389567 4.841318 6.570994 12.929540 5.467029 29 C 6.082704 5.309915 7.227236 13.989802 6.150492 30 C 5.843553 5.269173 6.685529 13.817197 6.094974 31 C 4.858707 4.763486 5.348931 12.574697 5.355810 32 H 2.099202 2.151635 6.380731 9.735621 1.080587 33 H 3.230304 2.149889 6.129919 12.292077 3.149147 34 H 3.184351 4.939877 1.996120 8.187801 4.301164 35 H 5.107980 6.107518 3.321297 10.944942 6.144403 36 H 6.958698 8.966139 3.350503 7.704750 8.265151 37 H 6.951864 9.150792 4.067739 5.637033 8.172586 38 H 8.138752 10.376703 5.836284 3.485749 9.202808 39 H 6.652375 8.717425 4.894088 3.488716 7.522854 40 H 5.147502 7.229249 2.520702 5.649437 6.237893 41 H 4.117165 4.376151 4.992190 10.825624 4.448201 42 H 7.019821 6.017414 8.302568 15.000955 6.959593 43 H 6.640234 5.952045 7.431622 14.707243 6.870306 44 H 3.262042 3.974343 4.035958 10.906970 4.128359 45 H 2.514568 4.194630 2.728922 9.136844 3.750518 46 H 5.575826 6.860125 2.970978 9.617330 6.573892 47 H 6.619169 7.851657 3.466291 10.532306 7.694766 48 H 6.030075 6.830560 4.171440 11.312660 6.892804 11 12 13 14 15 11 C 0.000000 12 C 2.526589 0.000000 13 C 3.336708 1.550254 0.000000 14 C 4.756495 2.548439 1.560151 0.000000 15 C 5.825793 3.914382 2.550563 1.534589 0.000000 16 C 5.433597 2.956614 2.519247 1.506551 2.483434 17 C 7.215137 4.762596 4.812234 3.914146 4.678424 18 C 6.674301 4.354138 4.270713 3.670335 4.345927 19 C 10.400269 8.932639 8.941751 8.924787 9.257874 20 C 7.397460 5.331879 5.289821 4.937508 5.477634 21 C 8.384466 6.362713 6.525365 6.143707 6.767631 22 C 9.269644 7.443042 7.595892 7.343421 7.881938 23 C 9.271278 7.635280 7.632421 7.538724 7.921053 24 C 8.389542 6.804277 6.612661 6.601694 6.861388 25 C 7.406906 5.607236 5.355459 5.238686 5.550592 26 C 3.205354 2.505946 1.524056 2.531166 3.007960 27 C 3.582317 3.566413 2.536498 3.624455 3.677901 28 C 4.213774 4.696564 3.806871 4.770041 4.687806 29 C 4.522999 5.052091 4.347573 5.121650 5.141578 30 C 4.225056 4.366862 3.843097 4.414611 4.683869 31 C 3.570244 3.090473 2.554014 3.111915 3.646118 32 H 3.131159 4.457922 5.180970 6.614190 7.562901 33 H 1.081534 2.858952 3.532096 4.813390 5.838493 34 H 4.319061 2.634899 1.931245 2.522181 3.087711 35 H 4.885317 2.765215 2.165602 1.093129 2.160366 36 H 8.139053 5.719905 5.870389 4.950142 5.679274 37 H 8.619316 6.507544 6.806274 6.303471 7.044751 38 H 10.107818 8.302026 8.555558 8.275014 8.863575 39 H 8.644660 7.270279 6.963165 7.082699 7.204286 40 H 6.854570 5.127893 4.644240 4.614168 4.772516 41 H 3.885788 3.816424 2.738190 3.875875 3.821466 42 H 5.346494 6.096942 5.430477 6.173735 6.111250 43 H 4.883289 5.043533 4.688034 5.084817 5.401025 44 H 2.741826 1.091363 2.188317 2.814142 4.237357 45 H 3.313174 1.091532 2.178834 2.763547 4.186752 46 H 5.992477 4.195698 2.767756 2.164035 1.091883 47 H 6.786786 4.711960 3.502374 2.170399 1.092106 48 H 5.788190 4.240251 2.810937 2.172949 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.430609 0.000000 18 C 2.224380 1.366929 0.000000 19 C 7.737753 6.609301 5.702961 0.000000 20 C 3.595607 2.535419 1.474351 4.228706 0.000000 21 C 4.715836 3.025289 2.502108 3.721507 1.400819 22 C 5.972926 4.402942 3.774321 2.455127 2.420965 23 C 6.315758 5.196127 4.264581 1.438393 2.790314 24 C 5.539535 4.938458 3.764859 2.455669 2.420792 25 C 4.155300 3.757958 2.486986 3.723027 1.400174 26 C 3.861143 6.236843 5.761309 10.327640 6.781602 27 C 4.888388 7.255793 6.591102 10.609634 7.425796 28 C 6.138516 8.540471 7.941036 11.958088 8.807330 29 C 6.574816 8.973745 8.563160 12.978879 9.578722 30 C 5.853439 8.176408 7.946980 12.757064 9.094345 31 C 4.505067 6.810920 6.584992 11.495422 7.752924 32 H 6.789463 8.020999 7.121247 8.983497 7.223672 33 H 5.690574 7.598771 7.197697 11.300698 8.072184 34 H 2.504791 4.261067 3.244783 7.134234 3.842205 35 H 2.120527 4.257530 4.327977 9.804796 5.703293 36 H 3.489376 1.079793 2.209194 6.600545 2.935520 37 H 4.817632 2.736530 2.724473 4.588973 2.160350 38 H 6.862221 5.070073 4.650063 2.672316 3.405796 39 H 6.185211 5.878704 4.636402 2.673440 3.405596 40 H 3.775003 4.025431 2.684719 4.598825 2.150040 41 H 4.927363 7.185820 6.344901 9.879533 6.994494 42 H 7.640192 10.040566 9.641479 14.004682 10.652442 43 H 6.486173 8.714788 8.629010 13.629099 9.850299 44 H 3.346483 5.073081 4.942785 9.817630 6.063269 45 H 2.568243 3.920846 3.501933 8.052460 4.425816 46 H 2.756681 4.793027 4.176934 8.558092 5.072122 47 H 2.695822 4.495096 4.397041 9.428068 5.582542 48 H 3.437589 5.711946 5.400681 10.232923 6.523261 21 22 23 24 25 21 C 0.000000 22 C 1.385871 0.000000 23 C 2.407211 1.399829 0.000000 24 C 2.790668 2.428099 1.398850 0.000000 25 C 2.416658 2.791478 2.407766 1.387005 0.000000 26 C 8.040313 9.090030 9.055282 7.963780 6.748006 27 C 8.745142 9.664934 9.434224 8.229439 7.135717 28 C 10.127003 11.051074 10.803281 9.580470 8.506824 29 C 10.857097 11.880195 11.761462 10.597248 9.443598 30 C 10.304466 11.424623 11.466959 10.398879 9.160063 31 C 8.940785 10.081818 10.179210 9.159666 7.891874 32 H 8.018173 8.471219 8.183428 7.400309 6.886278 33 H 9.083065 10.055497 10.119314 9.224450 8.159895 34 H 5.164543 6.049426 5.880863 4.765331 3.585556 35 H 6.797045 8.068931 8.395257 7.546587 6.170408 36 H 2.925563 4.245424 5.260266 5.277432 4.281267 37 H 1.084759 2.136132 3.387210 3.875199 3.403122 38 H 2.149865 1.084046 2.155888 3.408314 3.875473 39 H 3.874782 3.408509 2.154975 1.084144 2.150737 40 H 3.396889 3.875248 3.392702 2.145895 1.083807 41 H 8.335304 9.140490 8.775993 7.516105 6.523523 42 H 11.936604 12.950212 12.805607 11.622156 10.488554 43 H 11.009895 12.182072 12.310388 11.291712 10.020961 44 H 7.007693 8.168575 8.490126 7.734297 6.499852 45 H 5.359175 6.451588 6.739981 6.028647 4.845805 46 H 6.429335 7.414936 7.284282 6.128258 4.896692 47 H 6.782918 7.936074 8.077077 7.110441 5.798208 48 H 7.827906 8.928931 8.919074 7.808131 6.526011 26 27 28 29 30 26 C 0.000000 27 C 1.394217 0.000000 28 C 2.403801 1.386534 0.000000 29 C 2.823908 2.432162 1.385621 0.000000 30 C 2.444136 2.791795 2.382806 1.391283 0.000000 31 C 1.394801 2.381622 2.719465 2.393003 1.384649 32 H 5.544849 5.476113 6.264523 7.038797 7.092699 33 H 3.035697 3.513846 3.881978 3.870532 3.431954 34 H 3.200431 3.616238 5.002375 5.883874 5.639732 35 H 2.741211 4.020865 4.968523 5.019479 4.063658 36 H 7.287818 8.329667 9.607774 10.007463 9.163585 37 H 8.325621 9.169001 10.532500 11.146174 10.469896 38 H 10.063118 10.682920 12.069108 12.866636 12.364442 39 H 8.202749 8.286621 9.590105 10.701556 10.643196 40 H 5.940037 6.212159 7.563943 8.552917 8.362493 41 H 2.150301 1.082312 2.147391 3.406042 3.873953 42 H 3.906883 3.405247 2.144568 1.083293 2.166303 43 H 3.409861 3.874782 3.381501 2.166822 1.083623 44 H 2.741333 3.983228 4.909412 4.960412 4.027873 45 H 3.456918 4.471144 5.687957 6.111822 5.415208 46 H 3.348795 3.697472 4.805482 5.521785 5.294366 47 H 4.008971 4.733303 5.660514 5.994195 5.439368 48 H 2.668683 3.179165 3.941992 4.285780 3.916486 31 32 33 34 35 31 C 0.000000 32 H 6.393262 0.000000 33 H 2.978581 4.163991 0.000000 34 H 4.435506 4.928977 4.898251 0.000000 35 H 2.794170 7.125476 4.731852 3.525545 0.000000 36 H 7.802426 8.841349 8.525507 5.301094 5.200540 37 H 9.088118 8.481493 9.248666 5.692603 6.802941 38 H 11.008295 9.237197 10.895750 7.072748 8.938102 39 H 9.476097 7.438365 9.509324 5.044938 8.090351 40 H 7.150255 6.497309 7.572591 2.796419 5.629121 41 H 3.371627 5.129209 4.095081 3.183439 4.515384 42 H 3.388294 7.799388 4.632336 6.936595 6.026613 43 H 2.134219 7.887789 3.954189 6.557595 4.531394 44 H 2.794404 5.163826 2.703566 3.625186 2.585860 45 H 4.097197 4.597606 3.802547 2.518574 3.093325 46 H 4.290899 7.308226 6.167312 2.639284 3.062662 47 H 4.444499 8.539051 6.762220 3.912155 2.516353 48 H 3.115497 7.776392 5.645357 3.737276 2.484208 36 37 38 39 40 36 H 0.000000 37 H 2.307725 0.000000 38 H 4.710701 2.465365 0.000000 39 H 6.291642 4.959274 4.300494 0.000000 40 H 4.750313 4.297111 4.959261 2.480360 0.000000 41 H 8.262589 8.872005 10.181503 7.468496 5.552462 42 H 11.069685 12.229295 13.940894 11.687701 9.578614 43 H 9.649853 11.089345 13.088483 11.590493 9.267926 44 H 5.960076 7.004838 8.970466 8.263903 6.073012 45 H 4.827568 5.466202 7.272432 6.602097 4.538366 46 H 5.805890 6.864974 8.442738 6.356294 4.010785 47 H 5.388419 6.972075 8.870410 7.526838 5.131108 48 H 6.710614 8.107167 9.921035 8.074205 5.682665 41 42 43 44 45 41 H 0.000000 42 H 4.286708 0.000000 43 H 4.957050 2.530119 0.000000 44 H 4.476781 5.957511 4.500067 0.000000 45 H 4.551790 7.167074 6.063494 1.778582 0.000000 46 H 3.526051 6.485477 6.131092 4.755486 4.373695 47 H 4.898489 6.915470 6.024089 4.920777 4.846788 48 H 3.518528 5.189010 4.628102 4.444536 4.750230 46 47 48 46 H 0.000000 47 H 1.776724 0.000000 48 H 1.775702 1.773188 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2362719 0.0722654 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9113136091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.001484 0.000625 -0.000438 Rot= 1.000000 -0.000016 -0.000019 0.000032 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2410 2068. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816929 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015598 -0.000005765 -0.000008648 2 9 0.000005692 0.000000914 -0.000008693 3 9 0.000023070 -0.000000432 -0.000015537 4 8 0.000013985 -0.000008753 -0.000009362 5 7 -0.000020907 0.000070132 0.000001070 6 7 0.000019295 -0.000012805 0.000015123 7 7 0.000015293 0.000007643 0.000008713 8 7 -0.000018038 -0.000001540 0.000004910 9 7 -0.000017874 0.000015379 -0.000014531 10 6 -0.000021736 0.000001329 -0.000007476 11 6 -0.000018471 -0.000053995 0.000009193 12 6 0.000004373 -0.000059763 -0.000017793 13 6 -0.000042535 0.000058013 -0.000017377 14 6 0.000029299 -0.000010135 0.000002964 15 6 0.000015297 0.000007395 0.000015283 16 6 -0.000002626 -0.000010583 0.000001880 17 6 -0.000000925 -0.000001697 -0.000002398 18 6 0.000006493 -0.000006450 0.000002506 19 6 0.000038916 -0.000026664 0.000027745 20 6 0.000011955 -0.000004806 0.000007093 21 6 0.000006102 -0.000005659 -0.000034646 22 6 0.000025605 -0.000010668 -0.000016630 23 6 -0.000026416 0.000015804 -0.000003774 24 6 -0.000005601 0.000003022 0.000016312 25 6 -0.000022194 0.000011233 0.000010517 26 6 0.000007103 -0.000015118 0.000003760 27 6 0.000015943 -0.000004735 -0.000004839 28 6 -0.000049600 0.000011821 0.000042400 29 6 0.000027384 -0.000000273 -0.000020242 30 6 0.000002319 -0.000004659 0.000005849 31 6 -0.000020272 0.000008442 0.000016926 32 1 -0.000002472 0.000007768 0.000001241 33 1 0.000000036 0.000012747 0.000000031 34 1 -0.000003263 -0.000003051 0.000002956 35 1 -0.000005774 0.000003497 -0.000002674 36 1 0.000001293 -0.000001405 -0.000003458 37 1 -0.000004751 -0.000001137 -0.000000899 38 1 0.000003169 -0.000002826 -0.000001943 39 1 -0.000000862 0.000002257 0.000004907 40 1 -0.000000948 0.000002567 -0.000003744 41 1 0.000002024 0.000006122 -0.000002671 42 1 -0.000003705 0.000001632 0.000005697 43 1 -0.000001488 -0.000000601 -0.000002032 44 1 -0.000005694 0.000009877 -0.000009590 45 1 0.000010444 0.000003455 0.000009277 46 1 -0.000002515 0.000002300 -0.000004828 47 1 -0.000006733 -0.000008355 -0.000001436 48 1 0.000004712 -0.000001474 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070132 RMS 0.000016628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029820 RMS 0.000007404 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.91D-07 DEPred=-1.72D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.65D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00292 0.00317 0.00713 0.00963 Eigenvalues --- 0.01065 0.01106 0.01253 0.01493 0.01637 Eigenvalues --- 0.01728 0.01794 0.01866 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02199 Eigenvalues --- 0.02205 0.02210 0.02215 0.02220 0.02233 Eigenvalues --- 0.02242 0.02256 0.02265 0.02267 0.02294 Eigenvalues --- 0.02368 0.02452 0.02471 0.02548 0.02922 Eigenvalues --- 0.03431 0.04463 0.04834 0.05008 0.05436 Eigenvalues --- 0.05580 0.05665 0.05676 0.05871 0.06290 Eigenvalues --- 0.07012 0.08075 0.08330 0.09341 0.12690 Eigenvalues --- 0.15553 0.15923 0.15986 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16071 0.16154 0.16546 0.17472 Eigenvalues --- 0.18665 0.19378 0.20631 0.22022 0.22354 Eigenvalues --- 0.22673 0.22973 0.23414 0.23536 0.23999 Eigenvalues --- 0.24344 0.24613 0.24714 0.24866 0.24995 Eigenvalues --- 0.24998 0.25046 0.25249 0.25963 0.26408 Eigenvalues --- 0.26702 0.28468 0.28906 0.29445 0.30679 Eigenvalues --- 0.31044 0.32947 0.33963 0.34495 0.34579 Eigenvalues --- 0.34586 0.34661 0.34872 0.35013 0.35352 Eigenvalues --- 0.35428 0.35494 0.35535 0.35543 0.35557 Eigenvalues --- 0.35624 0.35741 0.35837 0.36076 0.36420 Eigenvalues --- 0.37832 0.39757 0.40198 0.41954 0.42553 Eigenvalues --- 0.43071 0.43330 0.44773 0.45804 0.46700 Eigenvalues --- 0.46828 0.46861 0.47126 0.47225 0.47530 Eigenvalues --- 0.47823 0.48196 0.49449 0.50067 0.52791 Eigenvalues --- 0.53492 0.53642 0.54329 0.56226 0.60348 Eigenvalues --- 0.64719 0.69567 1.30488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.64402291D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28346 -0.07142 -0.13607 -0.09193 -0.01434 RFO-DIIS coefs: -0.00696 0.03093 0.01109 -0.00400 -0.00075 Iteration 1 RMS(Cart)= 0.00049163 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27891 -0.00001 -0.00001 -0.00004 -0.00005 3.27886 R2 3.24542 -0.00000 -0.00001 -0.00000 -0.00001 3.24541 R3 2.55900 -0.00001 -0.00003 -0.00000 -0.00003 2.55896 R4 2.53729 0.00003 0.00004 0.00002 0.00007 2.53735 R5 2.65381 0.00001 0.00006 -0.00001 0.00005 2.65386 R6 1.84013 0.00000 -0.00000 0.00000 -0.00000 1.84013 R7 2.54726 0.00002 -0.00002 0.00005 0.00003 2.54729 R8 2.54345 -0.00003 -0.00000 -0.00005 -0.00005 2.54340 R9 2.73767 0.00000 0.00005 -0.00001 0.00004 2.73772 R10 2.49336 -0.00001 -0.00002 0.00000 -0.00002 2.49334 R11 2.56921 -0.00001 0.00003 -0.00003 -0.00000 2.56921 R12 2.49370 0.00001 0.00000 0.00002 0.00002 2.49372 R13 2.45891 -0.00001 0.00002 -0.00002 0.00000 2.45891 R14 2.61009 -0.00001 0.00000 -0.00001 -0.00000 2.61008 R15 2.18779 -0.00003 0.00002 -0.00003 -0.00001 2.18778 R16 2.04201 0.00000 -0.00001 0.00001 -0.00000 2.04201 R17 2.04380 0.00000 -0.00001 0.00001 0.00000 2.04381 R18 2.92956 -0.00002 -0.00001 -0.00005 -0.00006 2.92949 R19 2.06238 0.00001 -0.00002 0.00003 0.00001 2.06239 R20 2.06270 0.00001 -0.00001 0.00002 0.00001 2.06270 R21 2.94826 -0.00001 0.00008 -0.00006 0.00002 2.94828 R22 2.88005 -0.00002 -0.00006 -0.00001 -0.00008 2.87997 R23 2.89995 -0.00001 -0.00004 -0.00002 -0.00006 2.89989 R24 2.84697 0.00000 -0.00005 0.00003 -0.00002 2.84695 R25 2.06571 0.00001 -0.00002 0.00003 0.00001 2.06572 R26 2.06336 -0.00001 -0.00001 -0.00001 -0.00003 2.06333 R27 2.06378 0.00001 -0.00000 0.00003 0.00003 2.06381 R28 2.06417 -0.00000 -0.00001 0.00001 -0.00000 2.06416 R29 2.58312 -0.00000 0.00001 -0.00001 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00001 2.04051 R31 2.78612 -0.00001 0.00002 -0.00003 -0.00000 2.78612 R32 2.71817 0.00003 -0.00001 0.00006 0.00005 2.71821 R33 2.64717 -0.00003 0.00001 -0.00005 -0.00005 2.64712 R34 2.64594 -0.00003 0.00000 -0.00005 -0.00005 2.64590 R35 2.61892 0.00001 0.00003 -0.00000 0.00003 2.61894 R36 2.04990 0.00000 -0.00001 0.00002 0.00000 2.04990 R37 2.64529 -0.00003 -0.00001 -0.00004 -0.00005 2.64524 R38 2.04855 -0.00000 -0.00001 0.00000 -0.00001 2.04854 R39 2.64344 -0.00002 0.00000 -0.00002 -0.00002 2.64342 R40 2.62106 0.00001 0.00002 -0.00000 0.00002 2.62108 R41 2.04874 -0.00000 -0.00001 -0.00000 -0.00002 2.04872 R42 2.04810 0.00000 -0.00001 0.00001 0.00000 2.04810 R43 2.63469 0.00000 0.00002 -0.00000 0.00001 2.63470 R44 2.63579 0.00001 -0.00002 0.00003 0.00001 2.63580 R45 2.62017 -0.00002 -0.00003 -0.00002 -0.00004 2.62013 R46 2.04527 -0.00000 0.00001 -0.00001 -0.00000 2.04527 R47 2.61844 -0.00001 0.00001 -0.00003 -0.00002 2.61843 R48 2.62914 0.00001 -0.00002 0.00002 0.00000 2.62914 R49 2.04713 -0.00001 0.00001 -0.00001 -0.00001 2.04712 R50 2.61661 0.00000 0.00002 -0.00000 0.00002 2.61663 R51 2.04775 0.00000 -0.00001 0.00001 -0.00000 2.04775 A1 1.56202 0.00000 -0.00003 0.00004 0.00001 1.56203 A2 1.87122 -0.00000 0.00012 -0.00011 0.00001 1.87123 A3 1.91394 0.00000 0.00006 -0.00003 0.00003 1.91397 A4 2.10925 -0.00001 -0.00015 0.00004 -0.00011 2.10914 A5 2.25781 0.00000 0.00007 -0.00003 0.00004 2.25785 A6 1.79004 -0.00001 -0.00010 0.00005 -0.00005 1.78999 A7 1.78691 -0.00000 -0.00010 0.00005 -0.00004 1.78687 A8 1.95493 0.00001 -0.00004 0.00004 -0.00000 1.95493 A9 2.00712 0.00001 0.00012 -0.00006 0.00006 2.00718 A10 2.12394 0.00000 -0.00005 0.00005 0.00000 2.12395 A11 2.15210 -0.00001 -0.00007 0.00001 -0.00006 2.15204 A12 1.92672 0.00000 0.00002 -0.00001 0.00001 1.92673 A13 2.14289 0.00001 -0.00004 0.00007 0.00003 2.14291 A14 2.21355 -0.00001 0.00002 -0.00006 -0.00004 2.21351 A15 1.94487 0.00001 -0.00008 0.00008 -0.00000 1.94487 A16 1.90438 -0.00001 0.00003 -0.00007 -0.00004 1.90434 A17 1.85828 -0.00001 -0.00006 -0.00007 -0.00013 1.85815 A18 1.93154 -0.00001 0.00009 -0.00007 0.00002 1.93155 A19 1.91832 0.00001 0.00002 0.00007 0.00010 1.91841 A20 1.90470 0.00001 -0.00001 0.00006 0.00005 1.90476 A21 1.91377 0.00001 -0.00004 0.00002 -0.00002 1.91375 A22 1.93148 -0.00001 -0.00008 -0.00007 -0.00015 1.93134 A23 1.86630 -0.00001 0.00003 -0.00009 -0.00006 1.86624 A24 1.92047 -0.00000 0.00006 0.00001 0.00007 1.92053 A25 1.90584 0.00000 -0.00002 0.00008 0.00007 1.90590 A26 1.92513 0.00001 0.00005 0.00004 0.00009 1.92521 A27 1.93739 0.00000 -0.00001 0.00001 -0.00000 1.93739 A28 1.92781 0.00001 -0.00021 0.00016 -0.00005 1.92776 A29 1.88705 -0.00001 0.00011 -0.00008 0.00002 1.88708 A30 1.91098 -0.00001 0.00012 -0.00008 0.00003 1.91101 A31 1.91030 0.00000 -0.00000 0.00000 -0.00000 1.91030 A32 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A33 1.91659 0.00000 0.00012 -0.00003 0.00008 1.91668 A34 1.92513 0.00000 -0.00007 0.00004 -0.00004 1.92509 A35 1.92844 0.00000 -0.00006 0.00003 -0.00004 1.92840 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89850 -0.00000 0.00003 -0.00004 -0.00000 1.89850 A38 1.89427 -0.00000 -0.00001 0.00000 -0.00001 1.89426 A39 1.98767 -0.00000 0.00005 -0.00004 0.00001 1.98768 A40 2.13495 -0.00001 0.00000 0.00000 0.00000 2.13496 A41 2.16037 0.00001 -0.00004 0.00004 -0.00000 2.16037 A42 1.92605 -0.00000 0.00003 -0.00003 -0.00000 1.92605 A43 2.11047 0.00000 -0.00001 0.00001 0.00000 2.11047 A44 2.24640 0.00000 -0.00002 0.00002 0.00000 2.24640 A45 1.99402 -0.00001 -0.00001 -0.00000 -0.00001 1.99401 A46 2.08475 -0.00000 0.00001 -0.00001 -0.00001 2.08474 A47 2.20433 0.00001 0.00000 0.00001 0.00002 2.20435 A48 2.11104 0.00000 0.00003 -0.00000 0.00003 2.11106 A49 2.09064 0.00000 -0.00002 0.00001 -0.00001 2.09063 A50 2.08151 -0.00001 -0.00001 -0.00001 -0.00002 2.08149 A51 2.10537 0.00000 0.00000 0.00001 0.00001 2.10538 A52 2.09765 -0.00000 0.00000 -0.00001 -0.00000 2.09765 A53 2.08001 -0.00000 -0.00000 -0.00000 -0.00001 2.08000 A54 2.08683 0.00001 -0.00001 0.00003 0.00001 2.08684 A55 2.10356 0.00000 -0.00001 0.00001 -0.00000 2.10356 A56 2.09276 -0.00001 0.00002 -0.00003 -0.00001 2.09275 A57 2.09029 0.00001 -0.00001 0.00003 0.00002 2.09030 A58 2.09223 0.00000 -0.00002 0.00002 0.00000 2.09224 A59 2.10066 -0.00001 0.00003 -0.00005 -0.00002 2.10064 A60 2.08743 0.00001 -0.00003 0.00004 0.00001 2.08744 A61 2.09257 -0.00001 0.00003 -0.00004 -0.00001 2.09256 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A63 2.10451 0.00000 0.00002 -0.00001 0.00001 2.10452 A64 2.08303 -0.00000 -0.00003 -0.00000 -0.00004 2.08299 A65 2.09562 0.00000 0.00002 0.00001 0.00003 2.09565 A66 2.10595 -0.00001 0.00003 -0.00005 -0.00002 2.10593 A67 2.12981 0.00001 -0.00003 0.00004 0.00000 2.12981 A68 2.04698 0.00000 0.00000 0.00001 0.00001 2.04699 A69 2.08808 -0.00001 -0.00000 -0.00002 -0.00003 2.08805 A70 2.09423 0.00001 0.00003 0.00002 0.00005 2.09428 A71 2.10085 -0.00000 -0.00003 0.00000 -0.00002 2.10083 A72 2.06898 -0.00000 -0.00001 -0.00001 -0.00002 2.06896 A73 2.07356 -0.00001 0.00001 -0.00004 -0.00003 2.07353 A74 2.14064 0.00002 0.00000 0.00005 0.00005 2.14069 A75 2.06304 -0.00001 0.00001 -0.00004 -0.00003 2.06300 A76 2.09619 0.00001 0.00001 0.00004 0.00004 2.09623 A77 2.12396 0.00000 -0.00001 0.00000 -0.00001 2.12395 A78 2.07861 0.00000 -0.00001 0.00003 0.00002 2.07863 A79 2.12437 -0.00000 -0.00002 -0.00001 -0.00003 2.12434 A80 2.08020 -0.00000 0.00003 -0.00002 0.00001 2.08021 A81 2.07906 0.00001 -0.00002 0.00005 0.00003 2.07909 A82 2.05504 -0.00000 0.00002 -0.00002 -0.00000 2.05503 A83 2.14902 -0.00001 0.00000 -0.00003 -0.00003 2.14900 A84 3.14092 -0.00001 -0.00006 -0.00000 -0.00006 3.14086 A85 3.14275 -0.00000 -0.00015 0.00003 -0.00012 3.14263 D1 -0.00054 0.00000 -0.00008 0.00010 0.00002 -0.00052 D2 3.12120 0.00000 0.00021 0.00002 0.00023 3.12143 D3 0.00732 -0.00000 0.00004 -0.00008 -0.00004 0.00727 D4 -3.11132 -0.00000 0.00003 -0.00008 -0.00006 -3.11137 D5 1.21148 0.00000 -0.00017 0.00021 0.00004 1.21153 D6 -0.91024 0.00000 -0.00016 0.00022 0.00007 -0.91017 D7 -3.00746 0.00000 -0.00019 0.00027 0.00008 -3.00738 D8 0.00670 0.00000 0.00003 0.00019 0.00021 0.00692 D9 3.08363 -0.00000 -0.00024 -0.00009 -0.00033 3.08330 D10 -0.00826 -0.00000 -0.00002 -0.00022 -0.00024 -0.00850 D11 3.14041 -0.00000 0.00010 -0.00009 0.00001 3.14042 D12 -3.07804 0.00000 0.00029 0.00009 0.00037 -3.07767 D13 0.07063 0.00001 0.00041 0.00021 0.00062 0.07125 D14 -1.57928 -0.00000 -0.00005 -0.00001 -0.00005 -1.57934 D15 2.56582 0.00000 -0.00013 0.00008 -0.00005 2.56577 D16 0.51234 0.00001 -0.00010 0.00008 -0.00002 0.51232 D17 1.48352 -0.00001 -0.00038 -0.00034 -0.00072 1.48280 D18 -0.65456 -0.00001 -0.00046 -0.00026 -0.00072 -0.65528 D19 -2.70804 -0.00000 -0.00043 -0.00026 -0.00069 -2.70873 D20 -0.00322 -0.00000 -0.00002 -0.00010 -0.00013 -0.00335 D21 3.13172 -0.00000 0.00001 -0.00012 -0.00010 3.13161 D22 -0.00151 -0.00000 0.00001 -0.00002 -0.00001 -0.00152 D23 -3.13633 0.00000 -0.00002 -0.00001 -0.00003 -3.13636 D24 0.00577 0.00000 0.00001 0.00014 0.00015 0.00592 D25 3.13993 -0.00000 -0.00012 0.00001 -0.00011 3.13982 D26 -0.00640 -0.00000 0.00009 -0.00009 0.00000 -0.00640 D27 -3.12781 -0.00000 -0.00021 -0.00001 -0.00021 -3.12802 D28 0.01239 -0.00000 -0.00006 0.00002 -0.00004 0.01236 D29 3.14046 0.00000 -0.00005 0.00005 0.00000 3.14046 D30 0.93794 0.00000 -0.00004 0.00001 -0.00003 0.93791 D31 3.06627 -0.00001 -0.00013 -0.00005 -0.00018 3.06609 D32 -1.10159 0.00001 -0.00004 0.00005 0.00001 -1.10158 D33 3.06033 -0.00000 0.00001 -0.00008 -0.00007 3.06026 D34 -1.09452 -0.00001 -0.00008 -0.00014 -0.00022 -1.09475 D35 1.02080 0.00000 0.00000 -0.00003 -0.00003 1.02077 D36 -1.11780 0.00000 0.00007 -0.00000 0.00007 -1.11773 D37 1.01053 -0.00000 -0.00002 -0.00006 -0.00008 1.01045 D38 3.12586 0.00001 0.00006 0.00005 0.00011 3.12597 D39 -1.00442 0.00001 0.00026 0.00004 0.00030 -1.00413 D40 1.11870 0.00000 0.00025 0.00005 0.00030 1.11900 D41 -3.09995 0.00000 0.00020 0.00009 0.00028 -3.09967 D42 -3.12220 0.00001 0.00033 0.00005 0.00037 -3.12183 D43 -0.99908 0.00000 0.00032 0.00006 0.00038 -0.99870 D44 1.06546 0.00000 0.00026 0.00009 0.00036 1.06582 D45 1.05725 -0.00000 0.00028 -0.00009 0.00019 1.05744 D46 -3.10282 -0.00001 0.00027 -0.00008 0.00019 -3.10262 D47 -1.03828 -0.00000 0.00022 -0.00004 0.00018 -1.03811 D48 -0.02439 -0.00000 -0.00008 -0.00010 -0.00017 -0.02456 D49 -3.13258 -0.00000 -0.00005 -0.00002 -0.00007 -3.13264 D50 2.04502 -0.00000 -0.00012 -0.00007 -0.00019 2.04483 D51 -1.06317 0.00000 -0.00009 0.00001 -0.00009 -1.06325 D52 -2.12567 0.00000 -0.00003 0.00002 -0.00001 -2.12568 D53 1.04932 0.00001 -0.00000 0.00010 0.00010 1.04942 D54 1.01182 0.00000 0.00048 0.00000 0.00048 1.01230 D55 3.10629 0.00000 0.00051 0.00001 0.00052 3.10681 D56 -1.08243 0.00000 0.00040 0.00006 0.00046 -1.08197 D57 -1.12112 -0.00000 0.00067 -0.00015 0.00052 -1.12060 D58 0.97335 -0.00000 0.00070 -0.00015 0.00056 0.97391 D59 3.06782 -0.00000 0.00060 -0.00010 0.00050 3.06832 D60 3.09346 0.00000 0.00060 -0.00009 0.00051 3.09397 D61 -1.09525 0.00000 0.00063 -0.00009 0.00054 -1.09470 D62 0.99922 0.00000 0.00053 -0.00004 0.00048 0.99970 D63 2.35209 -0.00000 -0.00105 0.00006 -0.00099 2.35109 D64 -0.81135 -0.00000 -0.00073 -0.00003 -0.00076 -0.81211 D65 -1.79244 0.00000 -0.00113 0.00012 -0.00101 -1.79345 D66 1.32731 0.00000 -0.00081 0.00003 -0.00078 1.32653 D67 0.28904 -0.00000 -0.00106 0.00007 -0.00099 0.28805 D68 -2.87439 -0.00000 -0.00074 -0.00002 -0.00076 -2.87516 D69 -0.01257 0.00000 0.00000 0.00005 0.00005 -0.01252 D70 -3.13955 0.00000 -0.00001 0.00002 0.00001 -3.13953 D71 3.10378 0.00000 0.00002 0.00005 0.00007 3.10385 D72 -0.02320 0.00000 0.00001 0.00002 0.00003 -0.02317 D73 2.85715 0.00000 0.00017 0.00015 0.00031 2.85746 D74 -0.28604 0.00000 0.00019 0.00013 0.00032 -0.28572 D75 -0.29975 0.00000 0.00017 0.00018 0.00036 -0.29939 D76 2.84025 0.00000 0.00020 0.00016 0.00036 2.84061 D77 3.12795 0.00000 0.00005 -0.00000 0.00005 3.12801 D78 -0.03287 0.00000 0.00008 -0.00003 0.00005 -0.03282 D79 -0.01205 0.00000 0.00002 0.00002 0.00004 -0.01200 D80 3.11031 0.00000 0.00006 -0.00001 0.00005 3.11036 D81 -3.13141 -0.00000 -0.00005 0.00001 -0.00004 -3.13145 D82 0.00282 -0.00000 -0.00003 0.00001 -0.00002 0.00280 D83 0.00862 -0.00000 -0.00002 -0.00001 -0.00003 0.00858 D84 -3.14034 -0.00000 -0.00000 -0.00001 -0.00002 -3.14036 D85 0.00702 -0.00000 -0.00000 -0.00002 -0.00003 0.00700 D86 3.13907 -0.00000 -0.00001 -0.00002 -0.00002 3.13905 D87 -3.11553 -0.00000 -0.00003 0.00000 -0.00003 -3.11556 D88 0.01652 -0.00000 -0.00004 0.00001 -0.00002 0.01649 D89 3.13941 0.00000 -0.00003 0.00002 -0.00001 3.13940 D90 0.00152 0.00000 -0.00002 0.00002 -0.00001 0.00151 D91 0.00731 0.00000 -0.00003 0.00001 -0.00002 0.00729 D92 -3.13059 0.00000 -0.00002 0.00001 -0.00001 -3.13060 D93 3.14040 0.00000 0.00003 -0.00001 0.00002 3.14042 D94 0.00194 0.00000 0.00002 0.00000 0.00002 0.00196 D95 -0.00490 0.00000 0.00003 -0.00001 0.00002 -0.00488 D96 3.13983 0.00000 0.00001 0.00001 0.00002 3.13985 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 -3.13441 -0.00000 -0.00002 0.00001 -0.00002 -3.13443 D99 3.13820 -0.00000 0.00001 -0.00001 0.00000 3.13820 D100 0.00403 -0.00000 -0.00001 -0.00001 -0.00001 0.00401 D101 -3.10970 0.00000 0.00001 0.00008 0.00009 -3.10961 D102 0.02506 0.00000 0.00007 -0.00001 0.00006 0.02512 D103 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00002 D104 3.13479 -0.00000 0.00005 -0.00009 -0.00004 3.13475 D105 -0.02106 -0.00000 -0.00005 -0.00001 -0.00007 -0.02113 D106 3.10777 -0.00000 0.00001 -0.00007 -0.00006 3.10771 D107 -3.13032 0.00000 -0.00003 0.00007 0.00004 -3.13029 D108 -0.00149 0.00000 0.00004 0.00001 0.00004 -0.00145 D109 3.14091 -0.00000 0.00001 -0.00005 -0.00003 3.14088 D110 0.00142 0.00000 -0.00004 0.00002 -0.00001 0.00141 D111 0.00618 0.00000 -0.00005 0.00004 -0.00001 0.00617 D112 -3.13331 0.00000 -0.00010 0.00011 0.00001 -3.13330 D113 -3.14089 0.00000 0.00002 0.00001 0.00003 -3.14086 D114 -0.00036 0.00000 -0.00003 0.00007 0.00004 -0.00033 D115 -0.00141 -0.00000 0.00006 -0.00006 0.00001 -0.00140 D116 3.13912 0.00000 0.00002 -0.00000 0.00002 3.13914 D117 -0.00005 0.00000 -0.00004 0.00006 0.00002 -0.00002 D118 3.14046 0.00000 -0.00005 0.00005 -0.00000 3.14046 D119 -3.14056 0.00000 0.00000 0.00001 0.00001 -3.14054 D120 -0.00005 -0.00000 -0.00000 -0.00001 -0.00001 -0.00006 D121 3.13051 -0.00000 0.00006 -0.00010 -0.00004 3.13047 D122 0.00152 -0.00000 -0.00001 -0.00004 -0.00005 0.00147 D123 -0.01002 -0.00000 0.00006 -0.00008 -0.00002 -0.01004 D124 -3.13902 -0.00000 -0.00000 -0.00002 -0.00002 -3.13904 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003217 0.000006 NO RMS Displacement 0.000492 0.000004 NO Predicted change in Energy=-4.638538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962867 7.941512 6.658460 2 9 0 -2.021735 10.798113 2.891807 3 9 0 2.340293 9.549072 -0.065650 4 8 0 1.107756 8.410638 4.429438 5 7 0 1.137155 11.162078 5.060774 6 7 0 2.176467 10.890035 5.874929 7 7 0 2.718350 12.534784 4.423434 8 7 0 -0.480961 7.355359 6.489311 9 7 0 3.709276 4.232512 12.048129 10 6 0 3.097523 11.737459 5.457322 11 6 0 1.479638 12.138448 4.200030 12 6 0 -0.086274 10.389674 5.134634 13 6 0 -0.045571 9.171176 4.177142 14 6 0 -1.328653 8.303032 4.361868 15 6 0 -1.298183 7.074074 3.443390 16 6 0 -1.460436 7.856630 5.794707 17 6 0 -2.194765 7.253618 8.031875 18 6 0 -0.875182 7.013512 7.768152 19 6 0 2.936624 4.705375 11.327200 20 6 0 0.108120 6.427755 8.697515 21 6 0 -0.141539 6.380767 10.075082 22 6 0 0.780453 5.814132 10.940838 23 6 0 1.975484 5.292028 10.432163 24 6 0 2.241209 5.341953 9.059704 25 6 0 1.309798 5.907659 8.201645 26 6 0 0.055331 9.666631 2.739447 27 6 0 1.169720 9.361915 1.958968 28 6 0 1.257084 9.855474 0.666228 29 6 0 0.273953 10.652556 0.102283 30 6 0 -0.842601 10.962977 0.872097 31 6 0 -0.929570 10.468180 2.162406 32 1 0 4.074052 11.786690 5.917359 33 1 0 0.801811 12.521680 3.449426 34 1 0 0.991363 7.990929 5.300356 35 1 0 -2.195785 8.920957 4.114508 36 1 0 -2.751430 7.047807 8.933936 37 1 0 -1.054503 6.805346 10.478736 38 1 0 0.586566 5.780784 12.006878 39 1 0 3.169892 4.936788 8.674035 40 1 0 1.504903 5.944335 7.136173 41 1 0 1.963451 8.748474 2.365268 42 1 0 0.385730 11.017763 -0.911446 43 1 0 -1.644745 11.582348 0.488452 44 1 0 -0.932445 11.037178 4.898368 45 1 0 -0.174594 10.048108 6.167582 46 1 0 -0.407904 6.477573 3.652597 47 1 0 -2.183927 6.456551 3.607244 48 1 0 -1.277690 7.380570 2.395163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820121 0.000000 3 F 8.713289 5.416082 0.000000 4 O 4.664611 4.225881 4.798020 0.000000 5 N 5.452965 3.849088 5.507227 2.823096 0.000000 6 N 5.976660 5.150958 6.092249 3.062515 1.347970 7 N 7.640007 5.275445 5.404561 4.427486 2.188767 8 N 2.555787 5.212349 7.465880 2.807261 4.376086 9 N 9.344662 12.640801 13.299758 9.070231 10.171421 10 C 7.251226 5.802676 5.988795 4.010419 2.081191 11 C 6.587412 3.970839 5.063755 3.753331 1.345910 12 C 4.073123 2.990503 5.799809 2.416525 1.448737 13 C 4.022391 2.864304 4.882257 1.404363 2.478575 14 C 2.841775 2.977730 5.883596 2.439721 3.839639 15 C 3.722942 3.833567 5.628275 2.923566 5.025791 16 C 1.735100 4.170636 7.187050 2.960827 4.267566 17 C 1.717396 6.246094 9.560637 5.022241 5.933397 18 C 2.539888 6.278259 8.839503 4.126866 5.346962 19 C 8.189855 11.526606 12.394113 8.040700 9.175794 20 C 3.984993 7.572487 9.566519 4.811194 6.057938 21 C 4.697779 8.639881 10.910183 6.128166 7.045515 22 C 6.072640 9.873157 11.727134 7.017643 7.956313 23 C 6.756324 10.156363 11.334002 6.819926 8.000756 24 C 6.293337 9.272827 10.048967 5.669295 7.147323 25 C 4.977314 7.950474 9.092303 4.531586 6.124034 26 C 5.238722 2.370162 3.619868 2.353973 2.965681 27 C 6.417245 3.621911 2.346135 2.648015 3.586481 28 C 7.574832 4.073380 1.342709 4.033807 4.586244 29 C 7.798091 3.615635 2.348540 4.944259 5.058791 30 C 6.863437 2.344518 3.606842 4.793016 4.637251 31 C 5.543722 1.354145 4.062141 3.677446 3.626759 32 H 8.053127 6.876764 6.618856 4.733978 3.122378 33 H 6.741560 3.354704 4.853771 4.237298 2.134811 34 H 4.181247 4.770760 5.748169 0.973756 3.183526 35 H 2.831858 2.246999 6.200343 3.357528 4.126322 36 H 2.453815 7.148746 10.638351 6.086142 6.859279 37 H 4.418964 8.627817 11.412132 6.621657 7.289636 38 H 6.772946 10.726665 12.767987 8.037747 8.803967 39 H 7.120509 9.733565 9.916829 5.859748 7.479432 40 H 4.917103 7.349217 8.096806 3.683313 5.627376 41 H 6.584169 4.512202 2.586954 2.259898 3.711333 42 H 8.830622 4.506536 2.587033 5.986941 6.021036 43 H 7.284375 2.556024 4.507967 5.759112 5.368587 44 H 4.099229 2.295647 6.129172 3.358725 2.079717 45 H 3.528906 3.834728 6.739946 2.710512 2.046127 46 H 4.207869 4.674432 5.550860 2.576324 5.129790 47 H 3.481635 4.403103 6.597151 3.915308 5.940061 48 H 4.618461 3.532685 4.883421 3.299950 5.218885 6 7 8 9 10 6 N 0.000000 7 N 2.259574 0.000000 8 N 4.464675 6.428832 0.000000 9 N 9.207634 11.315725 7.629595 0.000000 10 C 1.319419 1.359568 5.750943 10.006858 0.000000 11 C 2.202134 1.319621 5.653556 11.360800 2.087853 12 C 2.432774 3.601835 3.346341 10.005661 3.472350 13 C 3.282439 4.360479 2.972017 10.022062 4.254846 14 C 4.611703 5.855745 2.478443 10.051292 5.708445 15 C 5.705009 6.849261 3.166166 10.353292 6.717538 16 C 4.736564 6.420885 1.301199 8.886250 5.995803 17 C 6.081416 8.065375 2.308025 7.753391 7.398748 18 C 5.284344 7.388170 1.381197 6.860715 6.590751 19 C 8.279802 10.440751 6.489027 1.157725 9.161417 20 C 5.670714 7.897904 2.466502 5.386467 6.901329 21 C 6.583915 8.831310 3.731326 4.830806 7.778778 22 C 7.305963 9.560292 4.876745 3.507937 8.397831 23 C 7.221251 9.440032 5.083064 2.596142 8.218978 24 C 6.397515 8.570850 4.250992 3.509525 7.390055 25 C 5.566758 7.757428 2.869624 4.833120 6.686841 26 C 3.978339 4.260726 4.437461 11.381235 4.574944 27 C 4.322434 4.305687 5.222549 11.599624 4.647378 28 C 5.389448 4.840516 6.571124 12.929757 5.466596 29 C 6.082713 5.309445 7.227416 13.990056 6.150286 30 C 5.843665 5.269056 6.685715 13.817469 6.094974 31 C 4.858832 4.763446 5.349113 12.574974 5.355840 32 H 2.099195 2.151601 6.380593 9.735759 1.080586 33 H 3.230326 2.149880 6.130031 12.292329 3.149118 34 H 3.184246 4.939443 1.996322 8.188113 4.300818 35 H 5.108124 6.107692 3.321357 10.945027 6.144505 36 H 6.957328 8.964934 3.350494 7.704855 8.263772 37 H 6.951179 9.150277 4.067798 5.637025 8.171882 38 H 8.138368 10.376398 5.836304 3.485709 9.202367 39 H 6.653048 8.717858 4.893999 3.488760 7.523404 40 H 5.147979 7.229484 2.520531 5.649505 6.238211 41 H 4.116962 4.375164 4.992358 10.825877 4.447578 42 H 7.019824 6.016927 8.302744 15.001206 6.959382 43 H 6.640413 5.952127 7.431832 14.707541 6.870432 44 H 3.262002 3.974505 4.036178 10.907252 4.128374 45 H 2.514353 4.194608 2.729152 9.137091 3.750350 46 H 5.575621 6.859843 2.970318 9.616466 6.573542 47 H 6.619004 7.851331 3.466159 10.532081 7.694446 48 H 6.029620 6.829945 4.171026 11.311934 6.892155 11 12 13 14 15 11 C 0.000000 12 C 2.526613 0.000000 13 C 3.336388 1.550221 0.000000 14 C 4.756376 2.548480 1.560160 0.000000 15 C 5.825519 3.914362 2.550542 1.534558 0.000000 16 C 5.433323 2.956405 2.519205 1.506542 2.483427 17 C 7.214281 4.761785 4.811968 3.914125 4.678706 18 C 6.673953 4.353880 4.270729 3.670323 4.345822 19 C 10.400478 8.932920 8.942047 8.924773 9.257364 20 C 7.397328 5.331859 5.289968 4.937491 5.477340 21 C 8.384233 6.362580 6.525435 6.143709 6.767411 22 C 9.269538 7.443038 7.596029 7.343419 7.881619 23 C 9.271398 7.635487 7.632676 7.538697 7.920577 24 C 8.389801 6.804619 6.612996 6.601633 6.860796 25 C 7.407058 5.607499 5.355763 5.238618 5.550052 26 C 3.204970 2.505945 1.524015 2.531218 3.008136 27 C 3.581556 3.566323 2.536455 3.624504 3.678079 28 C 4.212987 4.696449 3.806795 4.770102 4.688091 29 C 4.522508 5.052072 4.347535 5.121785 5.141998 30 C 4.224887 4.366913 3.843062 4.414755 4.684300 31 C 3.570152 3.090542 2.553984 3.112036 3.646471 32 H 3.131125 4.457872 5.180788 6.613974 7.562419 33 H 1.081536 2.859033 3.531785 4.813359 5.838358 34 H 4.318686 2.634909 1.931276 2.522031 3.087226 35 H 4.885519 2.765470 2.165630 1.093132 2.160340 36 H 8.137962 5.718901 5.870048 4.950120 5.679675 37 H 8.618933 6.507250 6.806261 6.303515 7.044693 38 H 10.107638 8.301947 8.555649 8.275021 8.863307 39 H 8.645091 7.270760 6.963569 7.082605 7.203564 40 H 6.854825 5.128260 4.644604 4.614028 4.771818 41 H 3.884887 3.816319 2.738198 3.875923 3.821546 42 H 5.346003 6.096914 5.430435 6.173873 6.111696 43 H 4.883321 5.043640 4.688020 5.084995 5.401508 44 H 2.742010 1.091370 2.188305 2.814315 4.237561 45 H 3.313196 1.091536 2.178878 2.763647 4.186711 46 H 5.992328 4.195761 2.768019 2.164057 1.091869 47 H 6.786535 4.711956 3.502362 2.170356 1.092120 48 H 5.787729 4.240152 2.810665 2.172893 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.430594 0.000000 18 C 2.224378 1.366931 0.000000 19 C 7.737767 6.609377 5.702998 0.000000 20 C 3.595601 2.535430 1.474350 4.228744 0.000000 21 C 4.715854 3.025277 2.502104 3.721536 1.400796 22 C 5.972943 4.402966 3.774331 2.455136 2.420963 23 C 6.315753 5.196171 4.264593 1.438417 2.790328 24 C 5.539493 4.938497 3.764851 2.455682 2.420788 25 C 4.155242 3.757977 2.486959 3.723056 1.400150 26 C 3.861122 6.236614 5.761317 10.327895 6.781717 27 C 4.888404 7.255679 6.591148 10.609857 7.425921 28 C 6.138533 8.540356 7.941073 11.958290 8.807438 29 C 6.574877 8.973616 8.563219 12.979120 9.578856 30 C 5.853477 8.176192 7.947007 12.757324 9.094464 31 C 4.505066 6.810639 6.584989 11.495687 7.753031 32 H 6.789033 8.019850 7.120645 8.983604 7.223301 33 H 5.690413 7.598078 7.197473 11.300946 8.072148 34 H 2.504743 4.261014 3.244896 7.134547 3.842437 35 H 2.120519 4.257439 4.327986 9.804881 5.703332 36 H 3.489358 1.079790 2.209193 6.600656 2.935537 37 H 4.817687 2.736471 2.724473 4.588994 2.160327 38 H 6.862246 5.070078 4.650067 2.672311 3.405784 39 H 6.185139 5.878742 4.636381 2.673434 3.405581 40 H 3.774870 4.025425 2.684649 4.598865 2.149997 41 H 4.927417 7.185804 6.345005 9.879774 6.994665 42 H 7.640260 10.040455 9.641543 14.004919 10.652576 43 H 6.486237 8.714566 8.629051 13.629386 9.850435 44 H 3.346354 5.072243 4.942553 9.817908 6.063256 45 H 2.568073 3.919931 3.501632 8.052710 4.425771 46 H 2.756493 4.793036 4.176527 8.557224 5.071485 47 H 2.696045 4.495864 4.397292 9.427851 5.582577 48 H 3.437576 5.712238 5.400533 10.232224 6.522880 21 22 23 24 25 21 C 0.000000 22 C 1.385885 0.000000 23 C 2.407207 1.399801 0.000000 24 C 2.790630 2.428050 1.398838 0.000000 25 C 2.416605 2.791439 2.407769 1.387016 0.000000 26 C 8.040349 9.090125 9.055497 7.964078 6.748271 27 C 8.745167 9.665003 9.434419 8.229740 7.136001 28 C 10.127008 11.051120 10.803455 9.580752 8.507088 29 C 10.857143 11.880285 11.761671 10.597546 9.443871 30 C 10.304518 11.424730 11.467176 10.399168 9.160313 31 C 8.940827 10.081925 10.179429 9.159954 7.892118 32 H 8.017598 8.470808 8.183402 7.400559 6.886368 33 H 9.082954 10.055492 10.119486 9.224725 8.160081 34 H 5.164698 6.049625 5.881157 4.765698 3.585930 35 H 6.797128 8.069024 8.395319 7.546598 6.170395 36 H 2.925523 4.245445 5.260338 5.277518 4.281327 37 H 1.084762 2.136143 3.387200 3.875163 3.403073 38 H 2.149872 1.084041 2.155854 3.408263 3.875430 39 H 3.874736 3.408452 2.154952 1.084136 2.150742 40 H 3.396827 3.875211 3.392713 2.145922 1.083809 41 H 8.335361 9.140582 8.776215 7.516448 6.523863 42 H 11.936647 12.950298 12.805812 11.622454 10.488827 43 H 11.009975 12.182211 12.310628 11.292011 10.021216 44 H 7.007572 8.168579 8.490329 7.734622 6.500097 45 H 5.359016 6.451562 6.740162 6.028960 4.846045 46 H 6.428735 7.414230 7.283445 6.127335 4.895829 47 H 6.783069 7.936111 8.076901 7.110096 5.797924 48 H 7.827618 8.928507 8.918437 7.807350 6.525320 26 27 28 29 30 26 C 0.000000 27 C 1.394225 0.000000 28 C 2.403770 1.386511 0.000000 29 C 2.823913 2.432167 1.385612 0.000000 30 C 2.444134 2.791797 2.382776 1.391283 0.000000 31 C 1.394807 2.381644 2.719451 2.393025 1.384661 32 H 5.544718 5.475723 6.264127 7.038617 7.092719 33 H 3.035229 3.512968 3.880996 3.869836 3.431658 34 H 3.200373 3.616114 5.002228 5.883783 5.639679 35 H 2.741230 4.020873 4.968527 5.019561 4.063764 36 H 7.287512 8.329507 9.607610 10.007260 9.163265 37 H 8.325580 9.168950 10.532428 11.146148 10.469877 38 H 10.063165 10.682933 12.069095 12.866673 12.364505 39 H 8.203124 8.287011 9.590479 10.701935 10.643557 40 H 5.940366 6.212539 7.564299 8.553257 8.362786 41 H 2.150336 1.082311 2.147357 3.406030 3.873953 42 H 3.906884 3.405254 2.144581 1.083289 2.166292 43 H 3.409869 3.874785 3.381466 2.166805 1.083623 44 H 2.741358 3.983175 4.909326 4.960420 4.027957 45 H 3.456949 4.471070 5.687856 6.111825 5.415291 46 H 3.349405 3.698202 4.806329 5.522694 5.295185 47 H 4.008985 4.733381 5.660637 5.994363 5.439491 48 H 2.668624 3.178964 3.942011 4.286117 3.916973 31 32 33 34 35 31 C 0.000000 32 H 6.393307 0.000000 33 H 2.978417 4.163948 0.000000 34 H 4.435480 4.928637 4.897916 0.000000 35 H 2.794262 7.125557 4.732137 3.525493 0.000000 36 H 7.802035 8.839907 8.524591 5.301026 5.200415 37 H 9.088086 8.480685 9.248436 5.692697 6.803068 38 H 11.008360 9.236650 10.895687 7.072909 8.938214 39 H 9.476455 7.438946 9.509729 5.045342 8.090327 40 H 7.150538 6.497626 7.572841 2.796872 5.629017 41 H 3.371662 5.128620 4.094129 3.183327 4.515399 42 H 3.388306 7.799202 4.631641 6.936497 6.026692 43 H 2.134237 7.887929 3.954156 6.557574 4.531547 44 H 2.794505 5.163829 2.703854 3.625227 2.586282 45 H 4.097302 4.597420 3.802669 2.518635 3.093670 46 H 4.291590 7.307790 6.167327 2.638807 3.062680 47 H 4.444563 8.538695 6.762051 3.911957 2.516100 48 H 3.115879 7.775661 5.645070 3.736481 2.484319 36 37 38 39 40 36 H 0.000000 37 H 2.307543 0.000000 38 H 4.710683 2.465370 0.000000 39 H 6.291740 4.959230 4.300435 0.000000 40 H 4.750365 4.297049 4.959220 2.480395 0.000000 41 H 8.262551 8.871987 10.181534 7.468935 5.552927 42 H 11.069501 12.229267 13.940924 11.688082 9.578956 43 H 9.649508 11.089360 13.088584 11.590857 9.268207 44 H 5.958993 7.004556 8.970395 8.264357 6.073343 45 H 4.826449 5.465876 7.272331 6.602536 4.538704 46 H 5.806016 6.864525 8.442067 6.355272 4.009797 47 H 5.389368 6.972422 8.870521 7.526315 5.130611 48 H 6.711050 8.107087 9.920677 8.073245 5.681793 41 42 43 44 45 41 H 0.000000 42 H 4.286692 0.000000 43 H 4.957051 2.530079 0.000000 44 H 4.476715 5.957508 4.500215 0.000000 45 H 4.551689 7.167065 6.063641 1.778624 0.000000 46 H 3.526688 6.486421 6.131909 4.755742 4.373591 47 H 4.898587 6.915659 6.024232 4.920910 4.846858 48 H 3.518103 5.189393 4.628738 4.444774 4.750129 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775689 1.773194 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363017 0.0722634 0.0650269 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9430235901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000519 0.000279 -0.000206 Rot= 1.000000 -0.000007 -0.000006 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816934 A.U. after 7 cycles NFock= 7 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 0.000007422 -0.000002680 -0.000003802 2 9 0.000001499 -0.000001696 0.000002799 3 9 0.000004144 0.000003522 -0.000002522 4 8 0.000013467 -0.000001469 0.000003590 5 7 -0.000025281 0.000009824 -0.000005418 6 7 0.000006342 0.000015071 0.000009859 7 7 0.000002436 -0.000010535 0.000010446 8 7 -0.000011546 0.000000510 -0.000000309 9 7 -0.000011392 0.000006729 -0.000010730 10 6 0.000010696 0.000006194 -0.000004234 11 6 -0.000019382 -0.000011499 0.000012655 12 6 0.000009267 -0.000021320 -0.000016449 13 6 -0.000021401 0.000010830 -0.000000135 14 6 0.000025342 0.000007702 0.000004066 15 6 -0.000003701 -0.000000272 0.000004226 16 6 -0.000004525 -0.000010682 0.000003967 17 6 -0.000001584 -0.000005351 -0.000000141 18 6 0.000004408 -0.000001728 -0.000000665 19 6 0.000020944 -0.000007483 0.000016590 20 6 0.000003632 -0.000001039 0.000000857 21 6 0.000004729 -0.000006381 -0.000008749 22 6 0.000001257 -0.000000047 -0.000012024 23 6 -0.000004101 0.000000745 -0.000000331 24 6 -0.000010275 0.000006486 0.000000804 25 6 0.000001074 0.000001249 0.000003507 26 6 -0.000000653 -0.000002672 -0.000007504 27 6 0.000008429 -0.000004604 0.000002867 28 6 -0.000015037 0.000007092 0.000008891 29 6 0.000014676 0.000001786 -0.000011248 30 6 0.000001705 -0.000003316 0.000008301 31 6 -0.000007485 0.000004372 -0.000000287 32 1 -0.000001267 0.000005004 0.000003172 33 1 -0.000000032 0.000007587 -0.000000908 34 1 -0.000000382 -0.000002452 0.000000999 35 1 -0.000003556 0.000004836 -0.000002800 36 1 -0.000000815 -0.000003473 -0.000002866 37 1 -0.000002449 -0.000001894 0.000000686 38 1 0.000000435 -0.000002406 0.000000990 39 1 0.000003563 0.000000888 0.000001092 40 1 0.000002712 0.000000605 -0.000001398 41 1 -0.000000794 0.000006396 -0.000000160 42 1 -0.000000831 0.000001373 0.000003477 43 1 -0.000003075 -0.000000499 0.000000278 44 1 -0.000009152 0.000003225 -0.000006263 45 1 0.000000910 -0.000002058 0.000003037 46 1 0.000003569 0.000002203 -0.000002002 47 1 0.000001678 -0.000004923 -0.000002365 48 1 0.000004381 -0.000003749 -0.000003845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025342 RMS 0.000007490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019988 RMS 0.000004226 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= -4.31D-08 DEPred=-4.64D-08 R= 9.29D-01 Trust test= 9.29D-01 RLast= 3.35D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00291 0.00314 0.00704 0.00939 Eigenvalues --- 0.01043 0.01103 0.01251 0.01445 0.01627 Eigenvalues --- 0.01713 0.01794 0.01866 0.02095 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02196 Eigenvalues --- 0.02204 0.02209 0.02215 0.02221 0.02233 Eigenvalues --- 0.02242 0.02262 0.02266 0.02275 0.02345 Eigenvalues --- 0.02369 0.02459 0.02501 0.02652 0.02933 Eigenvalues --- 0.03508 0.04511 0.04828 0.05035 0.05493 Eigenvalues --- 0.05611 0.05663 0.05869 0.06115 0.06469 Eigenvalues --- 0.07035 0.08177 0.08380 0.09423 0.12648 Eigenvalues --- 0.15483 0.15933 0.15986 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16023 0.16061 0.16284 0.16555 0.17354 Eigenvalues --- 0.18644 0.19236 0.20608 0.22026 0.22227 Eigenvalues --- 0.22755 0.23032 0.23223 0.23550 0.23988 Eigenvalues --- 0.24310 0.24574 0.24670 0.24808 0.24996 Eigenvalues --- 0.24999 0.25077 0.25219 0.25968 0.26042 Eigenvalues --- 0.27146 0.28221 0.29081 0.29383 0.30685 Eigenvalues --- 0.31006 0.33071 0.34179 0.34548 0.34583 Eigenvalues --- 0.34629 0.34685 0.34915 0.35156 0.35355 Eigenvalues --- 0.35438 0.35493 0.35539 0.35542 0.35570 Eigenvalues --- 0.35620 0.35762 0.35841 0.36076 0.36947 Eigenvalues --- 0.37685 0.39815 0.39903 0.41945 0.42534 Eigenvalues --- 0.42949 0.43450 0.44632 0.45803 0.46713 Eigenvalues --- 0.46799 0.46992 0.47169 0.47184 0.47338 Eigenvalues --- 0.47825 0.48159 0.49491 0.50105 0.52809 Eigenvalues --- 0.53364 0.53604 0.54232 0.56138 0.60228 Eigenvalues --- 0.64811 0.69583 1.30036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.74009617D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08732 0.02379 -0.16479 0.05367 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017660 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27886 -0.00001 -0.00001 -0.00002 -0.00003 3.27884 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00001 -0.00000 -0.00001 2.55895 R4 2.53735 0.00000 0.00001 0.00001 0.00003 2.53738 R5 2.65386 0.00001 0.00001 0.00004 0.00005 2.65391 R6 1.84013 0.00000 0.00000 0.00001 0.00001 1.84014 R7 2.54729 0.00002 0.00001 0.00003 0.00003 2.54733 R8 2.54340 -0.00001 -0.00001 -0.00002 -0.00003 2.54337 R9 2.73772 -0.00000 0.00001 0.00000 0.00001 2.73773 R10 2.49334 0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56921 -0.00001 0.00000 -0.00002 -0.00002 2.56919 R12 2.49372 0.00001 0.00001 0.00001 0.00002 2.49374 R13 2.45891 -0.00001 0.00000 -0.00001 -0.00001 2.45890 R14 2.61008 -0.00000 -0.00000 -0.00001 -0.00001 2.61007 R15 2.18778 -0.00002 -0.00000 -0.00001 -0.00001 2.18777 R16 2.04201 0.00000 0.00000 0.00000 0.00000 2.04201 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92949 -0.00001 -0.00002 -0.00004 -0.00006 2.92944 R19 2.06239 0.00001 0.00000 0.00002 0.00002 2.06241 R20 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R21 2.94828 -0.00001 0.00000 -0.00004 -0.00003 2.94824 R22 2.87997 -0.00000 -0.00002 0.00001 -0.00002 2.87995 R23 2.89989 0.00000 -0.00001 0.00001 -0.00001 2.89989 R24 2.84695 0.00000 -0.00001 0.00001 0.00000 2.84695 R25 2.06572 0.00001 0.00000 0.00002 0.00002 2.06574 R26 2.06333 -0.00000 -0.00001 -0.00000 -0.00001 2.06333 R27 2.06381 0.00000 0.00001 0.00000 0.00001 2.06382 R28 2.06416 0.00000 -0.00000 0.00001 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04051 R31 2.78612 -0.00000 0.00000 -0.00001 -0.00001 2.78611 R32 2.71821 0.00001 0.00001 0.00002 0.00003 2.71824 R33 2.64712 -0.00001 -0.00001 -0.00001 -0.00002 2.64710 R34 2.64590 -0.00000 -0.00001 -0.00000 -0.00002 2.64588 R35 2.61894 -0.00000 0.00001 -0.00001 0.00000 2.61894 R36 2.04990 0.00000 -0.00000 0.00001 0.00001 2.04991 R37 2.64524 -0.00001 -0.00001 -0.00001 -0.00002 2.64522 R38 2.04854 0.00000 -0.00000 0.00001 0.00000 2.04854 R39 2.64342 -0.00000 -0.00001 -0.00000 -0.00001 2.64341 R40 2.62108 -0.00000 0.00001 -0.00001 -0.00000 2.62108 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04811 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63471 R44 2.63580 -0.00000 -0.00000 0.00000 0.00000 2.63580 R45 2.62013 0.00000 -0.00001 0.00000 -0.00001 2.62012 R46 2.04527 -0.00000 0.00000 -0.00001 -0.00001 2.04526 R47 2.61843 -0.00001 -0.00000 -0.00001 -0.00001 2.61841 R48 2.62914 0.00001 -0.00000 0.00001 0.00001 2.62916 R49 2.04712 -0.00000 -0.00000 -0.00001 -0.00001 2.04711 R50 2.61663 -0.00000 0.00001 -0.00001 -0.00000 2.61663 R51 2.04775 0.00000 -0.00000 0.00000 0.00000 2.04775 A1 1.56203 0.00000 -0.00000 0.00001 0.00000 1.56204 A2 1.87123 0.00000 0.00001 -0.00001 0.00001 1.87124 A3 1.91397 -0.00001 -0.00000 -0.00000 -0.00001 1.91396 A4 2.10914 0.00001 -0.00002 0.00001 -0.00001 2.10914 A5 2.25785 0.00000 0.00002 -0.00002 0.00000 2.25785 A6 1.78999 0.00001 -0.00000 -0.00000 -0.00000 1.78999 A7 1.78687 0.00001 -0.00001 0.00001 0.00000 1.78688 A8 1.95493 0.00001 0.00000 0.00001 0.00001 1.95494 A9 2.00718 -0.00001 0.00000 -0.00000 0.00000 2.00718 A10 2.12395 0.00001 0.00001 0.00001 0.00001 2.12396 A11 2.15204 0.00000 -0.00001 -0.00000 -0.00001 2.15203 A12 1.92673 -0.00000 0.00001 -0.00000 0.00000 1.92674 A13 2.14291 0.00001 -0.00000 0.00005 0.00005 2.14296 A14 2.21351 -0.00001 -0.00001 -0.00005 -0.00005 2.21346 A15 1.94487 0.00001 -0.00000 0.00005 0.00005 1.94492 A16 1.90434 -0.00000 -0.00000 -0.00002 -0.00003 1.90431 A17 1.85815 -0.00001 -0.00003 -0.00001 -0.00004 1.85810 A18 1.93155 -0.00001 0.00001 -0.00005 -0.00004 1.93151 A19 1.91841 -0.00000 0.00002 0.00001 0.00003 1.91844 A20 1.90476 0.00000 0.00001 0.00002 0.00003 1.90479 A21 1.91375 0.00000 -0.00000 0.00002 0.00001 1.91376 A22 1.93134 0.00000 -0.00003 0.00003 0.00000 1.93134 A23 1.86624 0.00000 -0.00001 0.00004 0.00003 1.86627 A24 1.92053 -0.00000 0.00002 -0.00005 -0.00004 1.92050 A25 1.90590 -0.00000 0.00001 -0.00001 -0.00000 1.90590 A26 1.92521 -0.00000 0.00002 -0.00002 -0.00001 1.92521 A27 1.93739 0.00000 0.00000 0.00002 0.00003 1.93741 A28 1.92776 0.00001 -0.00002 0.00006 0.00004 1.92780 A29 1.88708 -0.00001 0.00001 -0.00003 -0.00003 1.88705 A30 1.91101 -0.00001 0.00001 -0.00004 -0.00003 1.91097 A31 1.91030 0.00000 0.00000 -0.00000 0.00000 1.91030 A32 1.88949 0.00000 0.00000 -0.00001 -0.00001 1.88948 A33 1.91668 -0.00000 0.00002 -0.00003 -0.00000 1.91667 A34 1.92509 0.00000 -0.00001 0.00002 0.00001 1.92510 A35 1.92840 0.00001 -0.00001 0.00004 0.00002 1.92842 A36 1.90037 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Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000814 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-1.356548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962765 7.941763 6.658531 2 9 0 -2.021747 10.798044 2.891863 3 9 0 2.340213 9.549166 -0.065752 4 8 0 1.107853 8.410749 4.429487 5 7 0 1.137076 11.162212 5.060784 6 7 0 2.176262 10.890312 5.875177 7 7 0 2.718525 12.534520 4.423223 8 7 0 -0.480934 7.355378 6.489356 9 7 0 3.709192 4.232274 12.048124 10 6 0 3.097493 11.737446 5.457369 11 6 0 1.479753 12.138325 4.199849 12 6 0 -0.086333 10.389754 5.134521 13 6 0 -0.045528 9.171228 4.177118 14 6 0 -1.328561 8.303053 4.361902 15 6 0 -1.298080 7.074032 3.443516 16 6 0 -1.460374 7.856708 5.794756 17 6 0 -2.194722 7.253782 8.031934 18 6 0 -0.875155 7.013580 7.768205 19 6 0 2.936580 4.705199 11.327204 20 6 0 0.108124 6.427761 8.697547 21 6 0 -0.141624 6.380550 10.075079 22 6 0 0.780349 5.813865 10.940822 23 6 0 1.975448 5.291919 10.432177 24 6 0 2.241254 5.342063 9.059746 25 6 0 1.309869 5.907822 8.201696 26 6 0 0.055326 9.666608 2.739404 27 6 0 1.169713 9.361936 1.958902 28 6 0 1.257001 9.855515 0.666169 29 6 0 0.273847 10.652568 0.102239 30 6 0 -0.842702 10.962933 0.872095 31 6 0 -0.929620 10.468133 2.162405 32 1 0 4.073984 11.786701 5.917487 33 1 0 0.802085 12.521485 3.449063 34 1 0 0.991420 7.990991 5.300381 35 1 0 -2.195710 8.920957 4.114498 36 1 0 -2.751401 7.048045 8.934001 37 1 0 -1.054651 6.804998 10.478738 38 1 0 0.586385 5.780354 12.006844 39 1 0 3.169992 4.937014 8.674090 40 1 0 1.505053 5.944662 7.136242 41 1 0 1.963498 8.748555 2.365171 42 1 0 0.385569 11.017781 -0.911488 43 1 0 -1.644888 11.582268 0.488474 44 1 0 -0.932492 11.037233 4.898085 45 1 0 -0.174747 10.048274 6.167493 46 1 0 -0.407825 6.477530 3.652803 47 1 0 -2.183846 6.456530 3.607371 48 1 0 -1.277520 7.380429 2.395259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819921 0.000000 3 F 8.713283 5.416076 0.000000 4 O 4.664602 4.225856 4.798112 0.000000 5 N 5.452777 3.849026 5.507344 2.823108 0.000000 6 N 5.976385 5.150918 6.092634 3.062638 1.347988 7 N 7.639834 5.275470 5.404291 4.427165 2.188765 8 N 2.555768 5.212294 7.465991 2.807332 4.376158 9 N 9.344679 12.640811 13.299979 9.070294 10.171663 10 C 7.250981 5.802664 5.988899 4.010253 2.081203 11 C 6.587277 3.970854 5.063545 3.753115 1.345895 12 C 4.072975 2.990324 5.799789 2.416529 1.448744 13 C 4.022345 2.864236 4.882269 1.404389 2.478596 14 C 2.841770 2.977667 5.883606 2.439729 3.839608 15 C 3.722963 3.833573 5.628359 2.923604 5.025809 16 C 1.735085 4.170537 7.187101 2.960863 4.267531 17 C 1.717395 6.245962 9.560698 5.022270 5.933333 18 C 2.539885 6.278180 8.839608 4.126916 5.346995 19 C 8.189880 11.526610 12.394318 8.040761 9.176015 20 C 3.984991 7.572430 9.566651 4.811241 6.058037 21 C 4.697768 8.639890 10.910366 6.128263 7.045744 22 C 6.072633 9.873171 11.727332 7.017731 7.956564 23 C 6.756333 10.156343 11.334184 6.819978 8.000941 24 C 6.293337 9.272738 10.049091 5.669279 7.147379 25 C 4.977316 7.950362 9.092398 4.531558 6.124035 26 C 5.238656 2.370152 3.619862 2.354013 2.965775 27 C 6.417225 3.621911 2.346135 2.648089 3.586604 28 C 7.574778 4.073360 1.342724 4.033876 4.586336 29 C 7.798017 3.615649 2.348528 4.944330 5.058861 30 C 6.863306 2.344526 3.606833 4.793052 4.637279 31 C 5.543588 1.354139 4.062141 3.677470 3.626786 32 H 8.052858 6.876756 6.619039 4.733829 3.122395 33 H 6.741560 3.354809 4.853292 4.237084 2.134828 34 H 4.181217 4.770710 5.748263 0.973760 3.183593 35 H 2.831836 2.246899 6.200301 3.357537 4.126275 36 H 2.453808 7.148589 10.638407 6.086169 6.859187 37 H 4.418950 8.627882 11.412354 6.621804 7.289939 38 H 6.772932 10.726716 12.768220 8.037863 8.804283 39 H 7.120513 9.733446 9.916921 5.859685 7.479426 40 H 4.917115 7.349040 8.096830 3.683188 5.627233 41 H 6.584217 4.512204 2.586944 2.260009 3.711475 42 H 8.830538 4.506544 2.587031 5.987013 6.021101 43 H 7.284207 2.556035 4.507959 5.759141 5.368594 44 H 4.099160 2.295346 6.128998 3.358722 2.079713 45 H 3.528675 3.834490 6.739991 2.710575 2.046104 46 H 4.207861 4.674464 5.551064 2.576402 5.129851 47 H 3.481696 4.403063 6.597222 3.915370 5.940065 48 H 4.618510 3.532787 4.883440 3.299946 5.218926 6 7 8 9 10 6 N 0.000000 7 N 2.259566 0.000000 8 N 4.464714 6.428760 0.000000 9 N 9.207856 11.315821 7.629603 0.000000 10 C 1.319419 1.359559 5.750884 10.006989 0.000000 11 C 2.202132 1.319629 5.653558 11.360962 2.087856 12 C 2.432790 3.601831 3.346450 10.005922 3.472355 13 C 3.282530 4.360308 2.972093 10.022172 4.254774 14 C 4.611691 5.855593 2.478431 10.051278 5.708332 15 C 5.705087 6.849078 3.166074 10.353146 6.717447 16 C 4.736490 6.420764 1.301193 8.886256 5.995674 17 C 6.081238 8.065295 2.308016 7.753418 7.398593 18 C 5.284293 7.388113 1.381192 6.860729 6.590661 19 C 8.279994 10.440822 6.489039 1.157719 9.161515 20 C 5.670743 7.897882 2.466490 5.386484 6.901293 21 C 6.584051 8.831493 3.731331 4.830816 7.778911 22 C 7.306138 9.560482 4.876746 3.507944 8.397990 23 C 7.221397 9.440072 5.083062 2.596151 8.219034 24 C 6.397560 8.570681 4.250959 3.509541 7.389939 25 C 5.566735 7.757209 2.869583 4.833137 6.686662 26 C 3.978554 4.260609 4.437511 11.381344 4.574984 27 C 4.322763 4.305459 5.222636 11.599775 4.647435 28 C 5.389768 4.840307 6.571195 12.929925 5.466687 29 C 6.082969 5.309340 7.227477 13.990208 6.150394 30 C 5.843822 5.269036 6.685728 13.817566 6.095060 31 C 4.858951 4.763424 5.349118 12.575052 5.355892 32 H 2.099203 2.151587 6.380513 9.735869 1.080588 33 H 3.230344 2.149861 6.130105 12.292524 3.149112 34 H 3.184384 4.939225 1.996371 8.188179 4.300711 35 H 5.108081 6.107606 3.321361 10.945046 6.144421 36 H 6.957103 8.964854 3.350487 7.704906 8.263596 37 H 6.951357 9.150603 4.067830 5.637028 8.172117 38 H 8.138595 10.376709 5.836313 3.485710 9.202621 39 H 6.653057 8.717556 4.893957 3.488768 7.523193 40 H 5.147840 7.229053 2.520462 5.649520 6.237854 41 H 4.117345 4.374834 4.992504 10.826071 4.447595 42 H 7.020089 6.016836 8.302802 15.001370 6.959510 43 H 6.640524 5.952176 7.431822 14.707620 6.870529 44 H 3.262000 3.974580 4.036348 10.907601 4.128423 45 H 2.514303 4.194629 2.729292 9.137431 3.750351 46 H 5.575759 6.859645 2.970184 9.616258 6.573464 47 H 6.619056 7.851166 3.466074 10.531929 7.694355 48 H 6.029736 6.829763 4.170948 11.311762 6.892086 11 12 13 14 15 11 C 0.000000 12 C 2.526606 0.000000 13 C 3.336265 1.550191 0.000000 14 C 4.756280 2.548410 1.560143 0.000000 15 C 5.825415 3.914313 2.550547 1.534554 0.000000 16 C 5.433260 2.956386 2.519227 1.506542 2.483395 17 C 7.214251 4.761789 4.811989 3.914121 4.678660 18 C 6.673962 4.353974 4.270788 3.670316 4.345740 19 C 10.400620 8.933168 8.942154 8.924764 9.257227 20 C 7.397378 5.332013 5.290038 4.937469 5.477218 21 C 8.384460 6.362852 6.525570 6.143714 6.767269 22 C 9.269772 7.443321 7.596160 7.343415 7.881465 23 C 9.271510 7.635707 7.632768 7.538676 7.920435 24 C 8.389735 6.804722 6.613012 6.601573 6.860658 25 C 7.406944 5.607554 5.355759 5.238555 5.549930 26 C 3.204883 2.505911 1.524006 2.531190 3.008144 27 C 3.581382 3.566317 2.536467 3.624502 3.678123 28 C 4.212805 4.696394 3.806782 4.770085 4.688149 29 C 4.522398 5.051996 4.347529 5.121783 5.142082 30 C 4.224843 4.366796 3.843029 4.414722 4.684349 31 C 3.570126 3.090428 2.553947 3.111995 3.646495 32 H 3.131126 4.457884 5.180730 6.613860 7.562331 33 H 1.081539 2.859079 3.531676 4.813325 5.838276 34 H 4.318567 2.634981 1.931306 2.521991 3.087162 35 H 4.885465 2.765372 2.165603 1.093143 2.160344 36 H 8.137925 5.718887 5.870059 4.950112 5.679635 37 H 8.619283 6.507594 6.806452 6.303561 7.044571 38 H 10.107971 8.302286 8.555814 8.275033 8.863148 39 H 8.644919 7.270803 6.963541 7.082525 7.203431 40 H 6.854524 5.128181 4.644507 4.613929 4.771714 41 H 3.884661 3.816365 2.738246 3.875959 3.821616 42 H 5.345897 6.096830 5.430425 6.173867 6.111783 43 H 4.883327 5.043504 4.687981 5.084955 5.401550 44 H 2.742055 1.091383 2.188258 2.814268 4.237498 45 H 3.313202 1.091539 2.178876 2.763556 4.186651 46 H 5.992229 4.195753 2.768063 2.164049 1.091865 47 H 6.786441 4.711900 3.502370 2.170363 1.092126 48 H 5.787631 4.240109 2.810656 2.172907 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430587 0.000000 18 C 2.224376 1.366933 0.000000 19 C 7.737777 6.609413 5.703018 0.000000 20 C 3.595591 2.535440 1.474347 4.228767 0.000000 21 C 4.715857 3.025258 2.502091 3.721553 1.400784 22 C 5.972943 4.402958 3.774322 2.455150 2.420957 23 C 6.315750 5.196190 4.264599 1.438432 2.790336 24 C 5.539463 4.938517 3.764844 2.455696 2.420778 25 C 4.155210 3.758003 2.486955 3.723075 1.400141 26 C 3.861121 6.236611 5.761353 10.327997 6.781769 27 C 4.888440 7.255719 6.591226 10.610000 7.426014 28 C 6.138547 8.540369 7.941133 11.958445 8.807522 29 C 6.574884 8.973608 8.563263 12.979260 9.578924 30 C 5.853438 8.176127 7.946998 12.757410 9.094480 31 C 4.505020 6.810573 6.584975 11.495757 7.753038 32 H 6.788890 8.019658 7.120521 8.983674 7.223228 33 H 5.690443 7.598175 7.197579 11.301129 8.072277 34 H 2.504742 4.261029 3.244934 7.134611 3.842479 35 H 2.120521 4.257438 4.327993 9.804904 5.703334 36 H 3.489348 1.079789 2.209200 6.600717 2.935566 37 H 4.817717 2.736424 2.724466 4.589006 2.160323 38 H 6.862253 5.070055 4.650055 2.672317 3.405777 39 H 6.185101 5.878770 4.636375 2.673431 3.405571 40 H 3.774820 4.025469 2.684652 4.598880 2.149993 41 H 4.927509 7.185913 6.345145 9.879962 6.994818 42 H 7.640261 10.040438 9.641583 14.005068 10.652644 43 H 6.486175 8.714465 8.629014 13.629453 9.850426 44 H 3.346403 5.072350 4.942738 9.818245 6.063500 45 H 2.568021 3.919901 3.501745 8.053038 4.425981 46 H 2.756439 4.792949 4.176396 8.557022 5.071304 47 H 2.696027 4.495830 4.397217 9.427711 5.582459 48 H 3.437565 5.712215 5.400465 10.232064 6.522762 21 22 23 24 25 21 C 0.000000 22 C 1.385885 0.000000 23 C 2.407204 1.399790 0.000000 24 C 2.790603 2.428021 1.398833 0.000000 25 C 2.416582 2.791421 2.407774 1.387015 0.000000 26 C 8.040466 9.090244 9.055580 7.964088 6.748258 27 C 8.745318 9.665159 9.434544 8.229797 7.136037 28 C 10.127147 11.051272 10.803586 9.580821 8.507129 29 C 10.857269 11.880424 11.761786 10.597598 9.443896 30 C 10.304594 11.424818 11.467238 10.399163 9.160282 31 C 8.940899 10.082004 10.179476 9.159931 7.892071 32 H 8.017693 8.470932 8.183427 7.400409 6.886158 33 H 9.083268 10.055799 10.119649 9.224699 8.160019 34 H 5.164790 6.049711 5.881210 4.765682 3.585894 35 H 6.797165 8.069054 8.395328 7.546562 6.170353 36 H 2.925498 4.245443 5.260381 5.277574 4.281389 37 H 1.084765 2.136139 3.387193 3.875140 3.403058 38 H 2.149872 1.084042 2.155839 3.408236 3.875413 39 H 3.874709 3.408422 2.154939 1.084136 2.150740 40 H 3.396808 3.875194 3.392717 2.145922 1.083811 41 H 8.335566 9.140789 8.776392 7.516559 6.523957 42 H 11.936771 12.950438 12.805934 11.622514 10.488858 43 H 11.010026 12.182275 12.310668 11.291987 10.021164 44 H 7.007955 8.168970 8.490637 7.734794 6.500222 45 H 5.359340 6.451906 6.740458 6.029146 4.846175 46 H 6.428522 7.414002 7.283239 6.127147 4.895658 47 H 6.782896 7.935929 8.076758 7.109988 5.797840 48 H 7.827493 8.928359 8.918280 7.807182 6.525171 26 27 28 29 30 26 C 0.000000 27 C 1.394226 0.000000 28 C 2.403749 1.386506 0.000000 29 C 2.823917 2.432181 1.385605 0.000000 30 C 2.444127 2.791802 2.382757 1.391289 0.000000 31 C 1.394807 2.381656 2.719436 2.393038 1.384660 32 H 5.544783 5.475826 6.264281 7.038779 7.092841 33 H 3.035060 3.512617 3.880572 3.869511 3.431498 34 H 3.200401 3.616180 5.002289 5.883841 5.639695 35 H 2.741175 4.020837 4.968458 5.019503 4.063678 36 H 7.287498 8.329540 9.607613 10.007234 9.163177 37 H 8.325752 9.169151 10.532611 11.146319 10.470002 38 H 10.063322 10.683124 12.069282 12.866848 12.364629 39 H 8.203091 8.287026 9.590515 10.701955 10.643521 40 H 5.940267 6.212492 7.564268 8.553213 8.362687 41 H 2.150347 1.082306 2.147349 3.406031 3.873953 42 H 3.906884 3.405267 2.144588 1.083284 2.166293 43 H 3.409863 3.874792 3.381450 2.166809 1.083625 44 H 2.741222 3.983049 4.909118 4.960177 4.027677 45 H 3.456935 4.471115 5.687849 6.111769 5.415165 46 H 3.349481 3.698340 4.806496 5.522873 5.295308 47 H 4.008972 4.733412 5.660671 5.994409 5.439491 48 H 2.668619 3.178951 3.942030 4.286208 3.917069 31 32 33 34 35 31 C 0.000000 32 H 6.393380 0.000000 33 H 2.978346 4.163935 0.000000 34 H 4.435484 4.928533 4.897816 0.000000 35 H 2.794173 7.125470 4.732165 3.525472 0.000000 36 H 7.801949 8.839689 8.524691 5.301043 5.200404 37 H 9.088211 8.480877 9.248893 5.692835 6.803150 38 H 11.008475 9.236873 10.896100 7.073021 8.938264 39 H 9.476399 7.438701 9.509580 5.045282 8.090268 40 H 7.150418 6.497245 7.572586 2.796725 5.628935 41 H 3.371675 5.128687 4.093740 3.183440 4.515404 42 H 3.388312 7.799394 4.631308 6.936557 6.026625 43 H 2.134234 7.888059 3.954098 6.557579 4.531450 44 H 2.794249 5.163883 2.703965 3.625310 2.586185 45 H 4.097175 4.597428 3.802741 2.518778 3.093530 46 H 4.291674 7.307715 6.167234 2.638743 3.062683 47 H 4.444543 8.538606 6.761991 3.911926 2.516091 48 H 3.115954 7.775598 5.644973 3.736390 2.484367 36 37 38 39 40 36 H 0.000000 37 H 2.307432 0.000000 38 H 4.710649 2.465361 0.000000 39 H 6.291812 4.959207 4.300407 0.000000 40 H 4.750452 4.297039 4.959204 2.480394 0.000000 41 H 8.262659 8.872238 10.181773 7.468998 5.552936 42 H 11.069465 12.229433 13.941100 11.688116 9.578922 43 H 9.649378 11.089458 13.088684 11.590806 9.268093 44 H 5.959084 7.005029 8.970854 8.264458 6.073323 45 H 4.826395 5.466251 7.272722 6.602673 4.538704 46 H 5.805936 6.864329 8.441831 6.355099 4.009663 47 H 5.389341 6.972245 8.870318 7.526231 5.130587 48 H 6.711032 8.106998 9.920531 8.073064 5.681642 41 42 43 44 45 41 H 0.000000 42 H 4.286694 0.000000 43 H 4.957053 2.530078 0.000000 44 H 4.476657 5.957248 4.499916 0.000000 45 H 4.551814 7.166999 6.063474 1.778656 0.000000 46 H 3.526857 6.486609 6.132019 4.755722 4.373580 47 H 4.898663 6.915706 6.024217 4.920840 4.846786 48 H 3.518078 5.189487 4.628849 4.444704 4.750080 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775672 1.773198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363095 0.0722622 0.0650264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9478023203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000343 0.000047 -0.000001 Rot= 1.000000 -0.000001 -0.000005 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1713 1445. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 6 cycles NFock= 6 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 -0.000000767 -0.000005756 -0.000002462 2 9 -0.000004885 0.000000152 -0.000001360 3 9 -0.000002664 0.000004814 0.000003679 4 8 0.000002473 0.000006004 -0.000001509 5 7 -0.000022448 0.000004295 0.000010183 6 7 0.000004787 -0.000001863 -0.000009375 7 7 -0.000006106 -0.000001633 0.000010503 8 7 -0.000002247 -0.000001468 -0.000001764 9 7 -0.000000296 0.000001038 -0.000001427 10 6 0.000006560 0.000012369 0.000006195 11 6 -0.000001816 -0.000009330 -0.000007626 12 6 0.000003635 0.000006100 -0.000000894 13 6 -0.000003785 -0.000006785 0.000006333 14 6 0.000008410 0.000006570 0.000001498 15 6 -0.000005018 -0.000002592 -0.000001550 16 6 -0.000000711 -0.000003361 0.000000718 17 6 0.000000912 -0.000001661 0.000001058 18 6 0.000000926 -0.000003344 -0.000001916 19 6 0.000001526 0.000002293 0.000001011 20 6 -0.000000946 0.000000063 -0.000002325 21 6 0.000000939 -0.000004172 0.000001903 22 6 -0.000005179 0.000001697 -0.000002950 23 6 0.000005925 -0.000003524 0.000001949 24 6 -0.000003819 0.000003521 -0.000003259 25 6 0.000006903 -0.000001104 -0.000000869 26 6 0.000005038 -0.000001389 -0.000004660 27 6 -0.000000671 -0.000000658 0.000005531 28 6 0.000004644 0.000003047 -0.000005956 29 6 0.000002083 0.000001291 -0.000000375 30 6 -0.000000601 -0.000000329 0.000004352 31 6 0.000000417 0.000002331 -0.000006299 32 1 -0.000002603 0.000003514 0.000003891 33 1 -0.000002169 0.000002810 0.000000909 34 1 -0.000001400 0.000000847 -0.000001915 35 1 0.000000915 -0.000000896 -0.000001008 36 1 -0.000001005 -0.000003647 -0.000002265 37 1 -0.000000310 -0.000003105 -0.000000301 38 1 -0.000000535 -0.000002000 0.000000415 39 1 0.000003662 0.000001244 -0.000000129 40 1 0.000002801 0.000000077 0.000000333 41 1 0.000000756 0.000003067 0.000002215 42 1 0.000001002 0.000001775 0.000001293 43 1 -0.000001845 -0.000000340 0.000000788 44 1 -0.000003992 -0.000002848 0.000002219 45 1 -0.000002283 -0.000003009 0.000000052 46 1 0.000005734 0.000000199 -0.000000360 47 1 0.000004947 -0.000002072 -0.000002150 48 1 0.000003105 -0.000002229 -0.000002325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022448 RMS 0.000004146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008295 RMS 0.000002185 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= -1.19D-08 DEPred=-1.36D-08 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.11D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00297 0.00315 0.00669 0.00815 Eigenvalues --- 0.01000 0.01103 0.01249 0.01391 0.01620 Eigenvalues --- 0.01700 0.01794 0.01868 0.02095 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02205 0.02209 0.02216 0.02221 0.02233 Eigenvalues --- 0.02244 0.02262 0.02268 0.02279 0.02367 Eigenvalues --- 0.02434 0.02462 0.02507 0.02915 0.03186 Eigenvalues --- 0.03698 0.04528 0.04854 0.05026 0.05518 Eigenvalues --- 0.05603 0.05670 0.05867 0.06542 0.06583 Eigenvalues --- 0.07090 0.08211 0.08392 0.09480 0.12686 Eigenvalues --- 0.15325 0.15795 0.15956 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16027 0.16239 0.16630 0.17060 Eigenvalues --- 0.18867 0.19160 0.20812 0.22018 0.22337 Eigenvalues --- 0.22878 0.23010 0.23287 0.23547 0.23985 Eigenvalues --- 0.24289 0.24626 0.24757 0.24826 0.24996 Eigenvalues --- 0.25017 0.25118 0.25246 0.25978 0.26011 Eigenvalues --- 0.28095 0.28990 0.29122 0.29727 0.30642 Eigenvalues --- 0.31506 0.33073 0.34491 0.34549 0.34601 Eigenvalues --- 0.34688 0.34732 0.34807 0.35097 0.35348 Eigenvalues --- 0.35414 0.35493 0.35540 0.35551 0.35600 Eigenvalues --- 0.35610 0.35745 0.35802 0.36082 0.36623 Eigenvalues --- 0.37865 0.39822 0.39929 0.41952 0.42529 Eigenvalues --- 0.42947 0.43417 0.45244 0.45800 0.46608 Eigenvalues --- 0.46720 0.46930 0.47247 0.47297 0.47680 Eigenvalues --- 0.47758 0.48129 0.49957 0.51083 0.52539 Eigenvalues --- 0.53477 0.53611 0.54528 0.56234 0.60101 Eigenvalues --- 0.64832 0.67620 1.29717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.43016878D-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: 1.28768 -0.28768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014818 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 3.27884 0.00000 -0.00001 -0.00000 -0.00001 3.27882 R2 3.24541 0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55895 0.00000 -0.00000 0.00000 0.00000 2.55895 R4 2.53738 -0.00000 0.00001 -0.00001 0.00000 2.53738 R5 2.65391 -0.00000 0.00001 -0.00000 0.00001 2.65392 R6 1.84014 -0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54733 0.00001 0.00001 0.00001 0.00002 2.54735 R8 2.54337 -0.00000 -0.00001 0.00000 -0.00001 2.54337 R9 2.73773 -0.00000 0.00000 -0.00001 -0.00001 2.73772 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56919 -0.00000 -0.00001 -0.00001 -0.00001 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00001 2.49375 R13 2.45890 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00001 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00002 -0.00001 -0.00002 2.92941 R19 2.06241 -0.00000 0.00001 0.00000 0.00001 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94824 -0.00000 -0.00001 -0.00001 -0.00002 2.94822 R22 2.87995 0.00001 -0.00000 0.00001 0.00001 2.87996 R23 2.89989 0.00000 -0.00000 0.00001 0.00001 2.89989 R24 2.84695 0.00000 0.00000 0.00000 0.00000 2.84695 R25 2.06574 0.00000 0.00001 0.00000 0.00001 2.06575 R26 2.06333 0.00000 -0.00000 0.00001 0.00000 2.06333 R27 2.06382 -0.00000 0.00000 -0.00000 -0.00000 2.06382 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00001 -0.00000 0.00000 2.71825 R33 2.64710 0.00000 -0.00001 0.00000 -0.00000 2.64710 R34 2.64588 0.00000 -0.00000 0.00001 0.00000 2.64589 R35 2.61894 -0.00000 0.00000 -0.00000 -0.00000 2.61894 R36 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64522 0.00000 -0.00001 0.00000 -0.00000 2.64522 R38 2.04854 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63471 -0.00000 0.00000 -0.00001 -0.00000 2.63470 R44 2.63580 0.00001 0.00000 0.00001 0.00001 2.63581 R45 2.62012 0.00000 -0.00000 0.00001 0.00000 2.62012 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00001 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00001 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61663 -0.00000 -0.00000 -0.00001 -0.00001 2.61662 R51 2.04775 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56203 A2 1.87124 -0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.91396 -0.00001 -0.00000 -0.00002 -0.00002 1.91394 A4 2.10914 0.00001 -0.00000 0.00001 0.00001 2.10914 A5 2.25785 0.00000 0.00000 -0.00000 -0.00000 2.25785 A6 1.78999 0.00001 -0.00000 0.00002 0.00002 1.79001 A7 1.78688 0.00001 0.00000 0.00001 0.00002 1.78689 A8 1.95494 0.00000 0.00000 0.00001 0.00001 1.95495 A9 2.00718 -0.00001 0.00000 -0.00002 -0.00002 2.00716 A10 2.12396 0.00000 0.00000 0.00001 0.00001 2.12397 A11 2.15203 0.00000 -0.00000 0.00001 0.00001 2.15204 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14296 0.00000 0.00001 0.00001 0.00002 2.14299 A14 2.21346 -0.00000 -0.00002 -0.00001 -0.00003 2.21343 A15 1.94492 -0.00000 0.00001 -0.00001 0.00000 1.94492 A16 1.90431 0.00000 -0.00001 0.00002 0.00001 1.90433 A17 1.85810 0.00000 -0.00001 0.00001 -0.00001 1.85810 A18 1.93151 0.00000 -0.00001 0.00000 -0.00001 1.93151 A19 1.91844 -0.00000 0.00001 -0.00002 -0.00001 1.91843 A20 1.90479 -0.00000 0.00001 -0.00000 0.00000 1.90479 A21 1.91376 -0.00000 0.00000 -0.00002 -0.00001 1.91375 A22 1.93134 0.00000 0.00000 0.00002 0.00002 1.93136 A23 1.86627 -0.00000 0.00001 -0.00003 -0.00002 1.86625 A24 1.92050 -0.00000 -0.00001 -0.00000 -0.00001 1.92049 A25 1.90590 0.00000 -0.00000 0.00002 0.00002 1.90592 A26 1.92521 0.00000 -0.00000 0.00001 0.00001 1.92521 A27 1.93741 0.00000 0.00001 0.00001 0.00001 1.93743 A28 1.92780 0.00000 0.00001 0.00001 0.00002 1.92782 A29 1.88705 -0.00000 -0.00001 -0.00000 -0.00001 1.88704 A30 1.91097 -0.00000 -0.00001 -0.00002 -0.00003 1.91094 A31 1.91030 0.00000 0.00000 0.00001 0.00001 1.91031 A32 1.88948 0.00000 -0.00000 0.00000 -0.00000 1.88948 A33 1.91667 -0.00000 -0.00000 -0.00002 -0.00002 1.91666 A34 1.92510 0.00000 0.00000 0.00001 0.00001 1.92511 A35 1.92842 0.00000 0.00001 0.00001 0.00002 1.92845 A36 1.90037 0.00000 -0.00000 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A55 2.10355 -0.00000 -0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00001 2.09032 A58 2.09224 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10062 -0.00000 -0.00001 -0.00000 -0.00001 2.10061 A60 2.08746 0.00000 0.00000 0.00001 0.00001 2.08747 A61 2.09255 -0.00000 -0.00000 -0.00001 -0.00001 2.09254 A62 2.10318 -0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 -0.00000 -0.00000 -0.00000 2.10451 A64 2.08300 0.00000 0.00000 0.00001 0.00001 2.08300 A65 2.09565 -0.00000 0.00000 -0.00000 -0.00000 2.09565 A66 2.10595 -0.00001 0.00001 -0.00002 -0.00002 2.10594 A67 2.12977 0.00001 -0.00001 0.00002 0.00001 2.12978 A68 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 -0.00001 0.00000 -0.00001 2.08802 A70 2.09430 -0.00000 0.00001 -0.00001 0.00000 2.09430 A71 2.10083 0.00000 0.00000 0.00001 0.00001 2.10084 A72 2.06895 0.00000 -0.00000 0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 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D25 3.13982 -0.00000 0.00000 -0.00003 -0.00003 3.13979 D26 -0.00637 -0.00000 0.00001 -0.00003 -0.00002 -0.00638 D27 -3.12800 0.00000 0.00000 0.00004 0.00004 -3.12796 D28 0.01236 -0.00000 0.00000 -0.00000 0.00000 0.01236 D29 3.14046 0.00000 -0.00000 0.00001 0.00001 3.14046 D30 0.93783 -0.00000 -0.00002 0.00001 -0.00001 0.93782 D31 3.06599 -0.00000 -0.00003 0.00003 -0.00000 3.06599 D32 -1.10170 0.00000 -0.00004 0.00005 0.00001 -1.10169 D33 3.06015 -0.00000 -0.00003 0.00004 0.00000 3.06016 D34 -1.09487 0.00000 -0.00004 0.00005 0.00002 -1.09485 D35 1.02062 0.00000 -0.00004 0.00007 0.00003 1.02064 D36 -1.11781 -0.00000 -0.00002 0.00002 -0.00000 -1.11781 D37 1.01036 -0.00000 -0.00003 0.00004 0.00001 1.01036 D38 3.12584 0.00000 -0.00004 0.00005 0.00002 3.12586 D39 -1.00415 0.00000 -0.00001 -0.00001 -0.00002 -1.00417 D40 1.11898 -0.00000 -0.00001 -0.00003 -0.00004 1.11894 D41 -3.09969 0.00000 -0.00001 -0.00003 -0.00003 -3.09972 D42 -3.12184 0.00000 -0.00000 -0.00001 -0.00001 -3.12185 D43 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0.00000 -0.00000 0.00000 -0.01199 D80 3.11037 -0.00000 0.00000 -0.00000 0.00000 3.11037 D81 -3.13145 0.00000 -0.00000 0.00000 0.00000 -3.13144 D82 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D83 0.00858 0.00000 -0.00000 0.00000 0.00000 0.00858 D84 -3.14036 0.00000 -0.00000 0.00000 0.00000 -3.14036 D85 0.00698 0.00000 -0.00000 0.00000 -0.00000 0.00698 D86 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13904 D87 -3.11557 0.00000 -0.00000 0.00000 -0.00000 -3.11557 D88 0.01649 0.00000 -0.00000 0.00000 0.00000 0.01649 D89 3.13941 0.00000 0.00000 0.00000 0.00001 3.13942 D90 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D91 0.00729 0.00000 0.00000 0.00000 0.00000 0.00730 D92 -3.13060 -0.00000 -0.00000 -0.00000 -0.00000 -3.13060 D93 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D94 0.00196 -0.00000 0.00000 -0.00001 -0.00001 0.00196 D95 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D96 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13443 0.00000 -0.00000 -0.00000 -0.00000 -3.13443 D99 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 0.00000 -0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 0.00002 -0.00000 0.00001 -3.10954 D102 0.02515 -0.00000 0.00001 -0.00001 -0.00000 0.02515 D103 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D104 3.13471 -0.00000 -0.00001 -0.00001 -0.00002 3.13469 D105 -0.02116 -0.00000 -0.00001 -0.00002 -0.00003 -0.02119 D106 3.10766 -0.00000 -0.00001 -0.00000 -0.00002 3.10764 D107 -3.13025 -0.00000 0.00001 -0.00002 -0.00001 -3.13026 D108 -0.00143 -0.00000 0.00001 -0.00000 0.00000 -0.00143 D109 3.14088 0.00000 -0.00000 0.00001 0.00001 3.14088 D110 0.00142 0.00000 0.00000 0.00000 0.00000 0.00142 D111 0.00620 0.00000 0.00001 0.00001 0.00002 0.00622 D112 -3.13326 0.00000 0.00001 0.00001 0.00002 -3.13324 D113 -3.14086 -0.00000 0.00000 -0.00001 -0.00001 -3.14087 D114 -0.00031 -0.00000 0.00001 -0.00001 -0.00000 -0.00031 D115 -0.00141 -0.00000 -0.00000 0.00000 -0.00000 -0.00141 D116 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13915 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14047 0.00000 0.00001 0.00001 0.00001 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00007 0.00000 -0.00000 0.00001 0.00001 -0.00006 D121 3.13043 0.00000 -0.00001 0.00003 0.00002 3.13044 D122 0.00145 0.00000 -0.00001 0.00001 0.00000 0.00145 D123 -0.01008 0.00000 -0.00001 0.00001 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00001 -0.00001 -0.00001 -3.13907 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000862 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-4.498697D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962786 7.941811 6.658602 2 9 0 -2.021755 10.798090 2.891773 3 9 0 2.340250 9.549012 -0.065692 4 8 0 1.107847 8.410848 4.429549 5 7 0 1.137039 11.162306 5.060760 6 7 0 2.176237 10.890439 5.875164 7 7 0 2.718559 12.534475 4.423068 8 7 0 -0.480961 7.355439 6.489405 9 7 0 3.709211 4.232123 12.048037 10 6 0 3.097483 11.737549 5.457334 11 6 0 1.479799 12.138244 4.199666 12 6 0 -0.086364 10.389844 5.134512 13 6 0 -0.045555 9.171300 4.177153 14 6 0 -1.328582 8.303144 4.361974 15 6 0 -1.298137 7.074090 3.443623 16 6 0 -1.460398 7.856801 5.794829 17 6 0 -2.194732 7.253800 8.031986 18 6 0 -0.875166 7.013596 7.768243 19 6 0 2.936602 4.705092 11.327146 20 6 0 0.108125 6.427746 8.697556 21 6 0 -0.141703 6.380300 10.075063 22 6 0 0.780274 5.813590 10.940783 23 6 0 1.975464 5.291847 10.432145 24 6 0 2.241347 5.342229 9.059738 25 6 0 1.309961 5.908012 8.201708 26 6 0 0.055314 9.666615 2.739414 27 6 0 1.169713 9.361890 1.958952 28 6 0 1.257031 9.855418 0.666200 29 6 0 0.273912 10.652467 0.102213 30 6 0 -0.842649 10.962883 0.872038 31 6 0 -0.929607 10.468139 2.162363 32 1 0 4.073959 11.786849 5.917482 33 1 0 0.802187 12.521345 3.448797 34 1 0 0.991387 7.991049 5.300420 35 1 0 -2.195727 8.921060 4.114571 36 1 0 -2.751413 7.048048 8.934048 37 1 0 -1.054801 6.804585 10.478735 38 1 0 0.586243 5.779898 12.006788 39 1 0 3.170158 4.937339 8.674085 40 1 0 1.505220 5.945030 7.136275 41 1 0 1.963482 8.748523 2.365269 42 1 0 0.385660 11.017634 -0.911526 43 1 0 -1.644823 11.582210 0.488377 44 1 0 -0.932539 11.037302 4.898059 45 1 0 -0.174768 10.048383 6.167493 46 1 0 -0.407843 6.477631 3.652876 47 1 0 -2.183867 6.456559 3.607561 48 1 0 -1.277648 7.380431 2.395348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820048 0.000000 3 F 8.713289 5.416076 0.000000 4 O 4.664625 4.225883 4.798065 0.000000 5 N 5.452820 3.849043 5.507353 2.823083 0.000000 6 N 5.976431 5.150950 6.092626 3.062618 1.347998 7 N 7.639885 5.275459 5.404171 4.427046 2.188768 8 N 2.555761 5.212374 7.465942 2.807348 4.376207 9 N 9.344696 12.640927 13.299841 9.070291 10.171801 10 C 7.251036 5.802696 5.988899 4.010228 2.081229 11 C 6.587334 3.970828 5.063375 3.752956 1.345891 12 C 4.073024 2.990364 5.799790 2.416514 1.448741 13 C 4.022371 2.864265 4.882259 1.404395 2.478587 14 C 2.841775 2.977705 5.883598 2.439744 3.839582 15 C 3.722913 3.833579 5.628356 2.923650 5.025805 16 C 1.735079 4.170615 7.187086 2.960885 4.267540 17 C 1.717397 6.246095 9.560672 5.022285 5.933406 18 C 2.539891 6.278298 8.839557 4.126928 5.347077 19 C 8.189898 11.526727 12.394190 8.040759 9.176145 20 C 3.985000 7.572543 9.566566 4.811239 6.058136 21 C 4.697769 8.640088 10.910350 6.128322 7.045992 22 C 6.072636 9.873356 11.727292 7.017779 7.956803 23 C 6.756349 10.156459 11.334068 6.819976 8.001064 24 C 6.293352 9.272768 10.048894 5.669205 7.147350 25 C 4.977337 7.950384 9.092210 4.531470 6.123975 26 C 5.238693 2.370161 3.619858 2.354004 2.965783 27 C 6.417233 3.621918 2.346136 2.648048 3.586610 28 C 7.574802 4.073358 1.342725 4.033836 4.586340 29 C 7.798083 3.615652 2.348522 4.944304 5.058865 30 C 6.863394 2.344521 3.606828 4.793037 4.637276 31 C 5.543672 1.354139 4.062140 3.677471 3.626789 32 H 8.052909 6.876793 6.619066 4.733830 3.122424 33 H 6.741661 3.354777 4.853044 4.236920 2.134839 34 H 4.181216 4.770753 5.748203 0.973761 3.183634 35 H 2.831854 2.246941 6.200323 3.357548 4.126232 36 H 2.453803 7.148727 10.638382 6.086183 6.859267 37 H 4.418949 8.628155 11.412413 6.621916 7.290291 38 H 6.772930 10.726947 12.768224 8.037943 8.804601 39 H 7.120536 9.733421 9.916651 5.859563 7.479299 40 H 4.917153 7.348982 8.096560 3.683005 5.627014 41 H 6.584194 4.512211 2.586950 2.259953 3.711472 42 H 8.830606 4.506543 2.587027 5.986984 6.021105 43 H 7.284312 2.556020 4.507959 5.759129 5.368590 44 H 4.099205 2.295386 6.129027 3.358711 2.079723 45 H 3.528722 3.834548 6.739976 2.710549 2.046099 46 H 4.207843 4.674436 5.550958 2.576406 5.129812 47 H 3.481600 4.403127 6.597248 3.915392 5.940055 48 H 4.618459 3.532778 4.883507 3.300049 5.218976 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464775 6.428771 0.000000 9 N 9.208015 11.315944 7.629615 0.000000 10 C 1.319421 1.359552 5.750941 10.007147 0.000000 11 C 2.202122 1.319634 5.653557 11.361072 2.087867 12 C 2.432801 3.601830 3.346500 10.006035 3.472376 13 C 3.282536 4.360246 2.972110 10.022203 4.254783 14 C 4.611680 5.855531 2.478421 10.051275 5.708327 15 C 5.705101 6.849011 3.166026 10.353079 6.717466 16 C 4.736510 6.420751 1.301191 8.886268 5.995697 17 C 6.081315 8.065373 2.308008 7.753434 7.398674 18 C 5.284385 7.388178 1.381189 6.860739 6.590749 19 C 8.280143 10.440933 6.489053 1.157717 9.161661 20 C 5.670856 7.897959 2.466489 5.386493 6.901399 21 C 6.584326 8.831762 3.731345 4.830821 7.779195 22 C 7.306408 9.560746 4.876759 3.507951 8.398271 23 C 7.221538 9.440172 5.083073 2.596151 8.219169 24 C 6.397529 8.570580 4.250951 3.509543 7.389885 25 C 5.566670 7.757080 2.869570 4.833140 6.686578 26 C 3.978566 4.260538 4.437517 11.381350 4.575002 27 C 4.322762 4.305355 5.222602 11.599706 4.647443 28 C 5.389761 4.840193 6.571166 12.929843 5.466685 29 C 6.082963 5.309241 7.227479 13.990168 6.150389 30 C 5.843817 5.268958 6.685752 13.817580 6.095054 31 C 4.858960 4.763365 5.349156 12.575097 5.355902 32 H 2.099212 2.151588 6.380579 9.736047 1.080589 33 H 3.230345 2.149850 6.130118 12.292637 3.149117 34 H 3.184441 4.939189 1.996370 8.188188 4.300758 35 H 5.108054 6.107549 3.321359 10.945058 6.144404 36 H 6.957188 8.964955 3.350481 7.704935 8.263688 37 H 6.951739 9.151010 4.067860 5.637028 8.172519 38 H 8.138951 10.377086 5.836332 3.485719 9.203004 39 H 6.652912 8.717314 4.893946 3.488761 7.523006 40 H 5.147595 7.228726 2.520439 5.649516 6.237581 41 H 4.117333 4.374712 4.992442 10.825960 4.447594 42 H 7.020079 6.016736 8.302800 15.001314 6.959500 43 H 6.640522 5.952118 7.431857 14.707658 6.870526 44 H 3.262022 3.974626 4.036388 10.907726 4.128463 45 H 2.514307 4.194641 2.729346 9.137558 3.750364 46 H 5.575743 6.859515 2.970150 9.616193 6.573440 47 H 6.619050 7.851108 3.465962 10.531766 7.694359 48 H 6.029809 6.829750 4.170927 11.311720 6.892169 11 12 13 14 15 11 C 0.000000 12 C 2.526599 0.000000 13 C 3.336161 1.550178 0.000000 14 C 4.756189 2.548379 1.560132 0.000000 15 C 5.825305 3.914297 2.550552 1.534558 0.000000 16 C 5.433237 2.956400 2.519239 1.506543 2.483371 17 C 7.214337 4.761864 4.812018 3.914120 4.678595 18 C 6.674027 4.354057 4.270817 3.670313 4.345676 19 C 10.400721 8.933278 8.942185 8.924763 9.257165 20 C 7.397452 5.332104 5.290061 4.937461 5.477147 21 C 8.384718 6.363062 6.525663 6.143729 6.767176 22 C 9.270019 7.443517 7.596243 7.343425 7.881374 23 C 9.271603 7.635812 7.632797 7.538674 7.920372 24 C 8.389641 6.804708 6.612967 6.601545 6.860614 25 C 7.406820 5.607516 5.355700 5.238524 5.549891 26 C 3.204753 2.505919 1.524009 2.531190 3.008143 27 C 3.581214 3.566314 2.536457 3.624490 3.678119 28 C 4.212636 4.696396 3.806775 4.770083 4.688150 29 C 4.522258 5.052010 4.347534 5.121803 5.142095 30 C 4.224730 4.366810 3.843035 4.414747 4.684360 31 C 3.570027 3.090446 2.553961 3.112020 3.646506 32 H 3.131140 4.457909 5.180756 6.613868 7.562373 33 H 1.081540 2.859100 3.531568 4.813240 5.838148 34 H 4.318499 2.635013 1.931313 2.521972 3.087139 35 H 4.885388 2.765325 2.165590 1.093146 2.160355 36 H 8.138036 5.718966 5.870087 4.950109 5.679564 37 H 8.619677 6.507893 6.806604 6.303602 7.044475 38 H 10.108322 8.302541 8.555932 8.275054 8.863048 39 H 8.644696 7.270717 6.963450 7.082486 7.203409 40 H 6.854212 5.128018 4.644365 4.613880 4.771715 41 H 3.884478 3.816347 2.738228 3.875936 3.821614 42 H 5.345764 6.096843 5.430428 6.173887 6.111795 43 H 4.883247 5.043521 4.687986 5.084981 5.401556 44 H 2.742116 1.091386 2.188244 2.814224 4.237463 45 H 3.313224 1.091541 2.178859 2.763520 4.186627 46 H 5.992054 4.195713 2.768026 2.164042 1.091867 47 H 6.786353 4.711882 3.502375 2.170375 1.092125 48 H 5.787561 4.240135 2.810710 2.172926 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430582 0.000000 18 C 2.224378 1.366936 0.000000 19 C 7.737791 6.609431 5.703030 0.000000 20 C 3.595593 2.535449 1.474348 4.228778 0.000000 21 C 4.715869 3.025243 2.502089 3.721558 1.400783 22 C 5.972953 4.402950 3.774322 2.455157 2.420959 23 C 6.315761 5.196206 4.264608 1.438435 2.790344 24 C 5.539460 4.938539 3.764847 2.455700 2.420776 25 C 4.155206 3.758035 2.486964 3.723082 1.400142 26 C 3.861136 6.236642 5.761374 10.328004 6.781778 27 C 4.888428 7.255706 6.591197 10.609935 7.425964 28 C 6.138544 8.540368 7.941111 11.958369 8.807474 29 C 6.574911 8.973653 8.563282 12.979226 9.578918 30 C 5.853480 8.176203 7.947049 12.757428 9.094513 31 C 4.505067 6.810652 6.585038 11.495804 7.753090 32 H 6.788920 8.019735 7.120611 8.983837 7.223339 33 H 5.690442 7.598301 7.197669 11.301235 8.072369 34 H 2.504738 4.261027 3.244933 7.134619 3.842473 35 H 2.120524 4.257452 4.328004 9.804918 5.703341 36 H 3.489341 1.079788 2.209206 6.600748 2.935585 37 H 4.817742 2.736387 2.724466 4.589005 2.160325 38 H 6.862267 5.070036 4.650053 2.672323 3.405778 39 H 6.185097 5.878803 4.636382 2.673428 3.405570 40 H 3.774817 4.025522 2.684671 4.598880 2.149997 41 H 4.927474 7.185863 6.345079 9.879855 6.994727 42 H 7.640287 10.040482 9.641597 14.005020 10.652631 43 H 6.486225 8.714561 8.629082 13.629494 9.850479 44 H 3.346404 5.072428 4.942820 9.818365 6.063594 45 H 2.568026 3.919985 3.501842 8.053161 4.426089 46 H 2.756437 4.792913 4.176350 8.556964 5.071243 47 H 2.695964 4.495692 4.397074 9.427556 5.582302 48 H 3.437556 5.712160 5.400423 10.232026 6.522714 21 22 23 24 25 21 C 0.000000 22 C 1.385883 0.000000 23 C 2.407205 1.399788 0.000000 24 C 2.790592 2.428012 1.398833 0.000000 25 C 2.416577 2.791418 2.407779 1.387012 0.000000 26 C 8.040549 9.090315 9.055588 7.964015 6.748177 27 C 8.745339 9.665163 9.434483 8.229655 7.135891 28 C 10.127172 11.051277 10.803518 9.580669 8.506979 29 C 10.857343 11.880477 11.761761 10.597485 9.443785 30 C 10.304711 11.424917 11.467260 10.399097 9.160214 31 C 8.941031 10.082121 10.179524 9.159895 7.892028 32 H 8.017984 8.471230 8.183575 7.400362 6.886080 33 H 9.083544 10.056058 10.119751 9.224616 8.159913 34 H 5.164845 6.049759 5.881215 4.765618 3.585806 35 H 6.797201 8.069084 8.395341 7.546544 6.170332 36 H 2.925473 4.245431 5.260409 5.277619 4.281444 37 H 1.084766 2.136132 3.387190 3.875129 3.403057 38 H 2.149872 1.084044 2.155836 3.408229 3.875412 39 H 3.874700 3.408413 2.154934 1.084138 2.150739 40 H 3.396807 3.875191 3.392718 2.145917 1.083810 41 H 8.335539 9.140747 8.776288 7.516379 6.523773 42 H 11.936839 12.950483 12.805896 11.622388 10.488737 43 H 11.010168 12.182400 12.310713 11.291940 10.021115 44 H 7.008172 8.169175 8.490750 7.734790 6.500194 45 H 5.359574 6.452122 6.740578 6.029144 4.846146 46 H 6.428436 7.413917 7.283181 6.127112 4.895630 47 H 6.782686 7.935722 8.076603 7.109885 5.797751 48 H 7.827430 8.928297 8.918241 7.807156 6.525148 26 27 28 29 30 26 C 0.000000 27 C 1.394224 0.000000 28 C 2.403744 1.386507 0.000000 29 C 2.823919 2.432186 1.385602 0.000000 30 C 2.444124 2.791803 2.382752 1.391293 0.000000 31 C 1.394811 2.381660 2.719434 2.393043 1.384657 32 H 5.544819 5.475859 6.264302 7.038789 7.092846 33 H 3.034885 3.512388 3.880322 3.869290 3.431323 34 H 3.200392 3.616132 5.002243 5.883815 5.639686 35 H 2.741186 4.020847 4.968484 5.019553 4.063728 36 H 7.287531 8.329529 9.607615 10.007284 9.163259 37 H 8.325903 9.169240 10.532710 11.146474 10.470200 38 H 10.063433 10.683170 12.069331 12.866950 12.364778 39 H 8.202964 8.286823 9.590296 10.701772 10.643390 40 H 5.940102 6.212259 7.564033 8.553018 8.362536 41 H 2.150344 1.082304 2.147353 3.406035 3.873952 42 H 3.906884 3.405271 2.144587 1.083282 2.166296 43 H 3.409859 3.874794 3.381448 2.166815 1.083626 44 H 2.741238 3.983066 4.909144 4.960218 4.027712 45 H 3.456937 4.471098 5.687839 6.111780 5.415184 46 H 3.349410 3.698244 4.806400 5.522794 5.295243 47 H 4.008999 4.733430 5.660709 5.994480 5.439569 48 H 2.668671 3.179024 3.942095 4.286260 3.917098 31 32 33 34 35 31 C 0.000000 32 H 6.393402 0.000000 33 H 2.978201 4.163939 0.000000 34 H 4.435493 4.928601 4.897743 0.000000 35 H 2.794214 7.125462 4.732103 3.525459 0.000000 36 H 7.802032 8.839774 8.524848 5.301043 5.200415 37 H 9.088417 8.481283 9.249312 5.692936 6.803216 38 H 11.008638 9.237276 10.896465 7.073097 8.938308 39 H 9.476304 7.438514 9.509367 5.045176 8.090236 40 H 7.150293 6.496978 7.572296 2.796530 5.628895 41 H 3.371678 5.128718 4.093510 3.183370 4.515402 42 H 3.388314 7.799397 4.631097 6.936526 6.026677 43 H 2.134226 7.888063 3.953976 6.557576 4.531501 44 H 2.794277 5.163919 2.704074 3.625334 2.586113 45 H 4.097199 4.597440 3.802800 2.518802 3.093480 46 H 4.291621 7.307721 6.167033 2.638689 3.062684 47 H 4.444608 8.538625 6.761905 3.911863 2.516141 48 H 3.115983 7.775709 5.644862 3.736418 2.484378 36 37 38 39 40 36 H 0.000000 37 H 2.307341 0.000000 38 H 4.710614 2.465351 0.000000 39 H 6.291874 4.959198 4.300399 0.000000 40 H 4.750533 4.297044 4.959203 2.480387 0.000000 41 H 8.262609 8.872274 10.181768 7.468758 5.552663 42 H 11.069515 12.229585 13.941196 11.687915 9.578717 43 H 9.649483 11.089683 13.088861 11.590693 9.267962 44 H 5.959166 7.005340 8.971122 8.264384 6.073180 45 H 4.826483 5.466580 7.272996 6.602599 4.538547 46 H 5.805900 6.864241 8.441735 6.355087 4.009681 47 H 5.389195 6.972011 8.870084 7.526172 5.130579 48 H 6.710965 8.106935 9.920463 8.073055 5.681648 41 42 43 44 45 41 H 0.000000 42 H 4.286698 0.000000 43 H 4.957053 2.530086 0.000000 44 H 4.476658 5.957291 4.499952 0.000000 45 H 4.551775 7.167010 6.063501 1.778662 0.000000 46 H 3.526764 6.486527 6.131957 4.755669 4.373545 47 H 4.898663 6.915781 6.024299 4.920815 4.846744 48 H 3.518168 5.189533 4.628855 4.444701 4.750094 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775665 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363080 0.0722619 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9468147396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000192 -0.000007 0.000022 Rot= 1.000000 0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 -0.000001271 -0.000004068 0.000000314 2 9 -0.000003141 -0.000000604 0.000000114 3 9 -0.000002565 0.000004868 0.000004459 4 8 -0.000002882 0.000003238 0.000000361 5 7 -0.000001032 -0.000007164 0.000000803 6 7 -0.000006383 0.000006259 0.000007947 7 7 -0.000007763 0.000002037 0.000001912 8 7 0.000002562 -0.000000385 -0.000002298 9 7 0.000003524 -0.000000474 0.000002089 10 6 -0.000001453 -0.000000366 -0.000001906 11 6 -0.000000349 0.000009247 0.000000095 12 6 0.000001349 0.000008051 0.000002009 13 6 0.000003192 -0.000010392 0.000003564 14 6 0.000001335 0.000002286 -0.000000609 15 6 -0.000001121 -0.000002213 -0.000003427 16 6 0.000001756 -0.000003980 -0.000001945 17 6 0.000000685 -0.000003456 0.000000251 18 6 -0.000001063 -0.000002157 -0.000001188 19 6 -0.000004178 0.000004363 -0.000004070 20 6 -0.000001489 0.000000246 -0.000002744 21 6 -0.000000415 -0.000002842 0.000003316 22 6 -0.000004551 0.000001008 0.000000549 23 6 0.000006268 -0.000003058 0.000001255 24 6 0.000000798 0.000001264 -0.000002596 25 6 0.000005089 -0.000000554 -0.000001475 26 6 0.000001973 0.000000464 -0.000002117 27 6 -0.000002021 0.000002011 0.000002632 28 6 0.000008185 0.000001185 -0.000007457 29 6 -0.000001868 0.000001856 0.000003766 30 6 -0.000000929 0.000000784 0.000000555 31 6 0.000001683 -0.000001466 -0.000004590 32 1 -0.000003985 0.000002728 0.000003487 33 1 -0.000003117 0.000001062 0.000001860 34 1 -0.000001349 0.000002108 -0.000002123 35 1 0.000002320 -0.000002184 -0.000001232 36 1 -0.000001133 -0.000003898 -0.000001714 37 1 -0.000000040 -0.000003501 -0.000000961 38 1 -0.000000809 -0.000001747 -0.000000541 39 1 0.000002679 0.000001653 -0.000000378 40 1 0.000002366 0.000000079 0.000000246 41 1 0.000001004 0.000002390 0.000001658 42 1 0.000001252 0.000002143 0.000000269 43 1 -0.000000835 -0.000000317 0.000000509 44 1 -0.000001224 -0.000002473 0.000003301 45 1 -0.000002694 -0.000001922 -0.000000721 46 1 0.000004602 -0.000000206 -0.000000040 47 1 0.000004609 -0.000001303 -0.000001818 48 1 0.000002430 -0.000000599 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010392 RMS 0.000003081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006782 RMS 0.000001390 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= -4.03D-09 DEPred=-4.50D-09 R= 8.97D-01 Trust test= 8.97D-01 RLast= 7.00D-04 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00294 0.00311 0.00569 0.00731 Eigenvalues --- 0.00986 0.01103 0.01248 0.01475 0.01618 Eigenvalues --- 0.01692 0.01794 0.01868 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02205 0.02210 0.02216 0.02221 0.02233 Eigenvalues --- 0.02243 0.02265 0.02267 0.02281 0.02367 Eigenvalues --- 0.02445 0.02467 0.02528 0.02918 0.03589 Eigenvalues --- 0.04199 0.04533 0.04862 0.05103 0.05526 Eigenvalues --- 0.05570 0.05669 0.05869 0.06582 0.06759 Eigenvalues --- 0.07140 0.08309 0.08387 0.09437 0.12742 Eigenvalues --- 0.15313 0.15621 0.15970 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16022 0.16081 0.16172 0.16600 0.17227 Eigenvalues --- 0.18776 0.19226 0.20679 0.22003 0.22361 Eigenvalues --- 0.22890 0.23077 0.23484 0.23613 0.23974 Eigenvalues --- 0.24320 0.24633 0.24749 0.24884 0.24998 Eigenvalues --- 0.25006 0.25115 0.25294 0.25951 0.25980 Eigenvalues --- 0.28806 0.29051 0.29174 0.29653 0.30619 Eigenvalues --- 0.31412 0.33126 0.34247 0.34547 0.34570 Eigenvalues --- 0.34613 0.34686 0.34998 0.35109 0.35367 Eigenvalues --- 0.35434 0.35494 0.35544 0.35556 0.35581 Eigenvalues --- 0.35631 0.35764 0.35835 0.36102 0.36417 Eigenvalues --- 0.37806 0.39888 0.40666 0.41975 0.42555 Eigenvalues --- 0.43147 0.43515 0.45797 0.45896 0.46587 Eigenvalues --- 0.46738 0.46965 0.47277 0.47400 0.47692 Eigenvalues --- 0.47939 0.48121 0.50160 0.50706 0.52633 Eigenvalues --- 0.53563 0.53652 0.54725 0.56450 0.60327 Eigenvalues --- 0.64831 0.69919 1.30506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.52262165D-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: 1.32641 -0.32641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012056 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 3.27882 0.00000 -0.00000 0.00001 0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55895 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53738 -0.00001 0.00000 -0.00001 -0.00001 2.53738 R5 2.65392 -0.00001 0.00000 -0.00001 -0.00001 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54735 -0.00000 0.00001 -0.00000 0.00000 2.54735 R8 2.54337 0.00000 -0.00000 0.00001 0.00000 2.54337 R9 2.73772 -0.00000 -0.00000 -0.00001 -0.00001 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 0.00000 2.49335 R11 2.56918 0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49375 -0.00000 0.00000 -0.00001 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92941 0.00001 -0.00001 0.00002 0.00001 2.92942 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94822 -0.00000 -0.00001 -0.00001 -0.00002 2.94821 R22 2.87996 0.00001 0.00000 0.00001 0.00001 2.87997 R23 2.89989 0.00000 0.00000 0.00000 0.00001 2.89990 R24 2.84695 0.00000 0.00000 0.00001 0.00001 2.84696 R25 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R26 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R27 2.06382 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71825 -0.00000 0.00000 -0.00001 -0.00001 2.71824 R33 2.64710 0.00000 -0.00000 0.00000 0.00000 2.64710 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61894 -0.00000 -0.00000 -0.00000 -0.00000 2.61894 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64522 0.00000 -0.00000 0.00001 0.00000 2.64522 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63582 R45 2.62012 0.00000 0.00000 0.00000 0.00001 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56203 0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.87124 -0.00000 0.00000 -0.00002 -0.00002 1.87122 A3 1.91394 0.00000 -0.00001 0.00001 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 0.00000 2.10915 A5 2.25785 0.00000 -0.00000 -0.00000 -0.00000 2.25785 A6 1.79001 -0.00000 0.00001 -0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00001 1.78690 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 -0.00001 0.00000 -0.00000 2.00715 A10 2.12397 -0.00000 0.00000 -0.00001 -0.00000 2.12396 A11 2.15204 0.00000 0.00000 0.00000 0.00001 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00001 -0.00000 0.00001 2.14300 A14 2.21343 0.00000 -0.00001 0.00000 -0.00000 2.21342 A15 1.94492 0.00000 0.00000 0.00001 0.00001 1.94493 A16 1.90433 -0.00000 0.00000 0.00000 0.00001 1.90434 A17 1.85810 0.00000 -0.00000 0.00000 0.00000 1.85810 A18 1.93151 0.00000 -0.00000 0.00001 0.00001 1.93151 A19 1.91843 -0.00000 -0.00000 -0.00001 -0.00002 1.91842 A20 1.90479 -0.00000 0.00000 -0.00001 -0.00001 1.90478 A21 1.91375 -0.00000 -0.00000 0.00000 -0.00000 1.91375 A22 1.93136 -0.00000 0.00001 -0.00001 -0.00000 1.93136 A23 1.86625 -0.00000 -0.00001 -0.00001 -0.00002 1.86623 A24 1.92049 -0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90592 0.00000 0.00001 0.00002 0.00002 1.90594 A26 1.92521 -0.00000 0.00000 -0.00000 0.00000 1.92522 A27 1.93743 -0.00000 0.00000 -0.00001 -0.00000 1.93742 A28 1.92782 -0.00000 0.00001 0.00000 0.00001 1.92783 A29 1.88704 0.00000 -0.00000 -0.00000 -0.00001 1.88704 A30 1.91094 0.00000 -0.00001 -0.00000 -0.00001 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 0.00001 0.00001 1.88949 A33 1.91666 -0.00000 -0.00001 -0.00001 -0.00002 1.91664 A34 1.92511 0.00000 0.00000 0.00000 0.00001 1.92512 A35 1.92845 0.00000 0.00001 0.00000 0.00001 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 -0.00000 1.90037 A37 1.89846 0.00000 -0.00001 0.00000 -0.00000 1.89845 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98768 -0.00000 0.00000 -0.00000 -0.00000 1.98768 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 2.11045 -0.00000 -0.00000 -0.00000 -0.00001 2.11045 A44 2.24642 0.00000 0.00000 0.00000 0.00001 2.24643 A45 1.99399 0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 -0.00000 0.00000 -0.00000 0.00000 2.20437 A48 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A49 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A50 2.08148 0.00000 -0.00000 0.00000 -0.00000 2.08148 A51 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07998 -0.00000 -0.00000 -0.00000 -0.00000 2.07998 A54 2.08686 -0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000702 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-1.470824D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962851 7.941704 6.658603 2 9 0 -2.021727 10.798191 2.891721 3 9 0 2.340248 9.548830 -0.065669 4 8 0 1.107780 8.410832 4.429557 5 7 0 1.137057 11.162292 5.060798 6 7 0 2.176232 10.890428 5.875236 7 7 0 2.718631 12.534390 4.423090 8 7 0 -0.480990 7.355489 6.489414 9 7 0 3.709304 4.232238 12.047992 10 6 0 3.097531 11.737457 5.457358 11 6 0 1.479855 12.138212 4.199693 12 6 0 -0.086359 10.389862 5.134540 13 6 0 -0.045595 9.171317 4.177168 14 6 0 -1.328641 8.303206 4.361997 15 6 0 -1.298255 7.074169 3.443617 16 6 0 -1.460448 7.856814 5.794841 17 6 0 -2.194772 7.253693 8.031975 18 6 0 -0.875189 7.013575 7.768236 19 6 0 2.936677 4.705195 11.327113 20 6 0 0.108130 6.427759 8.697540 21 6 0 -0.141759 6.380161 10.075033 22 6 0 0.780241 5.813483 10.940747 23 6 0 1.975518 5.291922 10.432121 24 6 0 2.241459 5.342459 9.059730 25 6 0 1.310053 5.908209 8.201704 26 6 0 0.055297 9.666610 2.739415 27 6 0 1.169682 9.361809 1.958968 28 6 0 1.257041 9.855306 0.666204 29 6 0 0.273971 10.652401 0.102197 30 6 0 -0.842583 10.962888 0.872005 31 6 0 -0.929582 10.468169 2.162335 32 1 0 4.074005 11.786728 5.917515 33 1 0 0.802264 12.521332 3.448815 34 1 0 0.991278 7.991016 5.300413 35 1 0 -2.195766 8.921161 4.114625 36 1 0 -2.751455 7.047886 8.934023 37 1 0 -1.054925 6.804302 10.478701 38 1 0 0.586160 5.779672 12.006740 39 1 0 3.170338 4.937711 8.674087 40 1 0 1.505364 5.945339 7.136285 41 1 0 1.963415 8.748412 2.365312 42 1 0 0.385753 11.017547 -0.911546 43 1 0 -1.644723 11.582249 0.488329 44 1 0 -0.932524 11.037341 4.898114 45 1 0 -0.174767 10.048379 6.167514 46 1 0 -0.407925 6.477731 3.652792 47 1 0 -2.183952 6.456610 3.607617 48 1 0 -1.277854 7.380523 2.395344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820232 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664629 4.225901 4.798028 0.000000 5 N 5.452928 3.849076 5.507412 2.823094 0.000000 6 N 5.976521 5.150993 6.092712 3.062674 1.348000 7 N 7.639995 5.275459 5.404230 4.427033 2.188767 8 N 2.555759 5.212433 7.465872 2.807303 4.376160 9 N 9.344694 12.640956 13.299672 9.070233 10.171676 10 C 7.251135 5.802716 5.988939 4.010227 2.081233 11 C 6.587454 3.970834 5.063446 3.752951 1.345893 12 C 4.073138 2.990421 5.799821 2.416512 1.448736 13 C 4.022419 2.864296 4.882256 1.404390 2.478598 14 C 2.841782 2.977756 5.883583 2.439732 3.839579 15 C 3.722853 3.833581 5.628298 2.923653 5.025811 16 C 1.735081 4.170712 7.187056 2.960866 4.267557 17 C 1.717398 6.246248 9.560643 5.022274 5.933475 18 C 2.539890 6.278397 8.839492 4.126896 5.347076 19 C 8.189896 11.526761 12.394032 8.040702 9.176026 20 C 3.984998 7.572615 9.566465 4.811190 6.058084 21 C 4.697763 8.640211 10.910301 6.128325 7.046042 22 C 6.072629 9.873457 11.727218 7.017770 7.956814 23 C 6.756350 10.156505 11.333926 6.819922 8.000961 24 C 6.293356 9.272762 10.048693 5.669095 7.147141 25 C 4.977345 7.950384 9.092023 4.531350 6.123774 26 C 5.238754 2.370169 3.619858 2.353992 2.965820 27 C 6.417250 3.621922 2.346136 2.648018 3.586663 28 C 7.574841 4.073362 1.342722 4.033809 4.586400 29 C 7.798164 3.615651 2.348520 4.944282 5.058916 30 C 6.863513 2.344517 3.606827 4.793024 4.637319 31 C 5.543792 1.354142 4.062139 3.677469 3.626830 32 H 8.052997 6.876815 6.619108 4.733834 3.122426 33 H 6.741797 3.354772 4.853118 4.236910 2.134845 34 H 4.181178 4.770768 5.748160 0.973760 3.183656 35 H 2.831886 2.247004 6.200342 3.357534 4.126212 36 H 2.453800 7.148895 10.638356 6.086175 6.859354 37 H 4.418938 8.628332 11.412422 6.621961 7.290442 38 H 6.772919 10.727077 12.768181 8.037959 8.804669 39 H 7.120544 9.733372 9.916391 5.859415 7.479004 40 H 4.917173 7.348936 8.096315 3.682811 5.626713 41 H 6.584165 4.512212 2.586955 2.259907 3.711514 42 H 8.830692 4.506542 2.587023 5.986959 6.021154 43 H 7.284457 2.556007 4.507960 5.759118 5.368626 44 H 4.099331 2.295466 6.129097 3.358710 2.079723 45 H 3.528833 3.834618 6.739986 2.710531 2.046095 46 H 4.207821 4.674395 5.550771 2.576355 5.129773 47 H 3.481479 4.403198 6.597214 3.915363 5.940058 48 H 4.618389 3.532732 4.883523 3.300122 5.219025 6 7 8 9 10 6 N 0.000000 7 N 2.259544 0.000000 8 N 4.464733 6.428709 0.000000 9 N 9.207862 11.315755 7.629617 0.000000 10 C 1.319422 1.359551 5.750879 10.006950 0.000000 11 C 2.202124 1.319632 5.653510 11.360927 2.087870 12 C 2.432800 3.601824 3.346466 10.005959 3.472374 13 C 3.282574 4.360239 2.972084 10.022158 4.254786 14 C 4.611696 5.855516 2.478423 10.051279 5.708318 15 C 5.705144 6.848997 3.166061 10.353140 6.717466 16 C 4.736530 6.420757 1.301190 8.886270 5.995703 17 C 6.081368 8.065441 2.308009 7.753432 7.398734 18 C 5.284374 7.388163 1.381189 6.860738 6.590731 19 C 8.279997 10.440756 6.489055 1.157717 9.161475 20 C 5.670790 7.897885 2.466488 5.386493 6.901318 21 C 6.584367 8.831808 3.731355 4.830821 7.779238 22 C 7.306405 9.560743 4.876767 3.507954 8.398265 23 C 7.221409 9.440022 5.083078 2.596148 8.219008 24 C 6.397282 8.570298 4.250947 3.509540 7.389584 25 C 5.566437 7.756823 2.869563 4.833138 6.686303 26 C 3.978626 4.260549 4.437496 11.381290 4.575020 27 C 4.322843 4.305393 5.222545 11.599594 4.647476 28 C 5.389843 4.840240 6.571120 12.929718 5.466722 29 C 6.083029 5.309271 7.227457 13.990070 6.150414 30 C 5.843870 5.268972 6.685758 13.817526 6.095073 31 C 4.859014 4.763375 5.349170 12.575067 5.355923 32 H 2.099210 2.151591 6.380512 9.735814 1.080589 33 H 3.230349 2.149847 6.130083 12.292511 3.149119 34 H 3.184514 4.939200 1.996295 8.188156 4.300786 35 H 5.108045 6.107526 3.321356 10.945052 6.144383 36 H 6.957255 8.965048 3.350484 7.704939 8.263771 37 H 6.951884 9.151178 4.067877 5.637027 8.172686 38 H 8.139011 10.377158 5.836343 3.485726 9.203075 39 H 6.652568 8.716912 4.893939 3.488756 7.522579 40 H 5.147253 7.228350 2.520430 5.649508 6.237181 41 H 4.117414 4.374750 4.992351 10.825815 4.447624 42 H 7.020141 6.016766 8.302778 15.001202 6.959522 43 H 6.640563 5.952123 7.431877 14.707621 6.870540 44 H 3.262011 3.974637 4.036354 10.907647 4.128470 45 H 2.514293 4.194642 2.729295 9.137480 3.750366 46 H 5.575753 6.859434 2.970222 9.616299 6.573386 47 H 6.619066 7.851097 3.465950 10.531773 7.694345 48 H 6.029908 6.829787 4.170974 11.311811 6.892227 11 12 13 14 15 11 C 0.000000 12 C 2.526597 0.000000 13 C 3.336160 1.550185 0.000000 14 C 4.756181 2.548376 1.560124 0.000000 15 C 5.825296 3.914298 2.550546 1.534561 0.000000 16 C 5.433253 2.956425 2.519245 1.506546 2.483364 17 C 7.214415 4.761942 4.812045 3.914128 4.678568 18 C 6.674027 4.354070 4.270814 3.670318 4.345686 19 C 10.400586 8.933205 8.942142 8.924767 9.257224 20 C 7.397399 5.332078 5.290038 4.937463 5.477177 21 C 8.384772 6.363116 6.525689 6.143743 6.767187 22 C 9.270030 7.443540 7.596253 7.343436 7.881398 23 C 9.271489 7.635751 7.632761 7.538680 7.920428 24 C 8.389413 6.804567 6.612880 6.601540 6.860694 25 C 7.406609 5.607377 5.355609 5.238518 5.549966 26 C 3.204777 2.505949 1.524016 2.531190 3.008114 27 C 3.581266 3.566341 2.536453 3.624473 3.678069 28 C 4.212701 4.696435 3.806780 4.770079 4.688101 29 C 4.522308 5.052053 4.347542 5.121814 5.142055 30 C 4.224762 4.366856 3.843048 4.414771 4.684331 31 C 3.570050 3.090494 2.553979 3.112045 3.646483 32 H 3.131145 4.457905 5.180761 6.613860 7.562378 33 H 1.081540 2.859106 3.531567 4.813237 5.838133 34 H 4.318510 2.635010 1.931294 2.521926 3.087112 35 H 4.885370 2.765303 2.165577 1.093145 2.160361 36 H 8.138137 5.719057 5.870120 4.950116 5.679528 37 H 8.619840 6.508027 6.806675 6.303626 7.044462 38 H 10.108397 8.302606 8.555967 8.275070 8.863060 39 H 8.644370 7.270517 6.963327 7.082477 7.203512 40 H 6.853896 5.127801 4.644220 4.613869 4.771827 41 H 3.884524 3.816354 2.738210 3.875899 3.821560 42 H 5.345813 6.096887 5.430436 6.173900 6.111756 43 H 4.883268 5.043566 4.688000 5.085011 5.401533 44 H 2.742130 1.091385 2.188253 2.814218 4.237458 45 H 3.313230 1.091541 2.178853 2.763502 4.186617 46 H 5.991983 4.195682 2.767970 2.164035 1.091870 47 H 6.786356 4.711884 3.502370 2.170383 1.092124 48 H 5.787593 4.240162 2.810748 2.172935 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430587 0.000000 18 C 2.224380 1.366936 0.000000 19 C 7.737793 6.609428 5.703030 0.000000 20 C 3.595594 2.535448 1.474348 4.228778 0.000000 21 C 4.715877 3.025229 2.502089 3.721556 1.400785 22 C 5.972959 4.402938 3.774321 2.455157 2.420960 23 C 6.315766 5.196207 4.264611 1.438432 2.790347 24 C 5.539458 4.938547 3.764849 2.455699 2.420776 25 C 4.155205 3.758049 2.486968 3.723081 1.400144 26 C 3.861148 6.236679 5.761374 10.327949 6.781754 27 C 4.888406 7.255695 6.591153 10.609829 7.425893 28 C 6.138537 8.540374 7.941077 11.958253 8.807408 29 C 6.574931 8.973700 8.563281 12.979138 9.578884 30 C 5.853526 8.176289 7.947084 12.757383 9.094517 31 C 4.505118 6.810744 6.585082 11.495781 7.753106 32 H 6.788920 8.019782 7.120582 8.983617 7.223244 33 H 5.690469 7.598395 7.197683 11.301119 8.072333 34 H 2.504681 4.260985 3.244879 7.134585 3.842420 35 H 2.120531 4.257473 4.328011 9.804913 5.703340 36 H 3.489345 1.079788 2.209210 6.600752 2.935593 37 H 4.817756 2.736361 2.724467 4.589002 2.160327 38 H 6.862275 5.070018 4.650051 2.672325 3.405780 39 H 6.185095 5.878817 4.636385 2.673427 3.405571 40 H 3.774817 4.025550 2.684683 4.598876 2.150002 41 H 4.927419 7.185804 6.344992 9.879713 6.994614 42 H 7.640309 10.040531 9.641597 14.004920 10.652594 43 H 6.486285 8.714674 8.629138 13.629466 9.850503 44 H 3.346427 5.072509 4.942832 9.818290 6.063567 45 H 2.568038 3.920064 3.501848 8.053084 4.426053 46 H 2.756455 4.792930 4.176403 8.557070 5.071320 47 H 2.695918 4.495598 4.397024 9.427562 5.582274 48 H 3.437554 5.712131 5.400441 10.232114 6.522759 21 22 23 24 25 21 C 0.000000 22 C 1.385882 0.000000 23 C 2.407205 1.399791 0.000000 24 C 2.790591 2.428014 1.398834 0.000000 25 C 2.416579 2.791421 2.407781 1.387011 0.000000 26 C 8.040576 9.090323 9.055543 7.963916 6.748080 27 C 8.745320 9.665125 9.434387 8.229502 7.135742 28 C 10.127159 11.051241 10.803417 9.580509 8.506830 29 C 10.857363 11.880472 11.761689 10.597353 9.443667 30 C 10.304769 11.424951 11.467230 10.399008 9.160137 31 C 8.941100 10.082168 10.179513 9.159829 7.891969 32 H 8.018016 8.471210 8.183386 7.400023 6.885778 33 H 9.083608 10.056081 10.119657 9.224417 8.159730 34 H 5.164845 6.049757 5.881178 4.765529 3.585693 35 H 6.797212 8.069090 8.395340 7.546531 6.170321 36 H 2.925453 4.245417 5.260416 5.277639 4.281471 37 H 1.084765 2.136128 3.387189 3.875127 3.403059 38 H 2.149871 1.084044 2.155839 3.408231 3.875415 39 H 3.874700 3.408415 2.154935 1.084139 2.150738 40 H 3.396811 3.875193 3.392718 2.145913 1.083810 41 H 8.335477 9.140668 8.776154 7.516187 6.523581 42 H 11.936857 12.950473 12.805816 11.622247 10.488613 43 H 11.010246 12.182453 12.310701 11.291870 10.021058 44 H 7.008219 8.169190 8.490688 7.734656 6.500066 45 H 5.359629 6.452142 6.740511 6.028993 4.845991 46 H 6.428495 7.413990 7.283285 6.127239 4.895754 47 H 6.782615 7.935669 8.076605 7.109932 5.797797 48 H 7.827456 8.928342 8.918322 7.807260 6.525243 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403748 1.386511 0.000000 29 C 2.823920 2.432186 1.385602 0.000000 30 C 2.444125 2.791801 2.382753 1.391294 0.000000 31 C 1.394814 2.381659 2.719436 2.393042 1.384655 32 H 5.544839 5.475894 6.264339 7.038813 7.092864 33 H 3.034905 3.512438 3.880392 3.869347 3.431359 34 H 3.200373 3.616097 5.002210 5.883788 5.639669 35 H 2.741200 4.020854 4.968512 5.019599 4.063784 36 H 7.287574 8.329522 9.607626 10.007342 9.163360 37 H 8.325980 9.169273 10.532755 11.146554 10.470317 38 H 10.063469 10.683161 12.069327 12.866977 12.364844 39 H 8.202822 8.286621 9.590080 10.701585 10.643250 40 H 5.939950 6.212049 7.563826 8.552845 8.362407 41 H 2.150338 1.082304 2.147358 3.406037 3.873950 42 H 3.906885 3.405271 2.144584 1.083283 2.166298 43 H 3.409858 3.874792 3.381451 2.166819 1.083626 44 H 2.741290 3.983121 4.909222 4.960305 4.027801 45 H 3.456955 4.471104 5.687861 6.111815 5.415230 46 H 3.349295 3.698080 4.806229 5.522643 5.295124 47 H 4.009003 4.733401 5.660696 5.994499 5.439612 48 H 2.668682 3.179049 3.942102 4.286242 3.917060 31 32 33 34 35 31 C 0.000000 32 H 6.393423 0.000000 33 H 2.978222 4.163942 0.000000 34 H 4.435485 4.928636 4.897745 0.000000 35 H 2.794260 7.125441 4.732095 3.525409 0.000000 36 H 7.802135 8.839844 8.524966 5.301006 5.200437 37 H 9.088541 8.481445 9.249480 5.692970 6.803240 38 H 11.008714 9.237339 10.896548 7.073117 8.938319 39 H 9.476192 7.438033 9.509077 5.045062 8.090218 40 H 7.150183 6.496548 7.572018 2.796337 5.628881 41 H 3.371676 5.128753 4.093553 3.183319 4.515388 42 H 3.388313 7.799418 4.631155 6.936497 6.026730 43 H 2.134221 7.888075 3.953998 6.557562 4.531563 44 H 2.794360 5.163922 2.704106 3.625321 2.586088 45 H 4.097246 4.597436 3.802816 2.518783 3.093446 46 H 4.291524 7.307675 6.166951 2.638646 3.062681 47 H 4.444647 8.538607 6.761920 3.911783 2.516189 48 H 3.115949 7.775778 5.644874 3.736454 2.484363 36 37 38 39 40 36 H 0.000000 37 H 2.307288 0.000000 38 H 4.710587 2.465346 0.000000 39 H 6.291902 4.959197 4.300401 0.000000 40 H 4.750576 4.297050 4.959205 2.480381 0.000000 41 H 8.262551 8.872262 10.181719 7.468517 5.552406 42 H 11.069576 12.229665 13.941220 11.687715 9.578539 43 H 9.649614 11.089823 13.088947 11.590571 9.267854 44 H 5.959264 7.005466 8.971179 8.264196 6.072988 45 H 4.826578 5.466722 7.273062 6.602391 4.538314 46 H 5.805911 6.864276 8.441797 6.355236 4.009842 47 H 5.389088 6.971900 8.870008 7.526260 5.130687 48 H 6.710922 8.106935 9.920495 8.073187 5.681776 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476689 5.957381 4.500039 0.000000 45 H 4.551755 7.167046 6.063552 1.778656 0.000000 46 H 3.526592 6.486374 6.131852 4.755636 4.373524 47 H 4.898605 6.915805 6.024359 4.920827 4.846720 48 H 3.518216 5.189513 4.628801 4.444707 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775665 1.773200 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363031 0.0722629 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9452210897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000009 -0.000051 0.000057 Rot= 1.000000 0.000002 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2774 2679. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 -0.000001278 -0.000003651 -0.000000496 2 9 -0.000000763 -0.000002475 0.000001346 3 9 -0.000000283 0.000004098 0.000002892 4 8 -0.000000211 0.000001866 0.000002268 5 7 -0.000000207 -0.000000794 0.000003397 6 7 -0.000003284 -0.000002073 -0.000000047 7 7 -0.000004496 0.000001629 -0.000001559 8 7 0.000001876 -0.000001633 -0.000001612 9 7 0.000003034 0.000000180 0.000001856 10 6 -0.000007279 0.000005333 0.000005392 11 6 0.000000693 0.000005496 -0.000000208 12 6 -0.000002052 0.000004801 0.000001914 13 6 0.000004622 -0.000005115 -0.000000261 14 6 -0.000001889 -0.000000574 -0.000001398 15 6 0.000001859 -0.000001868 -0.000003155 16 6 0.000001267 -0.000001446 -0.000001317 17 6 0.000000806 -0.000003352 -0.000001617 18 6 -0.000000367 -0.000001701 -0.000000535 19 6 -0.000002329 0.000002676 -0.000002814 20 6 -0.000000345 -0.000000652 -0.000002031 21 6 -0.000000423 -0.000002201 0.000001486 22 6 -0.000002268 -0.000000209 0.000000743 23 6 0.000003315 -0.000001166 -0.000000104 24 6 0.000002517 0.000000387 -0.000001134 25 6 0.000002589 0.000000087 -0.000000841 26 6 -0.000001312 0.000002527 0.000000261 27 6 -0.000000518 0.000002876 0.000000536 28 6 0.000005368 0.000001592 -0.000003159 29 6 -0.000001950 0.000001743 0.000003082 30 6 -0.000000574 0.000000739 -0.000000803 31 6 0.000001131 -0.000001303 -0.000000958 32 1 -0.000003915 0.000003028 0.000002877 33 1 -0.000003491 0.000000421 0.000002040 34 1 0.000001074 0.000000724 0.000000445 35 1 0.000000748 -0.000002145 -0.000001114 36 1 -0.000000742 -0.000004051 -0.000001936 37 1 -0.000000276 -0.000003459 -0.000001132 38 1 -0.000000678 -0.000001733 -0.000000870 39 1 0.000002115 0.000001835 -0.000000184 40 1 0.000002081 0.000000320 0.000000008 41 1 0.000001111 0.000002443 0.000000855 42 1 0.000000883 0.000002236 0.000000248 43 1 -0.000000471 -0.000000382 0.000000164 44 1 -0.000002146 -0.000001645 0.000001450 45 1 -0.000002364 -0.000001512 -0.000000689 46 1 0.000002997 -0.000000240 -0.000000631 47 1 0.000003547 -0.000001405 -0.000001759 48 1 0.000002275 -0.000000251 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007279 RMS 0.000002230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004400 RMS 0.000000958 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= -1.35D-09 DEPred=-1.47D-09 R= 9.15D-01 Trust test= 9.15D-01 RLast= 4.70D-04 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00270 0.00312 0.00436 0.00727 Eigenvalues --- 0.00980 0.01104 0.01250 0.01472 0.01625 Eigenvalues --- 0.01713 0.01794 0.01869 0.02097 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02205 Eigenvalues --- 0.02205 0.02210 0.02216 0.02220 0.02233 Eigenvalues --- 0.02243 0.02263 0.02267 0.02283 0.02370 Eigenvalues --- 0.02456 0.02481 0.02644 0.02927 0.03693 Eigenvalues --- 0.04536 0.04791 0.04970 0.05477 0.05569 Eigenvalues --- 0.05665 0.05856 0.05903 0.06626 0.06816 Eigenvalues --- 0.07240 0.08385 0.08447 0.09451 0.12706 Eigenvalues --- 0.15522 0.15558 0.15971 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16029 0.16112 0.16189 0.16747 0.17269 Eigenvalues --- 0.19073 0.19185 0.20580 0.22004 0.22325 Eigenvalues --- 0.22886 0.23292 0.23427 0.23550 0.24080 Eigenvalues --- 0.24359 0.24670 0.24784 0.24882 0.24971 Eigenvalues --- 0.25007 0.25150 0.25377 0.25975 0.26108 Eigenvalues --- 0.28371 0.29086 0.29403 0.30499 0.30857 Eigenvalues --- 0.33052 0.33140 0.34457 0.34549 0.34609 Eigenvalues --- 0.34679 0.34805 0.35033 0.35233 0.35355 Eigenvalues --- 0.35448 0.35494 0.35544 0.35558 0.35591 Eigenvalues --- 0.35675 0.35810 0.35850 0.36098 0.36605 Eigenvalues --- 0.37821 0.39900 0.40504 0.41984 0.42549 Eigenvalues --- 0.43006 0.43546 0.45804 0.45927 0.46681 Eigenvalues --- 0.46920 0.47121 0.47325 0.47487 0.47685 Eigenvalues --- 0.48031 0.48766 0.49566 0.50297 0.52990 Eigenvalues --- 0.53222 0.53764 0.54292 0.56311 0.60361 Eigenvalues --- 0.64901 0.71945 1.30528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.77367379D-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= 1.54294753D-03 Quartic linear search produced a step of -0.10439. Iteration 1 RMS(Cart)= 0.00007332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 -0.00000 0.00000 0.00000 3.27883 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53738 -0.00000 0.00000 -0.00001 -0.00001 2.53737 R5 2.65391 -0.00000 0.00000 -0.00001 -0.00001 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54735 -0.00000 -0.00000 -0.00000 -0.00000 2.54735 R8 2.54337 0.00000 -0.00000 0.00001 0.00000 2.54337 R9 2.73771 -0.00000 0.00000 -0.00001 -0.00001 2.73771 R10 2.49335 -0.00000 -0.00000 -0.00000 -0.00000 2.49335 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92942 0.00000 -0.00000 0.00001 0.00001 2.92943 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00001 -0.00000 2.94820 R22 2.87997 0.00000 -0.00000 0.00001 0.00001 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06333 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00001 -0.00000 2.71824 R33 2.64710 0.00000 -0.00000 0.00000 0.00000 2.64710 R34 2.64589 0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61894 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64522 0.00000 -0.00000 0.00001 0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63582 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 -0.00000 0.00001 0.00000 2.62013 R46 2.04526 0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00001 -0.00001 1.87121 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10915 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25785 0.00000 0.00000 0.00000 0.00000 2.25785 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78690 -0.00000 -0.00000 0.00000 0.00000 1.78690 A8 1.95495 -0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00715 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00001 -0.00001 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14300 -0.00000 -0.00000 0.00000 0.00000 2.14300 A14 2.21342 0.00000 0.00000 0.00000 0.00000 2.21342 A15 1.94493 -0.00000 -0.00000 0.00000 0.00000 1.94493 A16 1.90434 0.00000 -0.00000 0.00001 0.00001 1.90434 A17 1.85810 0.00000 -0.00000 0.00000 0.00000 1.85810 A18 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93152 A19 1.91842 -0.00000 0.00000 -0.00001 -0.00001 1.91841 A20 1.90478 -0.00000 0.00000 -0.00001 -0.00001 1.90478 A21 1.91375 -0.00000 0.00000 0.00000 0.00000 1.91375 A22 1.93136 0.00000 0.00000 0.00001 0.00001 1.93137 A23 1.86623 0.00000 0.00000 0.00001 0.00001 1.86625 A24 1.92048 0.00000 0.00000 -0.00001 -0.00001 1.92048 A25 1.90594 -0.00000 -0.00000 -0.00000 -0.00000 1.90594 A26 1.92522 -0.00000 -0.00000 -0.00001 -0.00001 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 0.00001 0.00001 1.92784 A29 1.88704 0.00000 0.00000 -0.00001 -0.00001 1.88703 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 -0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88949 -0.00000 -0.00000 0.00000 0.00000 1.88949 A33 1.91664 -0.00000 0.00000 -0.00001 -0.00001 1.91663 A34 1.92512 -0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89845 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 0.00000 0.00000 1.89426 A39 1.98768 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 0.00000 0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 2.11045 -0.00000 0.00000 -0.00001 -0.00000 2.11044 A44 2.24643 0.00000 -0.00000 0.00001 0.00001 2.24643 A45 1.99399 0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 -0.00000 -0.00000 0.00000 0.00000 2.20437 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09065 -0.00000 -0.00000 0.00000 0.00000 2.09065 A50 2.08148 0.00000 0.00000 -0.00000 -0.00000 2.08148 A51 2.10539 -0.00000 -0.00000 0.00000 0.00000 2.10539 A52 2.09766 0.00000 -0.00000 0.00000 0.00000 2.09766 A53 2.07998 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08686 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09033 -0.00000 -0.00000 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0.00002 3.08292 D10 -0.00847 -0.00000 -0.00000 0.00001 0.00000 -0.00846 D11 3.14047 -0.00000 -0.00000 -0.00000 -0.00001 3.14046 D12 -3.07725 -0.00000 -0.00000 0.00002 0.00001 -3.07724 D13 0.07168 -0.00000 -0.00000 0.00001 0.00001 0.07169 D14 -1.57949 0.00000 0.00000 -0.00005 -0.00005 -1.57954 D15 2.56563 -0.00000 0.00001 -0.00006 -0.00006 2.56558 D16 0.51218 -0.00000 0.00001 -0.00006 -0.00006 0.51212 D17 1.48223 0.00000 0.00000 -0.00006 -0.00006 1.48217 D18 -0.65583 -0.00000 0.00001 -0.00008 -0.00007 -0.65590 D19 -2.70929 -0.00000 0.00000 -0.00008 -0.00007 -2.70936 D20 -0.00329 -0.00000 -0.00001 -0.00004 -0.00005 -0.00334 D21 3.13159 0.00000 -0.00000 0.00000 0.00000 3.13159 D22 -0.00155 0.00000 0.00001 0.00004 0.00005 -0.00151 D23 -3.13632 -0.00000 -0.00000 0.00000 -0.00000 -3.13632 D24 0.00592 -0.00000 -0.00000 -0.00003 -0.00003 0.00589 D25 3.13980 -0.00000 -0.00000 -0.00002 -0.00002 3.13978 D26 -0.00638 0.00000 -0.00000 0.00000 0.00000 -0.00638 D27 -3.12795 0.00000 -0.00000 0.00000 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D46 -3.10271 0.00000 0.00001 -0.00002 -0.00002 -3.10272 D47 -1.03817 0.00000 0.00000 -0.00002 -0.00001 -1.03819 D48 -0.02453 0.00000 -0.00000 0.00002 0.00002 -0.02451 D49 -3.13254 0.00000 -0.00000 0.00001 0.00001 -3.13253 D50 2.04487 0.00000 -0.00000 0.00003 0.00003 2.04490 D51 -1.06313 0.00000 -0.00000 0.00001 0.00001 -1.06312 D52 -2.12568 -0.00000 -0.00000 0.00001 0.00001 -2.12568 D53 1.04950 -0.00000 -0.00000 -0.00000 -0.00000 1.04949 D54 1.01222 0.00000 0.00001 -0.00005 -0.00004 1.01217 D55 3.10671 0.00000 0.00001 -0.00006 -0.00005 3.10667 D56 -1.08201 0.00000 0.00001 -0.00005 -0.00004 -1.08205 D57 -1.12074 0.00000 0.00001 -0.00006 -0.00005 -1.12080 D58 0.97375 0.00000 0.00001 -0.00007 -0.00006 0.97370 D59 3.06821 -0.00000 0.00001 -0.00006 -0.00005 3.06816 D60 3.09387 -0.00000 0.00001 -0.00007 -0.00006 3.09381 D61 -1.09482 -0.00000 0.00001 -0.00007 -0.00006 -1.09488 D62 0.99964 -0.00000 0.00001 -0.00006 -0.00005 0.99959 D63 2.35110 -0.00000 -0.00001 0.00004 0.00003 2.35113 D64 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0.00000 -0.00000 -0.00000 0.00280 D83 0.00858 -0.00000 -0.00000 -0.00000 -0.00000 0.00858 D84 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D85 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13904 0.00000 -0.00000 0.00000 0.00000 3.13905 D87 -3.11557 -0.00000 0.00000 -0.00001 -0.00001 -3.11558 D88 0.01649 -0.00000 -0.00000 -0.00000 -0.00000 0.01649 D89 3.13942 0.00000 -0.00000 0.00000 0.00000 3.13943 D90 0.00152 -0.00000 -0.00000 0.00000 0.00000 0.00153 D91 0.00730 -0.00000 -0.00000 -0.00000 -0.00000 0.00730 D92 -3.13060 -0.00000 0.00000 -0.00000 -0.00000 -3.13060 D93 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D94 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 -3.13443 0.00000 -0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 -0.00000 0.00000 0.00000 0.00401 D101 -3.10954 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 0.00000 0.00000 -0.00001 -0.00001 0.02513 D103 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 D104 3.13469 0.00000 -0.00000 0.00000 0.00000 3.13470 D105 -0.02119 0.00000 -0.00000 0.00001 0.00001 -0.02118 D106 3.10763 0.00000 0.00000 -0.00000 -0.00000 3.10763 D107 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D108 -0.00145 -0.00000 0.00000 -0.00001 -0.00001 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00623 -0.00000 -0.00000 0.00000 0.00000 0.00623 D112 -3.13323 -0.00000 -0.00000 0.00001 0.00000 -3.13322 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00142 -0.00000 0.00000 -0.00001 -0.00001 -0.00143 D116 3.13914 -0.00000 0.00000 -0.00001 -0.00001 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D118 3.14049 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-6.084959D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962856 7.941695 6.658611 2 9 0 -2.021691 10.798208 2.891764 3 9 0 2.340195 9.548757 -0.065717 4 8 0 1.107793 8.410830 4.429582 5 7 0 1.137084 11.162308 5.060783 6 7 0 2.176240 10.890483 5.875257 7 7 0 2.718678 12.534355 4.423021 8 7 0 -0.480991 7.355501 6.489428 9 7 0 3.709299 4.232230 12.047996 10 6 0 3.097540 11.737505 5.457367 11 6 0 1.479904 12.138175 4.199624 12 6 0 -0.086330 10.389881 5.134540 13 6 0 -0.045571 9.171321 4.177180 14 6 0 -1.328633 8.303238 4.362014 15 6 0 -1.298286 7.074211 3.443615 16 6 0 -1.460447 7.856827 5.794854 17 6 0 -2.194782 7.253671 8.031978 18 6 0 -0.875196 7.013568 7.768244 19 6 0 2.936672 4.705194 11.327120 20 6 0 0.108124 6.427755 8.697547 21 6 0 -0.141820 6.380043 10.075029 22 6 0 0.780180 5.813369 10.940742 23 6 0 1.975516 5.291921 10.432129 24 6 0 2.241512 5.342571 9.059752 25 6 0 1.310104 5.908319 8.201727 26 6 0 0.055311 9.666600 2.739418 27 6 0 1.169672 9.361773 1.958948 28 6 0 1.257013 9.855258 0.666175 29 6 0 0.273943 10.652369 0.102189 30 6 0 -0.842590 10.962878 0.872018 31 6 0 -0.929569 10.468166 2.162351 32 1 0 4.074002 11.786798 5.917548 33 1 0 0.802333 12.521251 3.448707 34 1 0 0.991273 7.991017 5.300437 35 1 0 -2.195741 8.921221 4.114654 36 1 0 -2.751473 7.047854 8.934020 37 1 0 -1.055032 6.804090 10.478689 38 1 0 0.586054 5.779469 12.006724 39 1 0 3.170433 4.937911 8.674120 40 1 0 1.505461 5.945531 7.136319 41 1 0 1.963401 8.748365 2.365282 42 1 0 0.385713 11.017509 -0.911558 43 1 0 -1.644728 11.582253 0.488358 44 1 0 -0.932501 11.037354 4.898123 45 1 0 -0.174730 10.048400 6.167515 46 1 0 -0.407940 6.477780 3.652746 47 1 0 -2.183970 6.456644 3.607650 48 1 0 -1.277934 7.380579 2.395344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820227 0.000000 3 F 8.713299 5.416076 0.000000 4 O 4.664637 4.225888 4.798063 0.000000 5 N 5.452973 3.849035 5.507451 2.823102 0.000000 6 N 5.976563 5.150958 6.092806 3.062717 1.347999 7 N 7.640041 5.275420 5.404240 4.427014 2.188765 8 N 2.555759 5.212406 7.465881 2.807297 4.376182 9 N 9.344691 12.640921 13.299697 9.070213 10.171697 10 C 7.251177 5.802683 5.989044 4.010263 2.081230 11 C 6.587502 3.970791 5.063430 3.752926 1.345896 12 C 4.073182 2.990384 5.799843 2.416513 1.448732 13 C 4.022440 2.864281 4.882266 1.404387 2.478600 14 C 2.841788 2.977724 5.883572 2.439736 3.839573 15 C 3.722838 3.833537 5.628262 2.923679 5.025813 16 C 1.735083 4.170689 7.187057 2.960868 4.267579 17 C 1.717397 6.246239 9.560654 5.022278 5.933530 18 C 2.539888 6.278376 8.839506 4.126893 5.347117 19 C 8.189893 11.526726 12.394056 8.040682 9.176046 20 C 3.984996 7.572588 9.566483 4.811180 6.058119 21 C 4.697756 8.640219 10.910356 6.128351 7.046156 22 C 6.072622 9.873457 11.727272 7.017787 7.956912 23 C 6.756349 10.156474 11.333949 6.819905 8.000985 24 C 6.293359 9.272699 10.048677 5.669039 7.147087 25 C 4.977350 7.950319 9.092002 4.531287 6.123713 26 C 5.238769 2.370165 3.619857 2.354003 2.965823 27 C 6.417261 3.621918 2.346137 2.648047 3.586693 28 C 7.574847 4.073365 1.342718 4.033841 4.586430 29 C 7.798160 3.615652 2.348520 4.944303 5.058923 30 C 6.863508 2.344520 3.606827 4.793037 4.637309 31 C 5.543795 1.354143 4.062137 3.677474 3.626816 32 H 8.053035 6.876783 6.619242 4.733878 3.122422 33 H 6.741844 3.354724 4.853032 4.236861 2.134848 34 H 4.181173 4.770742 5.748195 0.973759 3.183674 35 H 2.831900 2.246960 6.200324 3.357531 4.126179 36 H 2.453797 7.148887 10.638367 6.086181 6.859415 37 H 4.418929 8.628374 11.412504 6.622018 7.290620 38 H 6.772909 10.727095 12.768256 8.037994 8.804811 39 H 7.120550 9.733287 9.916347 5.859330 7.478892 40 H 4.917187 7.348844 8.096254 3.682697 5.626572 41 H 6.584178 4.512206 2.586959 2.259940 3.711555 42 H 8.830685 4.506545 2.587022 5.986982 6.021161 43 H 7.284445 2.556010 4.507962 5.759127 5.368603 44 H 4.099361 2.295430 6.129124 3.358713 2.079724 45 H 3.528885 3.834582 6.740005 2.710519 2.046095 46 H 4.207834 4.674332 5.550686 2.576355 5.129763 47 H 3.481437 4.403181 6.597185 3.915369 5.940056 48 H 4.618361 3.532676 4.883511 3.300187 5.219038 6 7 8 9 10 6 N 0.000000 7 N 2.259545 0.000000 8 N 4.464771 6.428720 0.000000 9 N 9.207894 11.315779 7.629615 0.000000 10 C 1.319421 1.359551 5.750912 10.006987 0.000000 11 C 2.202127 1.319630 5.653519 11.360947 2.087869 12 C 2.432793 3.601819 3.346482 10.005965 3.472367 13 C 3.282595 4.360219 2.972083 10.022146 4.254801 14 C 4.611711 5.855493 2.478426 10.051278 5.708328 15 C 5.705186 6.848971 3.166082 10.353171 6.717500 16 C 4.736562 6.420769 1.301190 8.886268 5.995732 17 C 6.081421 8.065500 2.308011 7.753430 7.398789 18 C 5.284424 7.388203 1.381190 6.860737 6.590779 19 C 8.280029 10.440780 6.489053 1.157718 9.161511 20 C 5.670835 7.897920 2.466487 5.386492 6.901364 21 C 6.584493 8.831942 3.731365 4.830820 7.779373 22 C 7.306519 9.560864 4.876773 3.507956 8.398390 23 C 7.221445 9.440049 5.083077 2.596146 8.219048 24 C 6.397234 8.570223 4.250938 3.509538 7.389529 25 C 5.566383 7.756743 2.869551 4.833135 6.686243 26 C 3.978657 4.260524 4.437496 11.381284 4.575047 27 C 4.322917 4.305386 5.222553 11.599603 4.647549 28 C 5.389917 4.840239 6.571127 12.929733 5.466801 29 C 6.083071 5.309255 7.227454 13.990074 6.150460 30 C 5.843884 5.268946 6.685747 13.817518 6.095088 31 C 4.859020 4.763347 5.349159 12.575053 5.355928 32 H 2.099207 2.151594 6.380548 9.735857 1.080589 33 H 3.230351 2.149846 6.130080 12.292522 3.149119 34 H 3.184567 4.939201 1.996282 8.188144 4.300833 35 H 5.108026 6.107482 3.321355 10.945047 6.144360 36 H 6.957311 8.965119 3.350487 7.704944 8.263831 37 H 6.952073 9.151391 4.067896 5.637024 8.172889 38 H 8.139168 10.377338 5.836353 3.485730 9.203252 39 H 6.652456 8.716759 4.893926 3.488754 7.522452 40 H 5.147113 7.228173 2.520411 5.649502 6.237031 41 H 4.117511 4.374752 4.992364 10.825829 4.447721 42 H 7.020184 6.016750 8.302775 15.001209 6.959570 43 H 6.640559 5.952090 7.431860 14.707606 6.870536 44 H 3.261998 3.974650 4.036354 10.907644 4.128462 45 H 2.514275 4.194645 2.729309 9.137482 3.750352 46 H 5.575795 6.859385 2.970269 9.616360 6.573413 47 H 6.619093 7.851073 3.465938 10.531765 7.694368 48 H 6.029970 6.829773 4.171004 11.311865 6.892284 11 12 13 14 15 11 C 0.000000 12 C 2.526596 0.000000 13 C 3.336136 1.550189 0.000000 14 C 4.756154 2.548371 1.560121 0.000000 15 C 5.825257 3.914298 2.550545 1.534563 0.000000 16 C 5.433264 2.956446 2.519252 1.506548 2.483366 17 C 7.214474 4.761989 4.812064 3.914134 4.678568 18 C 6.674065 4.354101 4.270821 3.670322 4.345700 19 C 10.400605 8.933211 8.942131 8.924766 9.257255 20 C 7.397431 5.332098 5.290037 4.937465 5.477199 21 C 8.384894 6.363199 6.525726 6.143756 6.767196 22 C 9.270138 7.443607 7.596280 7.343446 7.881413 23 C 9.271512 7.635761 7.632753 7.538682 7.920459 24 C 8.389346 6.804518 6.612834 6.601532 6.860740 25 C 7.406535 5.607322 5.355559 5.238508 5.550012 26 C 3.204739 2.505954 1.524020 2.531180 3.008088 27 C 3.581241 3.566361 2.536462 3.624465 3.678041 28 C 4.212678 4.696453 3.806790 4.770068 4.688064 29 C 4.522272 5.052055 4.347545 5.121794 5.142008 30 C 4.224721 4.366847 3.843048 4.414748 4.684282 31 C 3.570011 3.090484 2.553977 3.112022 3.646439 32 H 3.131145 4.457896 5.180780 6.613875 7.562427 33 H 1.081540 2.859107 3.531522 4.813188 5.838054 34 H 4.318503 2.635014 1.931287 2.521921 3.087135 35 H 4.885323 2.765275 2.165569 1.093145 2.160362 36 H 8.138208 5.719107 5.870139 4.950121 5.679524 37 H 8.620036 6.508165 6.806747 6.303651 7.044459 38 H 10.108557 8.302705 8.556013 8.275085 8.863066 39 H 8.644235 7.270427 6.963254 7.082463 7.203570 40 H 6.853733 5.127685 4.644127 4.613853 4.771895 41 H 3.884507 3.816380 2.738218 3.875895 3.821544 42 H 5.345777 6.096888 5.430440 6.173881 6.111708 43 H 4.883224 5.043546 4.687996 5.084984 5.401481 44 H 2.742154 1.091384 2.188259 2.814200 4.237439 45 H 3.313241 1.091541 2.178849 2.763497 4.186623 46 H 5.991920 4.195674 2.767942 2.164031 1.091871 47 H 6.786325 4.711883 3.502368 2.170386 1.092123 48 H 5.787558 4.240167 2.810768 2.172938 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430591 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609426 5.703027 0.000000 20 C 3.595593 2.535448 1.474347 4.228777 0.000000 21 C 4.715884 3.025216 2.502089 3.721554 1.400787 22 C 5.972964 4.402928 3.774320 2.455157 2.420961 23 C 6.315766 5.196207 4.264611 1.438429 2.790348 24 C 5.539453 4.938555 3.764849 2.455698 2.420777 25 C 4.155198 3.758060 2.486970 3.723079 1.400146 26 C 3.861150 6.236693 5.761381 10.327943 6.781755 27 C 4.888410 7.255711 6.591166 10.609838 7.425904 28 C 6.138538 8.540386 7.941089 11.958267 8.807420 29 C 6.574922 8.973702 8.563282 12.979141 9.578885 30 C 5.853513 8.176288 7.947078 12.757374 9.094510 31 C 4.505108 6.810747 6.585077 11.495767 7.753097 32 H 6.788951 8.019833 7.120630 8.983658 7.223291 33 H 5.690468 7.598453 7.197714 11.301131 8.072357 34 H 2.504673 4.260980 3.244871 7.134572 3.842408 35 H 2.120534 4.257483 4.328014 9.804908 5.703339 36 H 3.489348 1.079789 2.209213 6.600756 2.935598 37 H 4.817772 2.736338 2.724469 4.588998 2.160330 38 H 6.862282 5.070002 4.650050 2.672327 3.405781 39 H 6.185086 5.878828 4.636386 2.673427 3.405572 40 H 3.774809 4.025572 2.684690 4.598871 2.150006 41 H 4.927427 7.185823 6.345010 9.879728 6.994631 42 H 7.640299 10.040532 9.641597 14.004926 10.652596 43 H 6.486266 8.714665 8.629125 13.629450 9.850488 44 H 3.346431 5.072540 4.942846 9.818286 6.063573 45 H 2.568060 3.920121 3.501884 8.053086 4.426075 46 H 2.756477 4.792962 4.176449 8.557132 5.071375 47 H 2.695897 4.495559 4.396999 9.427554 5.582256 48 H 3.437556 5.712124 5.400458 10.232165 6.522790 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790592 2.428016 1.398834 0.000000 25 C 2.416582 2.791423 2.407782 1.387010 0.000000 26 C 8.040615 9.090354 9.055540 7.963876 6.748036 27 C 8.745369 9.665169 9.434398 8.229474 7.135709 28 C 10.127209 11.051288 10.803432 9.580486 8.506802 29 C 10.857401 11.880506 11.761693 10.597321 9.443630 30 C 10.304798 11.424974 11.467223 10.398967 9.160092 31 C 8.941128 10.082189 10.179502 9.159783 7.891920 32 H 8.018154 8.471341 8.183430 7.399968 6.885719 33 H 9.083722 10.056181 10.119672 9.224343 8.159651 34 H 5.164868 6.049773 5.881166 4.765481 3.585633 35 H 6.797223 8.069097 8.395338 7.546519 6.170308 36 H 2.925434 4.245405 5.260423 5.277660 4.281496 37 H 1.084765 2.136124 3.387188 3.875128 3.403062 38 H 2.149869 1.084044 2.155842 3.408234 3.875417 39 H 3.874701 3.408418 2.154936 1.084139 2.150737 40 H 3.396815 3.875195 3.392716 2.145910 1.083810 41 H 8.335532 9.140718 8.776171 7.516163 6.523553 42 H 11.936895 12.950510 12.805822 11.622217 10.488579 43 H 11.010266 12.182468 12.310687 11.291823 10.021008 44 H 7.008286 8.169244 8.490688 7.734601 6.500006 45 H 5.359719 6.452212 6.740518 6.028937 4.845928 46 H 6.428537 7.414038 7.283348 6.127317 4.895834 47 H 6.782568 7.935630 8.076597 7.109955 5.797823 48 H 7.827476 8.928371 8.918371 7.807324 6.525302 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386513 0.000000 29 C 2.823919 2.432185 1.385602 0.000000 30 C 2.444125 2.791801 2.382756 1.391294 0.000000 31 C 1.394813 2.381657 2.719437 2.393040 1.384653 32 H 5.544874 5.475983 6.264439 7.038876 7.092890 33 H 3.034826 3.512353 3.880301 3.869251 3.431271 34 H 3.200378 3.616122 5.002239 5.883803 5.639673 35 H 2.741185 4.020840 4.968494 5.019570 4.063751 36 H 7.287589 8.329539 9.607639 10.007343 9.163358 37 H 8.326051 9.169353 10.532834 11.146622 10.470376 38 H 10.063520 10.683226 12.069395 12.867033 12.364887 39 H 8.202753 8.286563 9.590028 10.701527 10.643184 40 H 5.939867 6.211974 7.563758 8.552774 8.362331 41 H 2.150335 1.082304 2.147361 3.406037 3.873950 42 H 3.906885 3.405270 2.144583 1.083283 2.166300 43 H 3.409858 3.874792 3.381454 2.166820 1.083626 44 H 2.741303 3.983145 4.909246 4.960313 4.027797 45 H 3.456955 4.471119 5.687876 6.111814 5.415219 46 H 3.349230 3.698003 4.806145 5.522555 5.295042 47 H 4.008992 4.733381 5.660672 5.994472 5.439589 48 H 2.668674 3.179048 3.942083 4.286198 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393436 0.000000 33 H 2.978146 4.163942 0.000000 34 H 4.435480 4.928691 4.897716 0.000000 35 H 2.794229 7.125422 4.732034 3.525397 0.000000 36 H 7.802139 8.839899 8.525038 5.301003 5.200445 37 H 9.088601 8.481650 9.249670 5.693018 6.803264 38 H 11.008755 9.237525 10.896700 7.073149 8.938331 39 H 9.476121 7.437902 9.508937 5.044990 8.090199 40 H 7.150101 6.496400 7.571853 2.796223 5.628861 41 H 3.371672 5.128869 4.093478 3.183354 4.515378 42 H 3.388312 7.799485 4.631061 6.936515 6.026701 43 H 2.134220 7.888080 3.953921 6.557559 4.531525 44 H 2.794357 5.163910 2.704146 3.625318 2.586042 45 H 4.097234 4.597416 3.802836 2.518772 3.093421 46 H 4.291451 7.307723 6.166842 2.638668 3.062678 47 H 4.444628 8.538640 6.761858 3.911777 2.516214 48 H 3.115901 7.775854 5.644785 3.736509 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307235 0.000000 38 H 4.710563 2.465341 0.000000 39 H 6.291930 4.959199 4.300406 0.000000 40 H 4.750614 4.297055 4.959207 2.480376 0.000000 41 H 8.262572 8.872345 10.181789 7.468461 5.552331 42 H 11.069575 12.229733 13.941277 11.687660 9.578471 43 H 9.649604 11.089873 13.088982 11.590502 9.267777 44 H 5.959298 7.005587 8.971264 8.264104 6.072877 45 H 4.826637 5.466873 7.273165 6.602293 4.538188 46 H 5.805944 6.864306 8.441837 6.355325 4.009947 47 H 5.389045 6.971829 8.869952 7.526307 5.130754 48 H 6.710909 8.106940 9.920516 8.073266 5.681856 41 42 43 44 45 41 H 0.000000 42 H 4.286700 0.000000 43 H 4.957051 2.530097 0.000000 44 H 4.476717 5.957388 4.500023 0.000000 45 H 4.551777 7.167046 6.063532 1.778652 0.000000 46 H 3.526525 6.486285 6.131772 4.755611 4.373531 47 H 4.898586 6.915779 6.024336 4.920812 4.846717 48 H 3.518238 5.189469 4.628736 4.444685 4.750116 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775667 1.773200 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722628 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9443969414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000081 -0.000024 0.000034 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 94. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001456 -0.000003601 -0.000001626 2 9 -0.000000992 -0.000001738 -0.000000537 3 9 0.000001298 0.000003684 0.000001630 4 8 0.000000416 0.000002139 0.000000510 5 7 0.000000327 -0.000000624 0.000001605 6 7 -0.000004698 0.000002773 0.000002262 7 7 -0.000004480 0.000006209 0.000003029 8 7 0.000001459 -0.000001443 -0.000000888 9 7 0.000002149 0.000000951 0.000001158 10 6 -0.000003603 -0.000000208 0.000000933 11 6 -0.000000193 0.000002043 0.000000307 12 6 -0.000003612 0.000001167 0.000001264 13 6 0.000002330 -0.000000562 -0.000001175 14 6 -0.000002997 -0.000002798 -0.000001452 15 6 0.000003468 -0.000001423 -0.000002008 16 6 0.000001578 -0.000000169 -0.000001241 17 6 0.000000774 -0.000002843 -0.000002651 18 6 0.000000313 -0.000002066 -0.000000662 19 6 -0.000000360 0.000001135 -0.000001281 20 6 0.000000630 -0.000001388 -0.000001391 21 6 -0.000000244 -0.000001866 -0.000000237 22 6 -0.000000078 -0.000001300 0.000000297 23 6 0.000001079 0.000000211 -0.000000805 24 6 0.000002918 0.000000029 0.000000282 25 6 0.000000931 0.000000444 -0.000000376 26 6 -0.000000548 0.000000951 0.000001576 27 6 -0.000000039 0.000002783 0.000000455 28 6 0.000002713 0.000002085 0.000000483 29 6 -0.000001070 0.000001561 0.000001839 30 6 -0.000000665 0.000000761 -0.000000790 31 6 0.000000269 -0.000000495 0.000000647 32 1 -0.000003688 0.000003608 0.000002647 33 1 -0.000003480 0.000000311 0.000001820 34 1 0.000001465 0.000000128 0.000000985 35 1 0.000000118 -0.000002784 -0.000000533 36 1 -0.000000322 -0.000004080 -0.000002134 37 1 -0.000000492 -0.000003265 -0.000001237 38 1 -0.000000460 -0.000001770 -0.000000961 39 1 0.000001836 0.000001920 0.000000057 40 1 0.000001816 0.000000543 -0.000000117 41 1 0.000001578 0.000002172 0.000000826 42 1 0.000000554 0.000002178 0.000000539 43 1 -0.000000369 -0.000000393 -0.000000122 44 1 -0.000001935 -0.000001406 0.000000802 45 1 -0.000001834 -0.000001103 -0.000000233 46 1 0.000002430 -0.000000413 -0.000001005 47 1 0.000002884 -0.000001722 -0.000001807 48 1 0.000002284 -0.000000325 -0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002353 RMS 0.000000522 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= -5.78D-10 DEPred=-6.08D-10 R= 9.49D-01 Trust test= 9.49D-01 RLast= 3.29D-04 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00256 0.00313 0.00401 0.00722 Eigenvalues --- 0.00977 0.01108 0.01249 0.01430 0.01622 Eigenvalues --- 0.01720 0.01794 0.01868 0.02098 0.02101 Eigenvalues --- 0.02150 0.02157 0.02184 0.02186 0.02202 Eigenvalues --- 0.02206 0.02209 0.02216 0.02224 0.02233 Eigenvalues --- 0.02245 0.02263 0.02267 0.02290 0.02371 Eigenvalues --- 0.02457 0.02489 0.02826 0.03149 0.03865 Eigenvalues --- 0.04542 0.04766 0.05120 0.05496 0.05609 Eigenvalues --- 0.05663 0.05871 0.06177 0.06668 0.06855 Eigenvalues --- 0.07352 0.08406 0.08518 0.09420 0.12688 Eigenvalues --- 0.15474 0.15671 0.15945 0.15977 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16005 Eigenvalues --- 0.16022 0.16051 0.16245 0.16916 0.17109 Eigenvalues --- 0.19053 0.19388 0.20744 0.22023 0.22177 Eigenvalues --- 0.22887 0.23043 0.23303 0.23545 0.24032 Eigenvalues --- 0.24508 0.24703 0.24790 0.24900 0.24960 Eigenvalues --- 0.25008 0.25184 0.25462 0.25970 0.26294 Eigenvalues --- 0.28649 0.29220 0.29393 0.30663 0.31834 Eigenvalues --- 0.32798 0.33148 0.34487 0.34596 0.34643 Eigenvalues --- 0.34701 0.34858 0.34905 0.35238 0.35365 Eigenvalues --- 0.35464 0.35493 0.35543 0.35558 0.35595 Eigenvalues --- 0.35692 0.35818 0.35941 0.36138 0.36868 Eigenvalues --- 0.38053 0.39881 0.40063 0.41993 0.42529 Eigenvalues --- 0.43020 0.43494 0.45800 0.45986 0.46665 Eigenvalues --- 0.46822 0.46938 0.47311 0.47478 0.47761 Eigenvalues --- 0.48044 0.48933 0.49650 0.50443 0.52747 Eigenvalues --- 0.53395 0.54006 0.54344 0.56096 0.60240 Eigenvalues --- 0.64985 0.69199 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.52105288D-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= 1.56470290D-03 Quartic linear search produced a step of -0.11190. Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 -0.00000 0.00000 0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54735 -0.00000 0.00000 -0.00000 -0.00000 2.54735 R8 2.54337 0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49335 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92943 0.00000 -0.00000 0.00001 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94820 0.00000 0.00000 0.00001 0.00001 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89991 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64710 0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87121 0.00000 0.00000 0.00000 0.00001 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25785 0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78690 -0.00000 -0.00000 -0.00000 -0.00000 1.78690 A8 1.95495 -0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14300 -0.00000 -0.00000 -0.00001 -0.00001 2.14299 A14 2.21342 0.00000 -0.00000 0.00001 0.00000 2.21343 A15 1.94493 -0.00000 -0.00000 -0.00000 -0.00000 1.94493 A16 1.90434 0.00000 -0.00000 0.00001 0.00001 1.90435 A17 1.85810 0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93152 0.00000 -0.00000 0.00001 0.00001 1.93152 A19 1.91841 -0.00000 0.00000 -0.00001 -0.00001 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90477 A21 1.91375 -0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 -0.00000 0.00001 0.00001 1.93138 A23 1.86625 0.00000 -0.00000 0.00001 0.00001 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90594 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92784 -0.00000 -0.00000 -0.00001 -0.00001 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00001 0.00001 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91663 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A43 2.11044 -0.00000 0.00000 -0.00000 -0.00000 2.11044 A44 2.24643 -0.00000 -0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 0.00000 -0.00000 0.00000 0.00000 2.20437 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09065 0.00000 -0.00000 0.00000 0.00000 2.09065 A50 2.08148 -0.00000 0.00000 -0.00000 -0.00000 2.08148 A51 2.10539 0.00000 -0.00000 0.00000 0.00000 2.10539 A52 2.09766 0.00000 -0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 -0.00000 0.00000 0.00000 2.09274 A57 2.09033 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10451 0.00000 0.00000 0.00000 0.00000 2.10451 A64 2.08301 -0.00000 -0.00000 0.00000 0.00000 2.08301 A65 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A66 2.10593 -0.00000 -0.00000 0.00000 0.00000 2.10594 A67 2.12978 0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 -0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 -0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 -0.00000 0.00000 0.00000 2.07351 A74 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 -0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12435 -0.00000 -0.00000 0.00000 -0.00000 2.12435 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 -0.00000 -0.00000 0.00000 0.00000 2.05505 A83 2.14899 0.00000 -0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 -0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12136 -0.00000 0.00000 0.00000 0.00000 3.12136 D3 0.00730 -0.00000 -0.00000 -0.00000 -0.00000 0.00730 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.21178 0.00000 -0.00000 -0.00000 -0.00001 1.21178 D6 -0.90986 -0.00000 -0.00000 -0.00000 -0.00001 -0.90987 D7 -3.00708 -0.00000 -0.00000 -0.00001 -0.00001 -3.00709 D8 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D9 3.08292 -0.00000 -0.00000 0.00000 0.00000 3.08293 D10 -0.00846 -0.00000 -0.00000 -0.00002 -0.00002 -0.00848 D11 3.14046 0.00000 0.00000 0.00000 0.00000 3.14047 D12 -3.07724 -0.00000 -0.00000 -0.00002 -0.00003 -3.07726 D13 0.07169 -0.00000 -0.00000 -0.00000 -0.00000 0.07168 D14 -1.57954 0.00000 0.00001 -0.00003 -0.00002 -1.57956 D15 2.56558 -0.00000 0.00001 -0.00004 -0.00003 2.56555 D16 0.51212 -0.00000 0.00001 -0.00004 -0.00003 0.51209 D17 1.48217 0.00000 0.00001 -0.00002 -0.00001 1.48216 D18 -0.65590 0.00000 0.00001 -0.00003 -0.00002 -0.65592 D19 -2.70936 -0.00000 0.00001 -0.00003 -0.00002 -2.70938 D20 -0.00334 0.00000 0.00001 0.00002 0.00003 -0.00332 D21 3.13159 -0.00000 -0.00000 -0.00000 -0.00000 3.13159 D22 -0.00151 -0.00000 -0.00001 -0.00003 -0.00004 -0.00154 D23 -3.13632 -0.00000 0.00000 -0.00001 -0.00001 -3.13632 D24 0.00589 0.00000 0.00000 0.00003 0.00003 0.00592 D25 3.13978 0.00000 0.00000 0.00000 0.00001 3.13979 D26 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12795 0.00000 -0.00000 -0.00000 -0.00000 -3.12795 D28 0.01236 -0.00000 -0.00000 0.00000 0.00000 0.01236 D29 3.14047 -0.00000 -0.00000 0.00000 0.00000 3.14047 D30 0.93783 -0.00000 -0.00000 -0.00002 -0.00002 0.93781 D31 3.06601 -0.00000 -0.00000 -0.00001 -0.00002 3.06599 D32 -1.10169 -0.00000 0.00000 -0.00002 -0.00002 -1.10171 D33 3.06020 -0.00000 -0.00000 -0.00001 -0.00001 3.06019 D34 -1.09480 0.00000 -0.00000 -0.00000 -0.00001 -1.09481 D35 1.02069 -0.00000 -0.00000 -0.00001 -0.00001 1.02067 D36 -1.11779 -0.00000 -0.00000 -0.00001 -0.00001 -1.11781 D37 1.01038 0.00000 -0.00000 -0.00001 -0.00001 1.01037 D38 3.12587 0.00000 -0.00000 -0.00002 -0.00002 3.12586 D39 -1.00423 -0.00000 0.00000 -0.00001 -0.00001 -1.00424 D40 1.11887 0.00000 0.00000 -0.00001 -0.00000 1.11887 D41 -3.09977 -0.00000 0.00000 -0.00001 -0.00001 -3.09978 D42 -3.12191 -0.00000 0.00000 -0.00001 -0.00000 -3.12191 D43 -0.99880 0.00000 0.00000 -0.00000 0.00000 -0.99880 D44 1.06573 -0.00000 0.00000 -0.00001 -0.00001 1.06573 D45 1.05736 0.00000 0.00000 -0.00000 0.00000 1.05736 D46 -3.10272 0.00000 0.00000 0.00000 0.00001 -3.10272 D47 -1.03819 0.00000 0.00000 -0.00000 0.00000 -1.03819 D48 -0.02451 0.00000 -0.00000 0.00001 0.00001 -0.02450 D49 -3.13253 0.00000 -0.00000 0.00001 0.00000 -3.13252 D50 2.04490 -0.00000 -0.00000 0.00001 0.00001 2.04490 D51 -1.06312 -0.00000 -0.00000 0.00000 0.00000 -1.06312 D52 -2.12568 -0.00000 -0.00000 0.00000 0.00000 -2.12567 D53 1.04949 -0.00000 0.00000 -0.00000 -0.00000 1.04949 D54 1.01217 -0.00000 0.00000 -0.00001 -0.00001 1.01217 D55 3.10667 -0.00000 0.00001 -0.00001 -0.00001 3.10666 D56 -1.08205 -0.00000 0.00000 -0.00001 -0.00001 -1.08206 D57 -1.12080 0.00000 0.00001 -0.00001 -0.00000 -1.12080 D58 0.97370 0.00000 0.00001 -0.00001 -0.00000 0.97369 D59 3.06816 0.00000 0.00001 -0.00001 -0.00000 3.06816 D60 3.09381 0.00000 0.00001 -0.00001 -0.00000 3.09381 D61 -1.09488 0.00000 0.00001 -0.00001 -0.00000 -1.09488 D62 0.99959 -0.00000 0.00001 -0.00001 -0.00001 0.99958 D63 2.35113 -0.00000 -0.00000 0.00001 0.00000 2.35113 D64 -0.81212 -0.00000 -0.00000 0.00001 0.00000 -0.81212 D65 -1.79336 0.00000 -0.00000 0.00001 0.00000 -1.79336 D66 1.32657 0.00000 -0.00000 0.00001 0.00000 1.32657 D67 0.28810 0.00000 -0.00000 0.00001 0.00000 0.28810 D68 -2.87516 0.00000 -0.00000 0.00001 0.00000 -2.87515 D69 -0.01254 0.00000 0.00000 0.00000 0.00000 -0.01254 D70 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D71 3.10390 0.00000 -0.00000 0.00000 0.00000 3.10390 D72 -0.02313 -0.00000 -0.00000 0.00000 0.00000 -0.02313 D73 2.85805 0.00000 -0.00001 0.00005 0.00004 2.85808 D74 -0.28515 0.00000 -0.00001 0.00005 0.00004 -0.28511 D75 -0.29880 0.00000 -0.00001 0.00005 0.00004 -0.29876 D76 2.84119 0.00000 -0.00001 0.00005 0.00004 2.84123 D77 3.12801 0.00000 0.00000 0.00000 0.00000 3.12801 D78 -0.03282 0.00000 -0.00000 0.00001 0.00001 -0.03281 D79 -0.01199 0.00000 -0.00000 0.00000 0.00000 -0.01199 D80 3.11037 0.00000 -0.00000 0.00001 0.00000 3.11038 D81 -3.13144 -0.00000 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-0.00000 0.00000 3.13820 D100 0.00401 0.00000 -0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02513 0.00000 0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 -0.00000 0.00001 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 0.00000 0.00000 -0.02117 D106 3.10763 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D108 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00623 -0.00000 -0.00000 -0.00000 -0.00000 0.00623 D112 -3.13322 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00147 D123 -0.01008 0.00000 -0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.058991D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962860 7.941700 6.658605 2 9 0 -2.021694 10.798207 2.891773 3 9 0 2.340173 9.548751 -0.065735 4 8 0 1.107791 8.410828 4.429580 5 7 0 1.137097 11.162283 5.060794 6 7 0 2.176225 10.890454 5.875300 7 7 0 2.718719 12.534319 4.423074 8 7 0 -0.480992 7.355505 6.489418 9 7 0 3.709314 4.232271 12.047993 10 6 0 3.097550 11.737455 5.457423 11 6 0 1.479955 12.138137 4.199634 12 6 0 -0.086331 10.389876 5.134536 13 6 0 -0.045574 9.171315 4.177174 14 6 0 -1.328642 8.303234 4.362005 15 6 0 -1.298300 7.074210 3.443601 16 6 0 -1.460450 7.856829 5.794846 17 6 0 -2.194781 7.253683 8.031973 18 6 0 -0.875195 7.013578 7.768237 19 6 0 2.936683 4.705228 11.327115 20 6 0 0.108127 6.427769 8.697541 21 6 0 -0.141834 6.380023 10.075019 22 6 0 0.780168 5.813355 10.940733 23 6 0 1.975525 5.291948 10.432124 24 6 0 2.241538 5.342630 9.059751 25 6 0 1.310127 5.908371 8.201725 26 6 0 0.055305 9.666599 2.739414 27 6 0 1.169661 9.361770 1.958937 28 6 0 1.256997 9.855256 0.666163 29 6 0 0.273924 10.652369 0.102185 30 6 0 -0.842604 10.962881 0.872019 31 6 0 -0.929576 10.468166 2.162352 32 1 0 4.073998 11.786742 5.917632 33 1 0 0.802403 12.521212 3.448698 34 1 0 0.991277 7.991018 5.300437 35 1 0 -2.195749 8.921219 4.114649 36 1 0 -2.751471 7.047872 8.934016 37 1 0 -1.055063 6.804035 10.478677 38 1 0 0.586029 5.779429 12.006712 39 1 0 3.170474 4.938000 8.674121 40 1 0 1.505496 5.945607 7.136321 41 1 0 1.963389 8.748357 2.365265 42 1 0 0.385689 11.017511 -0.911562 43 1 0 -1.644742 11.582258 0.488364 44 1 0 -0.932494 11.037358 4.898118 45 1 0 -0.174745 10.048388 6.167507 46 1 0 -0.407954 6.477776 3.652726 47 1 0 -2.183983 6.456644 3.607641 48 1 0 -1.277957 7.380582 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820213 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664636 4.225886 4.798071 0.000000 5 N 5.452962 3.849048 5.507465 2.823083 0.000000 6 N 5.976530 5.150968 6.092860 3.062712 1.347997 7 N 7.640031 5.275460 5.404287 4.426998 2.188766 8 N 2.555762 5.212391 7.465878 2.807289 4.376155 9 N 9.344692 12.640899 13.299696 9.070197 10.171642 10 C 7.251149 5.802707 5.989100 4.010244 2.081229 11 C 6.587505 3.970826 5.063424 3.752894 1.345898 12 C 4.073177 2.990376 5.799847 2.416511 1.448732 13 C 4.022438 2.864278 4.882266 1.404386 2.478598 14 C 2.841786 2.977716 5.883569 2.439743 3.839575 15 C 3.722842 3.833533 5.628257 2.923692 5.025815 16 C 1.735085 4.170676 7.187054 2.960866 4.267565 17 C 1.717397 6.246220 9.560649 5.022270 5.933503 18 C 2.539889 6.278358 8.839503 4.126885 5.347085 19 C 8.189893 11.526704 12.394054 8.040666 9.175993 20 C 3.984997 7.572570 9.566481 4.811169 6.058079 21 C 4.697755 8.640211 10.910366 6.128354 7.046142 22 C 6.072621 9.873446 11.727281 7.017786 7.956890 23 C 6.756350 10.156453 11.333948 6.819891 8.000936 24 C 6.293363 9.272671 10.048666 5.669013 7.147013 25 C 4.977355 7.950291 9.091989 4.531260 6.123641 26 C 5.238765 2.370164 3.619857 2.354007 2.965831 27 C 6.417259 3.621917 2.346136 2.648055 3.586702 28 C 7.574843 4.073367 1.342717 4.033849 4.586445 29 C 7.798150 3.615651 2.348522 4.944309 5.058941 30 C 6.863497 2.344520 3.606829 4.793042 4.637329 31 C 5.543786 1.354143 4.062137 3.677476 3.626831 32 H 8.052997 6.876808 6.619322 4.733865 3.122420 33 H 6.741857 3.354763 4.852988 4.236821 2.134845 34 H 4.181178 4.770741 5.748204 0.973760 3.183648 35 H 2.831895 2.246955 6.200322 3.357537 4.126187 36 H 2.453794 7.148866 10.638362 6.086173 6.859386 37 H 4.418927 8.628378 11.412524 6.622031 7.290633 38 H 6.772907 10.727090 12.768272 8.037999 8.804803 39 H 7.120555 9.733252 9.916325 5.859294 7.478799 40 H 4.917194 7.348808 8.096230 3.682652 5.626476 41 H 6.584178 4.512204 2.586959 2.259949 3.711560 42 H 8.830676 4.506545 2.587023 5.986988 6.021181 43 H 7.284433 2.556013 4.507962 5.759131 5.368624 44 H 4.099366 2.295424 6.129121 3.358713 2.079730 45 H 3.528866 3.834564 6.740011 2.710515 2.046095 46 H 4.207841 4.674327 5.550679 2.576369 5.129761 47 H 3.481440 4.403178 6.597181 3.915379 5.940056 48 H 4.618360 3.532670 4.883510 3.300206 5.219045 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464729 6.428689 0.000000 9 N 9.207817 11.315682 7.629614 0.000000 10 C 1.319421 1.359552 5.750866 10.006880 0.000000 11 C 2.202127 1.319630 5.653494 11.360875 2.087868 12 C 2.432791 3.601821 3.346472 10.005944 3.472366 13 C 3.282600 4.360227 2.972074 10.022132 4.254802 14 C 4.611709 5.855505 2.478425 10.051276 5.708326 15 C 5.705191 6.848985 3.166089 10.353181 6.717502 16 C 4.736535 6.420757 1.301190 8.886266 5.995706 17 C 6.081368 8.065466 2.308011 7.753430 7.398736 18 C 5.284368 7.388161 1.381191 6.860736 6.590720 19 C 8.279952 10.440688 6.489051 1.157718 9.161408 20 C 5.670770 7.897861 2.466487 5.386491 6.901289 21 C 6.584453 8.831908 3.731371 4.830818 7.779324 22 C 7.306471 9.560816 4.876777 3.507955 8.398328 23 C 7.221371 9.439966 5.083077 2.596146 8.218951 24 C 6.397136 8.570115 4.250934 3.509537 7.389406 25 C 5.566286 7.756644 2.869547 4.833134 6.686128 26 C 3.978682 4.260552 4.437488 11.381271 4.575071 27 C 4.322956 4.305417 5.222549 11.599597 4.647585 28 C 5.389965 4.840288 6.571123 12.929728 5.466853 29 C 6.083115 5.309316 7.227445 13.990064 6.150516 30 C 5.843920 5.269006 6.685738 13.817505 6.095138 31 C 4.859044 4.763392 5.349149 12.575038 5.355962 32 H 2.099206 2.151594 6.380496 9.735725 1.080589 33 H 3.230349 2.149848 6.130058 12.292459 3.149119 34 H 3.184541 4.939170 1.996279 8.188126 4.300793 35 H 5.108026 6.107504 3.321352 10.945042 6.144366 36 H 6.957253 8.965081 3.350488 7.704947 8.263773 37 H 6.952059 9.151388 4.067906 5.637022 8.172871 38 H 8.139135 10.377305 5.836358 3.485730 9.203206 39 H 6.652341 8.716624 4.893920 3.488755 7.522304 40 H 5.146995 7.228052 2.520402 5.649501 6.236893 41 H 4.117551 4.374770 4.992362 10.825826 4.447749 42 H 7.020233 6.016816 8.302767 15.001201 6.959632 43 H 6.640592 5.952155 7.431851 14.707591 6.870587 44 H 3.261993 3.974659 4.036351 10.907626 4.128464 45 H 2.514264 4.194643 2.729291 9.137464 3.750345 46 H 5.575800 6.859390 2.970281 9.616377 6.573410 47 H 6.619091 7.851086 3.465945 10.531777 7.694365 48 H 6.029987 6.829798 4.171009 11.311878 6.892300 11 12 13 14 15 11 C 0.000000 12 C 2.526600 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756160 2.548375 1.560124 0.000000 15 C 5.825259 3.914304 2.550549 1.534564 0.000000 16 C 5.433257 2.956441 2.519248 1.506547 2.483371 17 C 7.214457 4.761975 4.812055 3.914131 4.678572 18 C 6.674037 4.354088 4.270812 3.670320 4.345707 19 C 10.400537 8.933190 8.942116 8.924764 9.257265 20 C 7.397390 5.332083 5.290027 4.937464 5.477208 21 C 8.384881 6.363205 6.525730 6.143760 6.767201 22 C 9.270112 7.443607 7.596280 7.343449 7.881419 23 C 9.271452 7.635742 7.632740 7.538681 7.920469 24 C 8.389259 6.804483 6.612811 6.601529 6.860755 25 C 7.406454 5.607284 5.355533 5.238504 5.550028 26 C 3.204742 2.505953 1.524020 2.531180 3.008090 27 C 3.581231 3.566363 2.536463 3.624465 3.678042 28 C 4.212680 4.696457 3.806792 4.770067 4.688062 29 C 4.522289 5.052053 4.347544 5.121789 5.142002 30 C 4.224751 4.366845 3.843048 4.414742 4.684278 31 C 3.570036 3.090480 2.553976 3.112018 3.646436 32 H 3.131143 4.457893 5.180785 6.613873 7.562432 33 H 1.081539 2.859107 3.531509 4.813192 5.838049 34 H 4.318468 2.635011 1.931290 2.521935 3.087157 35 H 4.885343 2.765278 2.165573 1.093144 2.160362 36 H 8.138190 5.719092 5.870130 4.950118 5.679529 37 H 8.620054 6.508190 6.806763 6.303659 7.044462 38 H 10.108548 8.302716 8.556019 8.275089 8.863070 39 H 8.644122 7.270378 6.963221 7.082456 7.203587 40 H 6.853627 5.127629 4.644088 4.613845 4.771917 41 H 3.884485 3.816386 2.738219 3.875896 3.821544 42 H 5.345797 6.096887 5.430439 6.173875 6.111702 43 H 4.883262 5.043543 4.687996 5.084979 5.401477 44 H 2.742171 1.091383 2.188265 2.814211 4.237449 45 H 3.313247 1.091540 2.178845 2.763490 4.186618 46 H 5.991911 4.195680 2.767945 2.164033 1.091871 47 H 6.786328 4.711886 3.502370 2.170385 1.092122 48 H 5.787564 4.240171 2.810773 2.172937 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737789 6.609426 5.703026 0.000000 20 C 3.595593 2.535448 1.474347 4.228775 0.000000 21 C 4.715887 3.025213 2.502090 3.721552 1.400788 22 C 5.972965 4.402925 3.774320 2.455156 2.420961 23 C 6.315765 5.196208 4.264611 1.438428 2.790348 24 C 5.539451 4.938560 3.764851 2.455697 2.420778 25 C 4.155196 3.758065 2.486971 3.723077 1.400147 26 C 3.861145 6.236684 5.761373 10.327931 6.781747 27 C 4.888408 7.255706 6.591162 10.609831 7.425901 28 C 6.138535 8.540381 7.941085 11.958262 8.807417 29 C 6.574914 8.973690 8.563273 12.979131 9.578877 30 C 5.853504 8.176275 7.947067 12.757361 9.094499 31 C 4.505099 6.810734 6.585065 11.495751 7.753085 32 H 6.788918 8.019766 7.120558 8.983531 7.223200 33 H 5.690465 7.598446 7.197694 11.301072 8.072325 34 H 2.504679 4.260976 3.244865 7.134555 3.842398 35 H 2.120531 4.257476 4.328009 9.804902 5.703335 36 H 3.489346 1.079789 2.209214 6.600758 2.935600 37 H 4.817778 2.736330 2.724471 4.588995 2.160331 38 H 6.862284 5.069997 4.650050 2.672327 3.405781 39 H 6.185082 5.878835 4.636387 2.673429 3.405573 40 H 3.774806 4.025581 2.684692 4.598869 2.150007 41 H 4.927426 7.185820 6.345008 9.879725 6.994630 42 H 7.640291 10.040520 9.641589 14.004918 10.652589 43 H 6.486257 8.714651 8.629113 13.629436 9.850477 44 H 3.346435 5.072535 4.942841 9.818269 6.063565 45 H 2.568043 3.920096 3.501862 8.053068 4.426056 46 H 2.756486 4.792973 4.176462 8.557148 5.071391 47 H 2.695901 4.495565 4.397006 9.427564 5.582265 48 H 3.437557 5.712126 5.400464 10.232177 6.522799 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428019 1.398835 0.000000 25 C 2.416583 2.791424 2.407781 1.387010 0.000000 26 C 8.040619 9.090355 9.055529 7.963855 6.748015 27 C 8.745377 9.665175 9.434393 8.229458 7.135692 28 C 10.127218 11.051295 10.803427 9.580471 8.506787 29 C 10.857404 11.880508 11.761684 10.597303 9.443611 30 C 10.304799 11.424973 11.467211 10.398947 9.160072 31 C 8.941127 10.082185 10.179488 9.159760 7.891897 32 H 8.018086 8.471257 8.183310 7.399824 6.885587 33 H 9.083717 10.056164 10.119620 9.224265 8.159579 34 H 5.164870 6.049770 5.881151 4.765454 3.585604 35 H 6.797224 8.069097 8.395333 7.546512 6.170300 36 H 2.925426 4.245401 5.260427 5.277670 4.281505 37 H 1.084764 2.136122 3.387187 3.875130 3.403064 38 H 2.149868 1.084044 2.155844 3.408237 3.875418 39 H 3.874704 3.408421 2.154937 1.084139 2.150737 40 H 3.396816 3.875196 3.392715 2.145909 1.083809 41 H 8.335543 9.140728 8.776168 7.516149 6.523538 42 H 11.936899 12.950512 12.805814 11.622200 10.488561 43 H 11.010265 12.182465 12.310674 11.291803 10.020987 44 H 7.008296 8.169248 8.490673 7.734572 6.499975 45 H 5.359723 6.452213 6.740500 6.028902 4.845888 46 H 6.428548 7.414050 7.283365 6.127340 4.895858 47 H 6.782568 7.935632 8.076608 7.109977 5.797846 48 H 7.827482 8.928379 8.918382 7.807340 6.525318 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432184 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719438 2.393038 1.384654 32 H 5.544905 5.476033 6.264508 7.038948 7.092950 33 H 3.034808 3.512313 3.880268 3.869239 3.431285 34 H 3.200383 3.616131 5.002248 5.883809 5.639678 35 H 2.741187 4.020841 4.968494 5.019565 4.063746 36 H 7.287579 8.329533 9.607633 10.007330 9.163343 37 H 8.326066 9.169372 10.532853 11.146635 10.470387 38 H 10.063527 10.683238 12.069408 12.867040 12.364892 39 H 8.202723 8.286537 9.590004 10.701500 10.643156 40 H 5.939833 6.211945 7.563732 8.552745 8.362301 41 H 2.150335 1.082305 2.147361 3.406037 3.873951 42 H 3.906884 3.405269 2.144582 1.083284 2.166299 43 H 3.409859 3.874792 3.381456 2.166820 1.083626 44 H 2.741301 3.983144 4.909244 4.960306 4.027790 45 H 3.456950 4.471122 5.687879 6.111810 5.415212 46 H 3.349229 3.698001 4.806141 5.522547 5.295037 47 H 4.008995 4.733382 5.660671 5.994468 5.439586 48 H 2.668679 3.179053 3.942084 4.286193 3.916999 31 32 33 34 35 31 C 0.000000 32 H 6.393475 0.000000 33 H 2.978160 4.163943 0.000000 34 H 4.435484 4.928653 4.897680 0.000000 35 H 2.794226 7.125426 4.732056 3.525408 0.000000 36 H 7.802124 8.839824 8.525033 5.300999 5.200438 37 H 9.088612 8.481613 9.249697 5.693031 6.803270 38 H 11.008757 9.237458 10.896700 7.073152 8.938332 39 H 9.476090 7.437731 9.508833 5.044954 8.090189 40 H 7.150069 6.496249 7.571756 2.796175 5.628852 41 H 3.371671 5.128915 4.093428 3.183363 4.515380 42 H 3.388311 7.799567 4.631051 6.936522 6.026696 43 H 2.134221 7.888140 3.953951 6.557564 4.531521 44 H 2.794352 5.163908 2.704165 3.625320 2.586055 45 H 4.097224 4.597405 3.802841 2.518767 3.093410 46 H 4.291447 7.307723 6.166824 2.638693 3.062678 47 H 4.444627 8.538638 6.761860 3.911795 2.516213 48 H 3.115898 7.775876 5.644781 3.736533 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307214 0.000000 38 H 4.710554 2.465338 0.000000 39 H 6.291942 4.959201 4.300409 0.000000 40 H 4.750628 4.297058 4.959208 2.480374 0.000000 41 H 8.262569 8.872367 10.181805 7.468436 5.552301 42 H 11.069563 12.229746 13.941286 11.687635 9.578445 43 H 9.649587 11.089882 13.088984 11.590474 9.267748 44 H 5.959291 7.005618 8.971279 8.264061 6.072831 45 H 4.826612 5.466898 7.273177 6.602247 4.538129 46 H 5.805955 6.864314 8.441847 6.355350 4.009979 47 H 5.389050 6.971820 8.869948 7.526335 5.130789 48 H 6.710910 8.106944 9.920521 8.073284 5.681877 41 42 43 44 45 41 H 0.000000 42 H 4.286700 0.000000 43 H 4.957052 2.530096 0.000000 44 H 4.476718 5.957380 4.500015 0.000000 45 H 4.551784 7.167043 6.063523 1.778649 0.000000 46 H 3.526523 6.486277 6.131767 4.755621 4.373532 47 H 4.898586 6.915773 6.024333 4.920823 4.846708 48 H 3.518243 5.189463 4.628730 4.444692 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773200 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722632 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457188280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000017 -0.000005 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2963 943. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2397 624. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000135 -0.000003656 -0.000002101 2 9 -0.000000972 -0.000001590 -0.000000927 3 9 0.000001972 0.000003681 0.000001051 4 8 0.000000379 0.000001491 -0.000000712 5 7 -0.000000632 0.000000248 0.000000249 6 7 -0.000003046 0.000001223 0.000001021 7 7 -0.000002546 0.000001605 0.000000300 8 7 0.000000219 -0.000000993 -0.000000743 9 7 0.000001325 0.000001315 0.000000420 10 6 -0.000004375 0.000003668 0.000003966 11 6 -0.000003325 0.000003472 0.000003533 12 6 -0.000003100 -0.000000711 0.000000851 13 6 0.000000468 0.000000983 -0.000000806 14 6 -0.000000867 -0.000002542 -0.000000885 15 6 0.000003324 -0.000000724 -0.000001189 16 6 0.000001089 -0.000001175 -0.000001582 17 6 0.000000216 -0.000003111 -0.000002138 18 6 0.000000567 -0.000002432 -0.000000243 19 6 0.000000951 0.000000528 -0.000000141 20 6 0.000001004 -0.000001477 -0.000000955 21 6 -0.000000052 -0.000001851 -0.000001133 22 6 0.000000878 -0.000001627 -0.000000441 23 6 0.000000421 0.000000453 -0.000000688 24 6 0.000002149 0.000000218 0.000000824 25 6 0.000000462 0.000000488 -0.000000255 26 6 0.000000078 0.000000247 0.000001150 27 6 0.000000620 0.000002312 0.000000442 28 6 0.000000788 0.000002373 0.000001734 29 6 0.000000179 0.000001482 0.000000713 30 6 -0.000000405 0.000000430 -0.000000060 31 6 -0.000000333 -0.000000068 0.000000944 32 1 -0.000003472 0.000003602 0.000002553 33 1 -0.000003217 0.000000694 0.000001619 34 1 0.000000805 0.000000483 0.000000560 35 1 0.000000223 -0.000002378 -0.000000902 36 1 -0.000000149 -0.000004136 -0.000001991 37 1 -0.000000618 -0.000003015 -0.000001276 38 1 -0.000000260 -0.000001802 -0.000000904 39 1 0.000001821 0.000001863 0.000000225 40 1 0.000001699 0.000000615 -0.000000283 41 1 0.000001463 0.000002422 0.000000804 42 1 0.000000440 0.000002115 0.000000780 43 1 -0.000000542 -0.000000392 -0.000000105 44 1 -0.000001829 -0.000000999 0.000000298 45 1 -0.000001470 -0.000000544 0.000000202 46 1 0.000002617 -0.000000329 -0.000001068 47 1 0.000002699 -0.000001959 -0.000001860 48 1 0.000002487 -0.000000500 -0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004375 RMS 0.000001677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001280 RMS 0.000000314 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= -1.56D-10 DEPred=-2.06D-10 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.32D-04 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00273 0.00325 0.00459 0.00726 Eigenvalues --- 0.00983 0.01109 0.01251 0.01353 0.01625 Eigenvalues --- 0.01709 0.01794 0.01866 0.02092 0.02100 Eigenvalues --- 0.02150 0.02157 0.02183 0.02187 0.02201 Eigenvalues --- 0.02206 0.02210 0.02216 0.02223 0.02233 Eigenvalues --- 0.02244 0.02266 0.02266 0.02290 0.02371 Eigenvalues --- 0.02455 0.02489 0.02837 0.03613 0.04545 Eigenvalues --- 0.04671 0.04987 0.05384 0.05547 0.05578 Eigenvalues --- 0.05668 0.05878 0.06636 0.06663 0.06893 Eigenvalues --- 0.07346 0.08402 0.08424 0.09509 0.12659 Eigenvalues --- 0.15001 0.15625 0.15653 0.15974 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16006 Eigenvalues --- 0.16021 0.16055 0.16184 0.16731 0.17151 Eigenvalues --- 0.18949 0.19099 0.20674 0.22005 0.22077 Eigenvalues --- 0.22790 0.22903 0.23292 0.23545 0.23957 Eigenvalues --- 0.24410 0.24705 0.24831 0.24907 0.24993 Eigenvalues --- 0.25011 0.25134 0.25405 0.25957 0.26147 Eigenvalues --- 0.28646 0.29240 0.29395 0.30608 0.31798 Eigenvalues --- 0.33158 0.33282 0.34281 0.34566 0.34603 Eigenvalues --- 0.34658 0.34769 0.34933 0.35326 0.35390 Eigenvalues --- 0.35486 0.35494 0.35546 0.35567 0.35593 Eigenvalues --- 0.35663 0.35800 0.35983 0.36154 0.36506 Eigenvalues --- 0.38129 0.39876 0.40384 0.41993 0.42533 Eigenvalues --- 0.43137 0.43473 0.45804 0.45933 0.46584 Eigenvalues --- 0.46783 0.46930 0.47328 0.47674 0.47701 Eigenvalues --- 0.48027 0.48913 0.49958 0.51378 0.52453 Eigenvalues --- 0.53464 0.53776 0.54553 0.55988 0.60084 Eigenvalues --- 0.64956 0.68258 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.11253287D-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= 1.57658387D-03 Quartic linear search produced a step of -0.22810. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 -0.00000 0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54735 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00001 0.00001 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89991 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04051 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00001 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78690 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 -0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00001 -0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94493 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 -0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 0.00000 1.91840 A20 1.90477 -0.00000 0.00000 0.00000 0.00000 1.90477 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93138 0.00000 -0.00000 0.00000 -0.00000 1.93138 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00001 -0.00001 1.92783 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 -0.00000 0.00001 0.00001 1.91094 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.082462D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962844 7.941739 6.658611 2 9 0 -2.021711 10.798189 2.891763 3 9 0 2.340187 9.548788 -0.065724 4 8 0 1.107796 8.410834 4.429570 5 7 0 1.137086 11.162280 5.060793 6 7 0 2.176215 10.890456 5.875297 7 7 0 2.718699 12.534331 4.423077 8 7 0 -0.480989 7.355488 6.489410 9 7 0 3.709300 4.232246 12.047994 10 6 0 3.097532 11.737468 5.457427 11 6 0 1.479934 12.138148 4.199643 12 6 0 -0.086340 10.389869 5.134536 13 6 0 -0.045576 9.171311 4.177169 14 6 0 -1.328637 8.303215 4.361995 15 6 0 -1.298275 7.074186 3.443599 16 6 0 -1.460444 7.856824 5.794840 17 6 0 -2.194765 7.253728 8.031982 18 6 0 -0.875188 7.013588 7.768238 19 6 0 2.936672 4.705206 11.327115 20 6 0 0.108129 6.427769 8.697541 21 6 0 -0.141813 6.380061 10.075024 22 6 0 0.780185 5.813386 10.940738 23 6 0 1.975519 5.291932 10.432123 24 6 0 2.241514 5.342574 9.059746 25 6 0 1.310107 5.908325 8.201721 26 6 0 0.055302 9.666602 2.739412 27 6 0 1.169665 9.361789 1.958940 28 6 0 1.257004 9.855278 0.666169 29 6 0 0.273924 10.652382 0.102187 30 6 0 -0.842611 10.962880 0.872016 31 6 0 -0.929584 10.468162 2.162349 32 1 0 4.073982 11.786757 5.917633 33 1 0 0.802377 12.521220 3.448711 34 1 0 0.991292 7.991020 5.300427 35 1 0 -2.195751 8.921186 4.114633 36 1 0 -2.751452 7.047942 8.934033 37 1 0 -1.055025 6.804108 10.478685 38 1 0 0.586060 5.779490 12.006720 39 1 0 3.170432 4.937908 8.674111 40 1 0 1.505461 5.945531 7.136312 41 1 0 1.963398 8.748381 2.365270 42 1 0 0.385689 11.017526 -0.911559 43 1 0 -1.644753 11.582250 0.488357 44 1 0 -0.932506 11.037348 4.898125 45 1 0 -0.174746 10.048375 6.167506 46 1 0 -0.407934 6.477753 3.652741 47 1 0 -2.183961 6.456622 3.607625 48 1 0 -1.277914 7.380557 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820185 0.000000 3 F 8.713290 5.416076 0.000000 4 O 4.664631 4.225887 4.798061 0.000000 5 N 5.452920 3.849058 5.507448 2.823076 0.000000 6 N 5.976490 5.150977 6.092839 3.062706 1.347996 7 N 7.639989 5.275471 5.404265 4.426995 2.188767 8 N 2.555762 5.212396 7.465881 2.807300 4.376160 9 N 9.344693 12.640912 13.299709 9.070216 10.171659 10 C 7.251108 5.802717 5.989081 4.010242 2.081228 11 C 6.587461 3.970838 5.063415 3.752895 1.345898 12 C 4.073134 2.990387 5.799840 2.416509 1.448734 13 C 4.022419 2.864281 4.882263 1.404386 2.478597 14 C 2.841784 2.977722 5.883572 2.439745 3.839579 15 C 3.722867 3.833546 5.628268 2.923686 5.025814 16 C 1.735084 4.170672 7.187054 2.960868 4.267556 17 C 1.717397 6.246199 9.560645 5.022268 5.933463 18 C 2.539890 6.278354 8.839504 4.126890 5.347070 19 C 8.189894 11.526715 12.394065 8.040684 9.176008 20 C 3.984999 7.572572 9.566486 4.811181 6.058076 21 C 4.697758 8.640203 10.910359 6.128353 7.046114 22 C 6.072624 9.873443 11.727277 7.017790 7.956872 23 C 6.756352 10.156463 11.333957 6.819907 8.000946 24 C 6.293365 9.272692 10.048690 5.669044 7.147053 25 C 4.977355 7.950310 9.092012 4.531292 6.123677 26 C 5.238747 2.370164 3.619858 2.354003 2.965825 27 C 6.417248 3.621917 2.346136 2.648047 3.586687 28 C 7.574834 4.073367 1.342717 4.033841 4.586431 29 C 7.798137 3.615650 2.348522 4.944302 5.058934 30 C 6.863480 2.344520 3.606829 4.793038 4.637328 31 C 5.543765 1.354143 4.062137 3.677473 3.626831 32 H 8.052957 6.876818 6.619298 4.733862 3.122419 33 H 6.741809 3.354772 4.852985 4.236819 2.134843 34 H 4.181182 4.770748 5.748194 0.973760 3.183641 35 H 2.831885 2.246962 6.200323 3.357539 4.126200 36 H 2.453794 7.148839 10.638357 6.086169 6.859337 37 H 4.418930 8.628357 11.412506 6.622021 7.290582 38 H 6.772910 10.727080 12.768260 8.037996 8.804770 39 H 7.120555 9.733282 9.916362 5.859335 7.478862 40 H 4.917194 7.348838 8.096268 3.682704 5.626540 41 H 6.584171 4.512205 2.586958 2.259940 3.711542 42 H 8.830663 4.506544 2.587023 5.986981 6.021174 43 H 7.284415 2.556014 4.507962 5.759128 5.368628 44 H 4.099314 2.295442 6.129121 3.358713 2.079731 45 H 3.528823 3.834578 6.740002 2.710512 2.046094 46 H 4.207859 4.674348 5.550712 2.576373 5.129765 47 H 3.481487 4.403179 6.597189 3.915380 5.940057 48 H 4.618384 3.532688 4.883510 3.300183 5.219037 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464735 6.428697 0.000000 9 N 9.207839 11.315709 7.629615 0.000000 10 C 1.319421 1.359553 5.750874 10.006908 0.000000 11 C 2.202126 1.319629 5.653502 11.360897 2.087867 12 C 2.432790 3.601823 3.346475 10.005954 3.472366 13 C 3.282599 4.360228 2.972079 10.022143 4.254804 14 C 4.611712 5.855510 2.478424 10.051278 5.708331 15 C 5.705185 6.848988 3.166078 10.353166 6.717501 16 C 4.736526 6.420750 1.301190 8.886268 5.995698 17 C 6.081328 8.065426 2.308010 7.753431 7.398694 18 C 5.284353 7.388148 1.381191 6.860737 6.590706 19 C 8.279972 10.440711 6.489052 1.157718 9.161432 20 C 5.670768 7.897861 2.466489 5.386491 6.901288 21 C 6.584423 8.831878 3.731371 4.830817 7.779292 22 C 7.306451 9.560797 4.876778 3.507953 8.398307 23 C 7.221385 9.439983 5.083078 2.596146 8.218969 24 C 6.397184 8.570167 4.250938 3.509538 7.389461 25 C 5.566329 7.756690 2.869550 4.833134 6.686176 26 C 3.978676 4.260549 4.437492 11.381284 4.575069 27 C 4.322941 4.305404 5.222553 11.599611 4.647573 28 C 5.389949 4.840272 6.571127 12.929741 5.466839 29 C 6.083107 5.309308 7.227448 13.990077 6.150510 30 C 5.843918 5.269006 6.685743 13.817518 6.095138 31 C 4.859044 4.763394 5.349153 12.575050 5.355964 32 H 2.099206 2.151594 6.380504 9.735756 1.080589 33 H 3.230347 2.149849 6.130062 12.292476 3.149118 34 H 3.184532 4.939165 1.996295 8.188139 4.300787 35 H 5.108038 6.107518 3.321353 10.945045 6.144379 36 H 6.957203 8.965028 3.350488 7.704948 8.263720 37 H 6.952002 9.151330 4.067905 5.637020 8.172810 38 H 8.139098 10.377267 5.836358 3.485727 9.203165 39 H 6.652417 8.716708 4.893923 3.488757 7.522393 40 H 5.147072 7.228131 2.520406 5.649502 6.236977 41 H 4.117532 4.374754 4.992365 10.825840 4.447734 42 H 7.020224 6.016808 8.302770 15.001214 6.959626 43 H 6.640594 5.952159 7.431856 14.707605 6.870591 44 H 3.261991 3.974660 4.036353 10.907630 4.128462 45 H 2.514260 4.194642 2.729294 9.137468 3.750340 46 H 5.575798 6.859401 2.970260 9.616350 6.573415 47 H 6.619090 7.851088 3.465943 10.531772 7.694367 48 H 6.029972 6.829792 4.170995 11.311856 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756169 2.548381 1.560127 0.000000 15 C 5.825268 3.914307 2.550551 1.534563 0.000000 16 C 5.433250 2.956430 2.519243 1.506546 2.483375 17 C 7.214416 4.761936 4.812039 3.914128 4.678588 18 C 6.674023 4.354072 4.270808 3.670319 4.345707 19 C 10.400556 8.933198 8.942127 8.924765 9.257249 20 C 7.397389 5.332078 5.290030 4.937464 5.477201 21 C 8.384852 6.363180 6.525721 6.143759 6.767201 22 C 9.270093 7.443591 7.596276 7.343448 7.881414 23 C 9.271466 7.635748 7.632749 7.538681 7.920455 24 C 8.389304 6.804510 6.612833 6.601532 6.860735 25 C 7.406495 5.607310 5.355556 5.238508 5.550009 26 C 3.204744 2.505951 1.524019 2.531183 3.008100 27 C 3.581227 3.566357 2.536460 3.624468 3.678052 28 C 4.212675 4.696452 3.806789 4.770071 4.688074 29 C 4.522290 5.052052 4.347542 5.121792 5.142015 30 C 4.224757 4.366848 3.843048 4.414747 4.684293 31 C 3.570042 3.090484 2.553976 3.112023 3.646451 32 H 3.131142 4.457893 5.180785 6.613877 7.562427 33 H 1.081539 2.859105 3.531510 4.813198 5.838059 34 H 4.318468 2.635011 1.931293 2.521942 3.087152 35 H 4.885359 2.765293 2.165577 1.093144 2.160361 36 H 8.138137 5.719045 5.870112 4.950115 5.679548 37 H 8.619998 6.508146 6.806743 6.303656 7.044469 38 H 10.108511 8.302688 8.556009 8.275087 8.863069 39 H 8.644195 7.270421 6.963254 7.082461 7.203560 40 H 6.853698 5.127677 4.644126 4.613851 4.771889 41 H 3.884480 3.816378 2.738216 3.875898 3.821548 42 H 5.345797 6.096887 5.430437 6.173878 6.111716 43 H 4.883271 5.043550 4.687997 5.084985 5.401494 44 H 2.742171 1.091383 2.188268 2.814221 4.237462 45 H 3.313246 1.091540 2.178845 2.763497 4.186619 46 H 5.991929 4.195687 2.767957 2.164035 1.091870 47 H 6.786336 4.711890 3.502372 2.170383 1.092122 48 H 5.787567 4.240171 2.810766 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737790 6.609427 5.703027 0.000000 20 C 3.595594 2.535449 1.474348 4.228775 0.000000 21 C 4.715888 3.025215 2.502091 3.721551 1.400788 22 C 5.972966 4.402928 3.774321 2.455155 2.420962 23 C 6.315766 5.196209 4.264611 1.438428 2.790348 24 C 5.539454 4.938561 3.764852 2.455697 2.420779 25 C 4.155198 3.758065 2.486971 3.723077 1.400147 26 C 3.861142 6.236670 5.761370 10.327942 6.781750 27 C 4.888406 7.255697 6.591161 10.609843 7.425906 28 C 6.138534 8.540373 7.941085 11.958273 8.807422 29 C 6.574911 8.973679 8.563271 12.979142 9.578880 30 C 5.853502 8.176260 7.947065 12.757373 9.094503 31 C 4.505096 6.810717 6.585061 11.495762 7.753088 32 H 6.788911 8.019726 7.120545 8.983559 7.223200 33 H 5.690454 7.598401 7.197676 11.301086 8.072319 34 H 2.504687 4.260980 3.244875 7.134567 3.842410 35 H 2.120528 4.257469 4.328007 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600759 2.935600 37 H 4.817778 2.736334 2.724472 4.588995 2.160331 38 H 6.862285 5.070001 4.650051 2.672326 3.405781 39 H 6.185085 5.878834 4.636388 2.673429 3.405574 40 H 3.774808 4.025578 2.684691 4.598869 2.150006 41 H 4.927425 7.185815 6.345009 9.879737 6.994636 42 H 7.640290 10.040510 9.641587 14.004929 10.652592 43 H 6.486256 8.714636 8.629111 13.629448 9.850480 44 H 3.346423 5.072488 4.942821 9.818272 6.063555 45 H 2.568034 3.920052 3.501842 8.053071 4.426046 46 H 2.756483 4.792979 4.176452 8.557121 5.071373 47 H 2.695914 4.495601 4.397021 9.427559 5.582272 48 H 3.437558 5.712139 5.400461 10.232156 6.522789 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790595 2.428019 1.398834 0.000000 25 C 2.416583 2.791423 2.407780 1.387011 0.000000 26 C 8.040610 9.090350 9.055538 7.963878 6.748037 27 C 8.745370 9.665172 9.434403 8.229482 7.135716 28 C 10.127210 11.051290 10.803437 9.580495 8.506809 29 C 10.857395 11.880503 11.761692 10.597326 9.443632 30 C 10.304790 11.424969 11.467220 10.398970 9.160092 31 C 8.941118 10.082181 10.179496 9.159782 7.891917 32 H 8.018054 8.471236 8.183331 7.399885 6.885639 33 H 9.083686 10.056142 10.119630 9.224304 8.159612 34 H 5.164872 6.049774 5.881163 4.765480 3.585634 35 H 6.797223 8.069097 8.395335 7.546517 6.170305 36 H 2.925430 4.245404 5.260427 5.277669 4.281503 37 H 1.084764 2.136122 3.387187 3.875131 3.403064 38 H 2.149868 1.084044 2.155844 3.408237 3.875417 39 H 3.874704 3.408422 2.154938 1.084139 2.150737 40 H 3.396816 3.875195 3.392715 2.145909 1.083809 41 H 8.335537 9.140724 8.776178 7.516174 6.523563 42 H 11.936890 12.950507 12.805823 11.622223 10.488582 43 H 11.010258 12.182462 12.310684 11.291825 10.021008 44 H 7.008267 8.169226 8.490674 7.734593 6.499995 45 H 5.359694 6.452191 6.740501 6.028924 4.845909 46 H 6.428537 7.414034 7.283339 6.127308 4.895827 47 H 6.782587 7.935645 8.076605 7.109962 5.797832 48 H 7.827478 8.928369 8.918363 7.807315 6.525296 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544901 5.476018 6.264491 7.038939 7.092948 33 H 3.034809 3.512310 3.880266 3.869242 3.431291 34 H 3.200382 3.616124 5.002240 5.883804 5.639678 35 H 2.741189 4.020842 4.968496 5.019567 4.063750 36 H 7.287563 8.329523 9.607623 10.007316 9.163325 37 H 8.326046 9.169353 10.532834 11.146615 10.470367 38 H 10.063515 10.683227 12.069396 12.867027 12.364880 39 H 8.202757 8.286574 9.590040 10.701534 10.643189 40 H 5.939870 6.211985 7.563770 8.552780 8.362334 41 H 2.150336 1.082305 2.147361 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381456 2.166819 1.083626 44 H 2.741304 3.983143 4.909246 4.960311 4.027801 45 H 3.456949 4.471114 5.687873 6.111809 5.415216 46 H 3.349256 3.698032 4.806174 5.522580 5.295068 47 H 4.008998 4.733388 5.660678 5.994472 5.439590 48 H 2.668681 3.179050 3.942088 4.286204 3.917016 31 32 33 34 35 31 C 0.000000 32 H 6.393475 0.000000 33 H 2.978164 4.163942 0.000000 34 H 4.435485 4.928644 4.897678 0.000000 35 H 2.794231 7.125437 4.732068 3.525416 0.000000 36 H 7.802103 8.839773 8.524977 5.301002 5.200429 37 H 9.088591 8.481550 9.249641 5.693025 6.803267 38 H 11.008745 9.237415 10.896662 7.073150 8.938331 39 H 9.476122 7.437829 9.508896 5.044987 8.090196 40 H 7.150101 6.496337 7.571817 2.796225 5.628858 41 H 3.371672 5.128896 4.093425 3.183353 4.515380 42 H 3.388311 7.799556 4.631055 6.936516 6.026697 43 H 2.134222 7.888142 3.953960 6.557566 4.531526 44 H 2.794361 5.163906 2.704163 3.625321 2.586076 45 H 4.097229 4.597400 3.802837 2.518765 3.093429 46 H 4.291475 7.307723 6.166844 2.638689 3.062679 47 H 4.444630 8.538637 6.761865 3.911801 2.516203 48 H 3.115914 7.775860 5.644788 3.736515 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307222 0.000000 38 H 4.710559 2.465338 0.000000 39 H 6.291940 4.959201 4.300409 0.000000 40 H 4.750623 4.297057 4.959207 2.480374 0.000000 41 H 8.262563 8.872350 10.181794 7.468475 5.552344 42 H 11.069550 12.229726 13.941273 11.687669 9.578479 43 H 9.649568 11.089863 13.088973 11.590506 9.267780 44 H 5.959234 7.005568 8.971245 8.264099 6.072871 45 H 4.826561 5.466849 7.273145 6.602284 4.538173 46 H 5.805965 6.864309 8.441833 6.355310 4.009938 47 H 5.389093 6.971851 8.869967 7.526307 5.130759 48 H 6.710929 8.106947 9.920515 8.073252 5.681847 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476716 5.957387 4.500030 0.000000 45 H 4.551773 7.167042 6.063532 1.778649 0.000000 46 H 3.526549 6.486310 6.131797 4.755635 4.373529 47 H 4.898591 6.915777 6.024337 4.920832 4.846713 48 H 3.518231 5.189474 4.628752 4.444706 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363033 0.0722630 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460117310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000002 0.000014 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3297 1946. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000003632 -0.000001722 2 9 -0.000000853 -0.000001636 -0.000000378 3 9 0.000001847 0.000003743 0.000001059 4 8 0.000000526 0.000000827 0.000000172 5 7 -0.000002103 0.000001048 0.000001132 6 7 -0.000002606 0.000001835 0.000001430 7 7 -0.000003259 0.000002689 0.000002546 8 7 0.000000323 -0.000000992 -0.000000564 9 7 0.000001003 0.000001429 0.000000054 10 6 -0.000003291 0.000002614 0.000002498 11 6 -0.000003410 0.000001396 0.000001848 12 6 -0.000002115 -0.000000803 0.000000527 13 6 -0.000000177 0.000000680 -0.000000331 14 6 0.000000920 -0.000001581 -0.000000910 15 6 0.000002659 -0.000000623 -0.000001020 16 6 0.000000916 -0.000002172 -0.000001134 17 6 0.000000074 -0.000003524 -0.000001688 18 6 0.000000386 -0.000002006 -0.000000771 19 6 0.000001385 0.000000457 0.000000338 20 6 0.000000821 -0.000001351 -0.000000907 21 6 0.000000019 -0.000001948 -0.000001162 22 6 0.000000464 -0.000001551 -0.000000810 23 6 0.000000671 0.000000212 -0.000000469 24 6 0.000001557 0.000000727 0.000000445 25 6 0.000000744 0.000000310 -0.000000331 26 6 -0.000000057 0.000000427 0.000000322 27 6 0.000001078 0.000001913 0.000000468 28 6 0.000000420 0.000002471 0.000001392 29 6 0.000000651 0.000001643 0.000000356 30 6 -0.000000184 0.000000237 0.000000339 31 6 -0.000000632 -0.000000076 0.000000360 32 1 -0.000003465 0.000003692 0.000002761 33 1 -0.000003096 0.000001062 0.000001289 34 1 0.000000462 0.000000719 0.000000140 35 1 0.000000183 -0.000001885 -0.000001222 36 1 -0.000000131 -0.000004156 -0.000001983 37 1 -0.000000701 -0.000003021 -0.000001247 38 1 -0.000000293 -0.000001901 -0.000000802 39 1 0.000002011 0.000001898 0.000000238 40 1 0.000001785 0.000000727 -0.000000305 41 1 0.000001219 0.000002672 0.000000760 42 1 0.000000448 0.000002082 0.000000864 43 1 -0.000000688 -0.000000400 0.000000009 44 1 -0.000002239 -0.000000883 -0.000000028 45 1 -0.000001648 -0.000000590 0.000000375 46 1 0.000002882 -0.000000178 -0.000001009 47 1 0.000002785 -0.000001995 -0.000001836 48 1 0.000002617 -0.000000605 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004156 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000154 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= -6.73D-11 DEPred=-1.08D-10 R= 6.22D-01 Trust test= 6.22D-01 RLast= 1.26D-04 DXMaxT set to 4.24D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00285 0.00317 0.00434 0.00773 Eigenvalues --- 0.00948 0.01060 0.01209 0.01346 0.01621 Eigenvalues --- 0.01688 0.01794 0.01868 0.02081 0.02101 Eigenvalues --- 0.02150 0.02158 0.02184 0.02190 0.02203 Eigenvalues --- 0.02206 0.02211 0.02220 0.02229 0.02233 Eigenvalues --- 0.02248 0.02265 0.02266 0.02284 0.02376 Eigenvalues --- 0.02448 0.02493 0.02953 0.03797 0.04523 Eigenvalues --- 0.04708 0.05070 0.05485 0.05545 0.05576 Eigenvalues --- 0.05670 0.06036 0.06596 0.06780 0.06994 Eigenvalues --- 0.07465 0.08372 0.08672 0.09562 0.12765 Eigenvalues --- 0.13986 0.15559 0.15820 0.15975 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16024 0.16065 0.16183 0.16702 0.17086 Eigenvalues --- 0.18870 0.20226 0.20918 0.21911 0.22082 Eigenvalues --- 0.22535 0.22911 0.23400 0.23534 0.24017 Eigenvalues --- 0.24387 0.24729 0.24823 0.24890 0.25004 Eigenvalues --- 0.25028 0.25055 0.25452 0.25966 0.26587 Eigenvalues --- 0.28749 0.29403 0.29454 0.30427 0.31123 Eigenvalues --- 0.33172 0.33663 0.34394 0.34552 0.34628 Eigenvalues --- 0.34701 0.34932 0.34941 0.35363 0.35399 Eigenvalues --- 0.35493 0.35507 0.35545 0.35562 0.35589 Eigenvalues --- 0.35636 0.35823 0.36100 0.36373 0.36654 Eigenvalues --- 0.38285 0.39862 0.40663 0.41954 0.42526 Eigenvalues --- 0.43090 0.43502 0.45788 0.45926 0.46421 Eigenvalues --- 0.46850 0.46977 0.47302 0.47719 0.47746 Eigenvalues --- 0.48053 0.49732 0.49923 0.50988 0.52311 Eigenvalues --- 0.53299 0.53687 0.54408 0.56140 0.60195 Eigenvalues --- 0.64966 0.68725 1.30051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.67043312D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78709461D-03 Quartic linear search produced a step of -0.25585. Iteration 1 RMS(Cart)= 0.00004657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65390 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 0.00000 2.94822 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04051 R31 2.78611 -0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71823 0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 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A2 1.87122 -0.00000 -0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14298 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21344 A15 1.94492 -0.00000 0.00000 -0.00001 -0.00000 1.94492 A16 1.90435 0.00000 -0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90477 0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93138 -0.00000 0.00000 -0.00000 0.00000 1.93138 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88704 A30 1.91094 -0.00000 -0.00000 0.00000 0.00000 1.91094 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 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3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.556846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962866 7.941685 6.658593 2 9 0 -2.021708 10.798210 2.891778 3 9 0 2.340166 9.548780 -0.065732 4 8 0 1.107784 8.410818 4.429556 5 7 0 1.137115 11.162256 5.060790 6 7 0 2.176237 10.890422 5.875299 7 7 0 2.718750 12.534276 4.423063 8 7 0 -0.480992 7.355505 6.489415 9 7 0 3.709321 4.232323 12.048017 10 6 0 3.097567 11.737418 5.457423 11 6 0 1.479978 12.138113 4.199634 12 6 0 -0.086324 10.389863 5.134541 13 6 0 -0.045582 9.171309 4.177168 14 6 0 -1.328651 8.303223 4.361997 15 6 0 -1.298307 7.074203 3.443590 16 6 0 -1.460452 7.856822 5.794839 17 6 0 -2.194785 7.253674 8.031962 18 6 0 -0.875197 7.013575 7.768234 19 6 0 2.936688 4.705263 11.327131 20 6 0 0.108125 6.427772 8.697542 21 6 0 -0.141847 6.380011 10.075018 22 6 0 0.780158 5.813352 10.940736 23 6 0 1.975528 5.291970 10.432133 24 6 0 2.241552 5.342665 9.059764 25 6 0 1.310138 5.908397 8.201735 26 6 0 0.055294 9.666606 2.739415 27 6 0 1.169650 9.361784 1.958936 28 6 0 1.256989 9.855278 0.666167 29 6 0 0.273913 10.652393 0.102193 30 6 0 -0.842615 10.962900 0.872028 31 6 0 -0.929587 10.468178 2.162359 32 1 0 4.074017 11.786694 5.917628 33 1 0 0.802425 12.521185 3.448698 34 1 0 0.991289 7.991012 5.300418 35 1 0 -2.195762 8.921204 4.114647 36 1 0 -2.751479 7.047862 8.934003 37 1 0 -1.055088 6.804001 10.478671 38 1 0 0.586009 5.779415 12.006713 39 1 0 3.170498 4.938054 8.674138 40 1 0 1.505516 5.945644 7.136332 41 1 0 1.963379 8.748366 2.365258 42 1 0 0.385677 11.017540 -0.911553 43 1 0 -1.644752 11.582280 0.488374 44 1 0 -0.932482 11.037356 4.898141 45 1 0 -0.174724 10.048367 6.167510 46 1 0 -0.407973 6.477756 3.652721 47 1 0 -2.184001 6.456648 3.607614 48 1 0 -1.277949 7.380585 2.395325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820208 0.000000 3 F 8.713291 5.416076 0.000000 4 O 4.664642 4.225887 4.798056 0.000000 5 N 5.452971 3.849065 5.507437 2.823070 0.000000 6 N 5.976536 5.150984 6.092842 3.062711 1.347995 7 N 7.640042 5.275480 5.404238 4.426980 2.188767 8 N 2.555763 5.212390 7.465878 2.807297 4.376139 9 N 9.344696 12.640897 13.299708 9.070213 10.171606 10 C 7.251155 5.802725 5.989076 4.010238 2.081226 11 C 6.587515 3.970847 5.063390 3.752881 1.345898 12 C 4.073182 2.990392 5.799837 2.416509 1.448734 13 C 4.022436 2.864281 4.882261 1.404386 2.478594 14 C 2.841781 2.977722 5.883572 2.439746 3.839581 15 C 3.722838 3.833541 5.628264 2.923687 5.025812 16 C 1.735085 4.170675 7.187051 2.960869 4.267560 17 C 1.717396 6.246214 9.560646 5.022278 5.933502 18 C 2.539892 6.278357 8.839505 4.126896 5.347075 19 C 8.189897 11.526702 12.394064 8.040682 9.175960 20 C 3.985001 7.572570 9.566487 4.811185 6.058063 21 C 4.697759 8.640214 10.910376 6.128377 7.046141 22 C 6.072625 9.873448 11.727293 7.017809 7.956881 23 C 6.756355 10.156453 11.333957 6.819907 8.000908 24 C 6.293369 9.272670 10.048672 5.669023 7.146973 25 C 4.977359 7.950290 9.091994 4.531268 6.123602 26 C 5.238759 2.370164 3.619858 2.354000 2.965820 27 C 6.417254 3.621917 2.346136 2.648042 3.586677 28 C 7.574839 4.073367 1.342717 4.033835 4.586423 29 C 7.798145 3.615650 2.348523 4.944297 5.058929 30 C 6.863493 2.344520 3.606830 4.793035 4.637327 31 C 5.543781 1.354142 4.062138 3.677471 3.626831 32 H 8.053003 6.876826 6.619298 4.733860 3.122417 33 H 6.741860 3.354777 4.852944 4.236797 2.134841 34 H 4.181197 4.770750 5.748189 0.973760 3.183625 35 H 2.831885 2.246965 6.200327 3.357540 4.126205 36 H 2.453792 7.148857 10.638358 6.086181 6.859386 37 H 4.418929 8.628384 11.412537 6.622059 7.290650 38 H 6.772910 10.727093 12.768285 8.038024 8.804802 39 H 7.120560 9.733248 9.916329 5.859297 7.478745 40 H 4.917199 7.348806 8.096231 3.682650 5.626423 41 H 6.584174 4.512206 2.586957 2.259935 3.711532 42 H 8.830670 4.506544 2.587024 5.986976 6.021169 43 H 7.284433 2.556015 4.507962 5.759126 5.368630 44 H 4.099370 2.295451 6.129120 3.358714 2.079732 45 H 3.528882 3.834583 6.739997 2.710512 2.046093 46 H 4.207830 4.674345 5.550707 2.576378 5.129765 47 H 3.481442 4.403172 6.597183 3.915382 5.940057 48 H 4.618358 3.532677 4.883505 3.300182 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259549 0.000000 8 N 4.464711 6.428672 0.000000 9 N 9.207774 11.315635 7.629617 0.000000 10 C 1.319421 1.359553 5.750849 10.006829 0.000000 11 C 2.202126 1.319629 5.653480 11.360837 2.087866 12 C 2.432789 3.601825 3.346458 10.005917 3.472365 13 C 3.282603 4.360223 2.972072 10.022133 4.254804 14 C 4.611715 5.855509 2.478427 10.051284 5.708332 15 C 5.705190 6.848978 3.166099 10.353202 6.717500 16 C 4.736529 6.420753 1.301190 8.886270 5.995699 17 C 6.081363 8.065466 2.308010 7.753434 7.398731 18 C 5.284355 7.388150 1.381192 6.860738 6.590706 19 C 8.279913 10.440646 6.489053 1.157718 9.161362 20 C 5.670749 7.897843 2.466490 5.386492 6.901267 21 C 6.584449 8.831908 3.731375 4.830816 7.779319 22 C 7.306459 9.560806 4.876781 3.507952 8.398314 23 C 7.221336 9.439931 5.083079 2.596146 8.218912 24 C 6.397086 8.570064 4.250938 3.509538 7.389350 25 C 5.566238 7.756598 2.869548 4.833135 6.686078 26 C 3.978680 4.260540 4.437487 11.381276 4.575070 27 C 4.322944 4.305384 5.222549 11.599606 4.647570 28 C 5.389953 4.840252 6.571124 12.929737 5.466837 29 C 6.083111 5.309296 7.227445 13.990070 6.150511 30 C 5.843923 5.269003 6.685739 13.817508 6.095142 31 C 4.859048 4.763392 5.349148 12.575039 5.355967 32 H 2.099206 2.151594 6.380477 9.735666 1.080589 33 H 3.230346 2.149851 6.130039 12.292420 3.149118 34 H 3.184520 4.939141 1.996295 8.188134 4.300769 35 H 5.108041 6.107522 3.321351 10.945044 6.144382 36 H 6.957250 8.965084 3.350487 7.704952 8.263770 37 H 6.952075 9.151410 4.067912 5.637018 8.172887 38 H 8.139132 10.377306 5.836362 3.485725 9.203202 39 H 6.652274 8.716554 4.893921 3.488760 7.522229 40 H 5.146932 7.227990 2.520402 5.649502 6.236827 41 H 4.117536 4.374730 4.992362 10.825839 4.447730 42 H 7.020229 6.016796 8.302767 15.001208 6.959628 43 H 6.640601 5.952161 7.431854 14.707594 6.870597 44 H 3.261987 3.974665 4.036338 10.907591 4.128460 45 H 2.514251 4.194642 2.729273 9.137425 3.750334 46 H 5.575806 6.859391 2.970287 9.616396 6.573416 47 H 6.619095 7.851081 3.465971 10.531822 7.694367 48 H 6.029973 6.829777 4.171012 11.311892 6.892284 11 12 13 14 15 11 C 0.000000 12 C 2.526604 0.000000 13 C 3.336130 1.550193 0.000000 14 C 4.756168 2.548385 1.560129 0.000000 15 C 5.825260 3.914310 2.550550 1.534563 0.000000 16 C 5.433254 2.956437 2.519244 1.506546 2.483376 17 C 7.214456 4.761969 4.812052 3.914126 4.678573 18 C 6.674028 4.354077 4.270812 3.670321 4.345715 19 C 10.400504 8.933166 8.942118 8.924770 9.257282 20 C 7.397375 5.332069 5.290029 4.937468 5.477220 21 C 8.384879 6.363201 6.525738 6.143766 6.767211 22 C 9.270103 7.443598 7.596287 7.343456 7.881432 23 C 9.271424 7.635721 7.632742 7.538687 7.920485 24 C 8.389218 6.804455 6.612810 6.601536 6.860776 25 C 7.406417 5.607256 5.355531 5.238510 5.550048 26 C 3.204733 2.505950 1.524017 2.531183 3.008097 27 C 3.581205 3.566354 2.536459 3.624468 3.678048 28 C 4.212653 4.696450 3.806788 4.770071 4.688070 29 C 4.522276 5.052051 4.347540 5.121791 5.142009 30 C 4.224751 4.366848 3.843047 4.414748 4.684288 31 C 3.570038 3.090484 2.553975 3.112023 3.646447 32 H 3.131141 4.457892 5.180786 6.613878 7.562427 33 H 1.081539 2.859104 3.531495 4.813191 5.838041 34 H 4.318447 2.635005 1.931293 2.521950 3.087167 35 H 4.885364 2.765298 2.165579 1.093144 2.160360 36 H 8.138190 5.719086 5.870127 4.950112 5.679528 37 H 8.620071 6.508198 6.806776 6.303666 7.044468 38 H 10.108546 8.302711 8.556029 8.275095 8.863080 39 H 8.644067 7.270341 6.963215 7.082462 7.203609 40 H 6.853578 5.127593 4.644079 4.613851 4.771940 41 H 3.884456 3.816375 2.738214 3.875897 3.821546 42 H 5.345784 6.096885 5.430436 6.173878 6.111708 43 H 4.883271 5.043552 4.687998 5.084987 5.401489 44 H 2.742178 1.091382 2.188271 2.814228 4.237467 45 H 3.313248 1.091540 2.178846 2.763503 4.186625 46 H 5.991921 4.195692 2.767959 2.164037 1.091870 47 H 6.786329 4.711893 3.502372 2.170382 1.092122 48 H 5.787553 4.240169 2.810762 2.172932 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609429 5.703027 0.000000 20 C 3.595595 2.535450 1.474348 4.228775 0.000000 21 C 4.715891 3.025214 2.502092 3.721551 1.400788 22 C 5.972969 4.402928 3.774322 2.455155 2.420963 23 C 6.315768 5.196211 4.264612 1.438428 2.790349 24 C 5.539455 4.938565 3.764853 2.455696 2.420780 25 C 4.155199 3.758068 2.486972 3.723076 1.400146 26 C 3.861142 6.236678 5.761372 10.327934 6.781749 27 C 4.888405 7.255702 6.591163 10.609839 7.425906 28 C 6.138533 8.540377 7.941087 11.958269 8.807422 29 C 6.574911 8.973684 8.563272 12.979136 9.578880 30 C 5.853504 8.176270 7.947068 12.757364 9.094502 31 C 4.505098 6.810728 6.585064 11.495752 7.753086 32 H 6.788911 8.019761 7.120543 8.983479 7.223176 33 H 5.690455 7.598438 7.197679 11.301037 8.072305 34 H 2.504694 4.260994 3.244883 7.134563 3.842415 35 H 2.120527 4.257466 4.328006 9.804903 5.703335 36 H 3.489344 1.079789 2.209214 6.600763 2.935602 37 H 4.817784 2.736330 2.724473 4.588993 2.160332 38 H 6.862288 5.070000 4.650051 2.672326 3.405782 39 H 6.185084 5.878839 4.636389 2.673430 3.405574 40 H 3.774808 4.025584 2.684692 4.598869 2.150006 41 H 4.927422 7.185817 6.345010 9.879735 6.994637 42 H 7.640289 10.040515 9.641589 14.004923 10.652592 43 H 6.486260 8.714648 8.629116 13.629439 9.850481 44 H 3.346433 5.072524 4.942826 9.818238 6.063545 45 H 2.568044 3.920095 3.501849 8.053032 4.426034 46 H 2.756484 4.792964 4.176463 8.557164 5.071398 47 H 2.695916 4.495578 4.397032 9.427605 5.582297 48 H 3.437558 5.712125 5.400468 10.232188 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399795 0.000000 24 C 2.790595 2.428019 1.398834 0.000000 25 C 2.416582 2.791423 2.407780 1.387012 0.000000 26 C 8.040625 9.090361 9.055532 7.963857 6.748015 27 C 8.745387 9.665186 9.434400 8.229463 7.135696 28 C 10.127227 11.051304 10.803434 9.580477 8.506791 29 C 10.857410 11.880514 11.761688 10.597307 9.443614 30 C 10.304804 11.424978 11.467214 10.398950 9.160074 31 C 8.941131 10.082189 10.179489 9.159761 7.891896 32 H 8.018081 8.471242 8.183267 7.399761 6.885532 33 H 9.083711 10.056150 10.119590 9.224224 8.159541 34 H 5.164894 6.049791 5.881161 4.765458 3.585609 35 H 6.797225 8.069098 8.395334 7.546515 6.170302 36 H 2.925427 4.245404 5.260432 5.277677 4.281510 37 H 1.084764 2.136122 3.387187 3.875131 3.403063 38 H 2.149868 1.084044 2.155844 3.408237 3.875417 39 H 3.874704 3.408422 2.154938 1.084139 2.150737 40 H 3.396816 3.875195 3.392714 2.145909 1.083809 41 H 8.335555 9.140741 8.776178 7.516156 6.523542 42 H 11.936905 12.950519 12.805819 11.622205 10.488564 43 H 11.010272 12.182471 12.310677 11.291806 10.020991 44 H 7.008283 8.169230 8.490645 7.734540 6.499946 45 H 5.359715 6.452197 6.740468 6.028861 4.845847 46 H 6.428552 7.414058 7.283378 6.127359 4.895876 47 H 6.782594 7.935663 8.076646 7.110023 5.797890 48 H 7.827488 8.928386 8.918392 7.807353 6.525330 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403753 1.386513 0.000000 29 C 2.823917 2.432182 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719440 2.393038 1.384655 32 H 5.544904 5.476019 6.264492 7.038943 7.092954 33 H 3.034784 3.512273 3.880228 3.869213 3.431274 34 H 3.200381 3.616121 5.002237 5.883801 5.639677 35 H 2.741192 4.020845 4.968501 5.019571 4.063755 36 H 7.287573 8.329529 9.607628 10.007323 9.163336 37 H 8.326076 9.169384 10.532865 11.146644 10.470396 38 H 10.063534 10.683250 12.069419 12.867047 12.364897 39 H 8.202722 8.286539 9.590007 10.701501 10.643156 40 H 5.939831 6.211945 7.563733 8.552745 8.362302 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409860 3.874792 3.381456 2.166818 1.083626 44 H 2.741306 3.983143 4.909246 4.960313 4.027804 45 H 3.456947 4.471110 5.687869 6.111807 5.415217 46 H 3.349255 3.698030 4.806169 5.522573 5.295063 47 H 4.008994 4.733385 5.660672 5.994463 5.439582 48 H 2.668675 3.179046 3.942082 4.286194 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393480 0.000000 33 H 2.978149 4.163942 0.000000 34 H 4.435485 4.928627 4.897653 0.000000 35 H 2.794236 7.125440 4.732069 3.525422 0.000000 36 H 7.802116 8.839822 8.525027 5.301017 5.200426 37 H 9.088619 8.481631 9.249707 5.693062 6.803271 38 H 11.008761 9.237454 10.896693 7.073175 8.938333 39 H 9.476088 7.437645 9.508779 5.044948 8.090191 40 H 7.150067 6.496176 7.571706 2.796166 5.628854 41 H 3.371672 5.128895 4.093388 3.183348 4.515383 42 H 3.388311 7.799562 4.631028 6.936513 6.026702 43 H 2.134223 7.888150 3.953952 6.557566 4.531533 44 H 2.794365 5.163903 2.704170 3.625318 2.586085 45 H 4.097230 4.597393 3.802840 2.518757 3.093434 46 H 4.291472 7.307726 6.166825 2.638709 3.062680 47 H 4.444625 8.538638 6.761849 3.911818 2.516199 48 H 3.115905 7.775858 5.644761 3.736526 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307208 0.000000 38 H 4.710555 2.465337 0.000000 39 H 6.291949 4.959201 4.300409 0.000000 40 H 4.750633 4.297057 4.959207 2.480373 0.000000 41 H 8.262566 8.872382 10.181820 7.468439 5.552300 42 H 11.069556 12.229756 13.941294 11.687637 9.578446 43 H 9.649582 11.089891 13.088990 11.590475 9.267751 44 H 5.959278 7.005616 8.971263 8.264024 6.072798 45 H 4.826612 5.466907 7.273167 6.602196 4.538079 46 H 5.805944 6.864313 8.441851 6.355373 4.010003 47 H 5.389062 6.971838 8.869975 7.526384 5.130839 48 H 6.710910 8.106948 9.920527 8.073298 5.681891 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476715 5.957389 4.500035 0.000000 45 H 4.551769 7.167041 6.063535 1.778650 0.000000 46 H 3.526547 6.486302 6.131793 4.755643 4.373537 47 H 4.898589 6.915768 6.024330 4.920838 4.846721 48 H 3.518229 5.189464 4.628741 4.444706 4.750110 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775671 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363031 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9463738385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000011 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000443 -0.000003772 -0.000001746 2 9 -0.000000871 -0.000001509 -0.000000114 3 9 0.000001782 0.000003800 0.000001035 4 8 0.000000678 0.000000370 0.000000832 5 7 -0.000003292 0.000001849 0.000001245 6 7 -0.000002021 0.000002024 0.000001547 7 7 -0.000003974 0.000002980 0.000003805 8 7 0.000000222 -0.000001144 -0.000000666 9 7 0.000000720 0.000001451 -0.000000246 10 6 -0.000002174 0.000002368 0.000001882 11 6 -0.000003680 0.000000246 0.000001189 12 6 -0.000001491 -0.000001298 0.000000159 13 6 -0.000000932 0.000000801 0.000000189 14 6 0.000002285 -0.000000836 -0.000000633 15 6 0.000002191 -0.000000765 -0.000000801 16 6 0.000000491 -0.000002589 -0.000000889 17 6 -0.000000023 -0.000003451 -0.000001254 18 6 0.000000427 -0.000001976 -0.000001159 19 6 0.000001840 0.000000415 0.000000815 20 6 0.000000717 -0.000001222 -0.000000722 21 6 0.000000090 -0.000002054 -0.000001397 22 6 0.000000259 -0.000001328 -0.000001095 23 6 0.000000691 0.000000072 -0.000000315 24 6 0.000000928 0.000001031 -0.000000046 25 6 0.000001089 0.000000176 -0.000000271 26 6 0.000000009 0.000000542 -0.000000338 27 6 0.000001403 0.000001657 0.000000443 28 6 -0.000000018 0.000002573 0.000001349 29 6 0.000001067 0.000001778 0.000000056 30 6 -0.000000000 0.000000080 0.000000509 31 6 -0.000000799 -0.000000228 -0.000000002 32 1 -0.000003377 0.000003735 0.000002898 33 1 -0.000002847 0.000001286 0.000001265 34 1 0.000000261 0.000000964 -0.000000176 35 1 0.000000186 -0.000001700 -0.000001340 36 1 -0.000000088 -0.000004163 -0.000001862 37 1 -0.000000730 -0.000002890 -0.000001195 38 1 -0.000000269 -0.000001893 -0.000000690 39 1 0.000002134 0.000001778 0.000000249 40 1 0.000001780 0.000000671 -0.000000317 41 1 0.000001054 0.000002868 0.000000766 42 1 0.000000447 0.000002051 0.000000970 43 1 -0.000000841 -0.000000397 0.000000081 44 1 -0.000002469 -0.000000884 -0.000000265 45 1 -0.000001828 -0.000000601 0.000000454 46 1 0.000002974 -0.000000061 -0.000001045 47 1 0.000002837 -0.000002060 -0.000001868 48 1 0.000002722 -0.000000744 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004163 RMS 0.000001630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001056 RMS 0.000000256 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= 4.09D-12 DEPred=-4.56D-11 R=-8.98D-02 Trust test=-8.98D-02 RLast= 1.28D-04 DXMaxT set to 2.12D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00271 0.00294 0.00341 0.00743 Eigenvalues --- 0.00981 0.01100 0.01234 0.01282 0.01620 Eigenvalues --- 0.01693 0.01795 0.01868 0.02088 0.02100 Eigenvalues --- 0.02150 0.02158 0.02185 0.02190 0.02199 Eigenvalues --- 0.02206 0.02210 0.02220 0.02226 0.02233 Eigenvalues --- 0.02244 0.02261 0.02267 0.02291 0.02365 Eigenvalues --- 0.02462 0.02494 0.02895 0.03653 0.04560 Eigenvalues --- 0.04684 0.05110 0.05384 0.05550 0.05659 Eigenvalues --- 0.05711 0.06064 0.06633 0.06831 0.07316 Eigenvalues --- 0.07411 0.08379 0.08795 0.09479 0.12719 Eigenvalues --- 0.14851 0.15469 0.15843 0.15974 0.15984 Eigenvalues --- 0.15998 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16008 0.16028 0.16192 0.16843 0.17033 Eigenvalues --- 0.18870 0.19615 0.20742 0.21845 0.22022 Eigenvalues --- 0.22631 0.22921 0.23309 0.23520 0.24015 Eigenvalues --- 0.24519 0.24659 0.24803 0.24868 0.25008 Eigenvalues --- 0.25022 0.25127 0.25623 0.25948 0.26282 Eigenvalues --- 0.28214 0.29365 0.29472 0.30562 0.31141 Eigenvalues --- 0.33117 0.33511 0.34411 0.34574 0.34629 Eigenvalues --- 0.34687 0.34848 0.34935 0.35359 0.35395 Eigenvalues --- 0.35492 0.35513 0.35544 0.35574 0.35591 Eigenvalues --- 0.35613 0.35812 0.36081 0.36359 0.37643 Eigenvalues --- 0.38123 0.39816 0.40346 0.42043 0.42509 Eigenvalues --- 0.42916 0.43400 0.45665 0.45817 0.46436 Eigenvalues --- 0.46783 0.47001 0.47262 0.47409 0.47735 Eigenvalues --- 0.48048 0.48719 0.50264 0.50547 0.52318 Eigenvalues --- 0.52846 0.53733 0.54109 0.56046 0.60227 Eigenvalues --- 0.65145 0.68345 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.53917473D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68645 0.31355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94822 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 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0.00000 0.00001 0.00001 0.00001 -3.00710 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 0.00000 -0.00000 -0.00000 -0.00000 3.08294 D10 -0.00846 -0.00000 -0.00000 -0.00000 -0.00001 -0.00847 D11 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D12 -3.07726 -0.00000 -0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 0.00000 0.00000 0.00000 0.00000 0.07167 D14 -1.57958 -0.00000 0.00001 0.00001 0.00001 -1.57957 D15 2.56552 0.00000 0.00001 0.00001 0.00002 2.56554 D16 0.51206 0.00000 0.00001 0.00001 0.00002 0.51208 D17 1.48216 -0.00000 0.00000 0.00000 0.00000 1.48217 D18 -0.65593 0.00000 0.00000 0.00001 0.00001 -0.65592 D19 -2.70938 0.00000 0.00000 0.00001 0.00001 -2.70937 D20 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13160 -0.00000 -0.00000 -0.00000 -0.00000 3.13159 D22 -0.00152 -0.00000 -0.00000 -0.00000 -0.00001 -0.00153 D23 -3.13632 -0.00000 -0.00000 0.00000 0.00000 -3.13632 D24 0.00590 0.00000 0.00000 0.00000 0.00001 0.00591 D25 3.13979 0.00000 -0.00000 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-0.00143 D116 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.771806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962860 7.941694 6.658598 2 9 0 -2.021703 10.798208 2.891776 3 9 0 2.340172 9.548776 -0.065732 4 8 0 1.107787 8.410822 4.429563 5 7 0 1.137106 11.162269 5.060788 6 7 0 2.176234 10.890438 5.875292 7 7 0 2.718729 12.534302 4.423064 8 7 0 -0.480991 7.355503 6.489417 9 7 0 3.709315 4.232295 12.048011 10 6 0 3.097558 11.737441 5.457416 11 6 0 1.479960 12.138129 4.199634 12 6 0 -0.086327 10.389868 5.134537 13 6 0 -0.045579 9.171311 4.177169 14 6 0 -1.328645 8.303226 4.362000 15 6 0 -1.298299 7.074202 3.443598 16 6 0 -1.460449 7.856824 5.794842 17 6 0 -2.194782 7.253680 8.031968 18 6 0 -0.875195 7.013575 7.768236 19 6 0 2.936683 4.705241 11.327128 20 6 0 0.108126 6.427768 8.697543 21 6 0 -0.141837 6.380023 10.075021 22 6 0 0.780166 5.813359 10.940737 23 6 0 1.975524 5.291955 10.432132 24 6 0 2.241539 5.342635 9.059760 25 6 0 1.310127 5.908372 8.201732 26 6 0 0.055298 9.666603 2.739413 27 6 0 1.169656 9.361781 1.958936 28 6 0 1.256994 9.855274 0.666166 29 6 0 0.273918 10.652387 0.102190 30 6 0 -0.842611 10.962893 0.872024 31 6 0 -0.929583 10.468173 2.162356 32 1 0 4.074008 11.786724 5.917621 33 1 0 0.802405 12.521202 3.448700 34 1 0 0.991284 7.991013 5.300423 35 1 0 -2.195755 8.921206 4.114646 36 1 0 -2.751474 7.047871 8.934010 37 1 0 -1.055069 6.804031 10.478676 38 1 0 0.586024 5.779434 12.006716 39 1 0 3.170477 4.938007 8.674132 40 1 0 1.505498 5.945608 7.136327 41 1 0 1.963386 8.748367 2.365261 42 1 0 0.385683 11.017532 -0.911556 43 1 0 -1.644748 11.582271 0.488370 44 1 0 -0.932487 11.037356 4.898127 45 1 0 -0.174731 10.048377 6.167507 46 1 0 -0.407964 6.477757 3.652733 47 1 0 -2.183992 6.456646 3.607623 48 1 0 -1.277938 7.380578 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820208 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664638 4.225886 4.798061 0.000000 5 N 5.452965 3.849056 5.507443 2.823077 0.000000 6 N 5.976533 5.150976 6.092839 3.062713 1.347996 7 N 7.640034 5.275468 5.404253 4.426993 2.188767 8 N 2.555762 5.212393 7.465882 2.807297 4.376150 9 N 9.344695 12.640903 13.299710 9.070214 10.171631 10 C 7.251152 5.802715 5.989078 4.010245 2.081227 11 C 6.587506 3.970835 5.063403 3.752892 1.345897 12 C 4.073176 2.990385 5.799838 2.416510 1.448734 13 C 4.022435 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439743 3.839578 15 C 3.722840 3.833542 5.628266 2.923684 5.025812 16 C 1.735084 4.170676 7.187054 2.960867 4.267562 17 C 1.717397 6.246215 9.560649 5.022276 5.933502 18 C 2.539891 6.278359 8.839507 4.126894 5.347083 19 C 8.189896 11.526708 12.394067 8.040683 9.175984 20 C 3.985000 7.572572 9.566489 4.811183 6.058076 21 C 4.697758 8.640212 10.910372 6.128368 7.046141 22 C 6.072625 9.873448 11.727290 7.017802 7.956887 23 C 6.756353 10.156457 11.333959 6.819907 8.000929 24 C 6.293367 9.272678 10.048679 5.669029 7.147006 25 C 4.977357 7.950297 9.092001 4.531275 6.123634 26 C 5.238759 2.370164 3.619858 2.354002 2.965823 27 C 6.417255 3.621917 2.346136 2.648046 3.586684 28 C 7.574840 4.073366 1.342718 4.033839 4.586427 29 C 7.798146 3.615651 2.348522 4.944301 5.058930 30 C 6.863493 2.344520 3.606829 4.793037 4.637324 31 C 5.543781 1.354142 4.062138 3.677472 3.626828 32 H 8.053001 6.876816 6.619298 4.733867 3.122419 33 H 6.741852 3.354767 4.852965 4.236813 2.134843 34 H 4.181188 4.770746 5.748194 0.973760 3.183638 35 H 2.831888 2.246962 6.200325 3.357537 4.126198 36 H 2.453793 7.148859 10.638361 6.086179 6.859386 37 H 4.418929 8.628377 11.412529 6.622046 7.290636 38 H 6.772910 10.727090 12.768279 8.038014 8.804800 39 H 7.120557 9.733259 9.916341 5.859308 7.478789 40 H 4.917196 7.348816 8.096243 3.682666 5.626467 41 H 6.584176 4.512206 2.586957 2.259940 3.711540 42 H 8.830671 4.506544 2.587024 5.986980 6.021169 43 H 7.284432 2.556015 4.507962 5.759128 5.368624 44 H 4.099366 2.295437 6.129115 3.358713 2.079730 45 H 3.528874 3.834576 6.740001 2.710515 2.046094 46 H 4.207830 4.674345 5.550710 2.576374 5.129767 47 H 3.481444 4.403173 6.597186 3.915380 5.940056 48 H 4.618361 3.532681 4.883506 3.300180 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464724 6.428685 0.000000 9 N 9.207805 11.315671 7.629617 0.000000 10 C 1.319421 1.359553 5.750863 10.006868 0.000000 11 C 2.202126 1.319630 5.653490 11.360866 2.087867 12 C 2.432791 3.601823 3.346466 10.005935 3.472366 13 C 3.282601 4.360226 2.972077 10.022139 4.254805 14 C 4.611713 5.855508 2.478427 10.051282 5.708331 15 C 5.705188 6.848983 3.166092 10.353191 6.717501 16 C 4.736533 6.420755 1.301190 8.886270 5.995704 17 C 6.081368 8.065466 2.308009 7.753433 7.398735 18 C 5.284366 7.388160 1.381191 6.860738 6.590719 19 C 8.279943 10.440680 6.489054 1.157718 9.161399 20 C 5.670767 7.897860 2.466489 5.386493 6.901287 21 C 6.584453 8.831909 3.731372 4.830817 7.779324 22 C 7.306468 9.560815 4.876779 3.507953 8.398325 23 C 7.221363 9.439960 5.083079 2.596146 8.218944 24 C 6.397127 8.570108 4.250938 3.509539 7.389398 25 C 5.566277 7.756638 2.869549 4.833136 6.686121 26 C 3.978678 4.260545 4.437490 11.381280 4.575069 27 C 4.322942 4.305397 5.222552 11.599609 4.647572 28 C 5.389950 4.840263 6.571126 12.929740 5.466837 29 C 6.083106 5.309299 7.227448 13.990074 6.150507 30 C 5.843916 5.268999 6.685741 13.817513 6.095135 31 C 4.859043 4.763388 5.349151 12.575044 5.355962 32 H 2.099207 2.151594 6.380493 9.735712 1.080589 33 H 3.230348 2.149850 6.130051 12.292448 3.149119 34 H 3.184532 4.939160 1.996290 8.188138 4.300786 35 H 5.108036 6.107515 3.321353 10.945046 6.144377 36 H 6.957254 8.965081 3.350487 7.704951 8.263773 37 H 6.952063 9.151393 4.067907 5.637020 8.172875 38 H 8.139133 10.377305 5.836360 3.485726 9.203204 39 H 6.652327 8.716614 4.893923 3.488759 7.522292 40 H 5.146984 7.228044 2.520404 5.649503 6.236885 41 H 4.117535 4.374746 4.992366 10.825841 4.447734 42 H 7.020223 6.016799 8.302770 15.001212 6.959623 43 H 6.640592 5.952152 7.431855 14.707599 6.870587 44 H 3.261990 3.974658 4.036347 10.907613 4.128460 45 H 2.514258 4.194642 2.729285 9.137448 3.750339 46 H 5.575805 6.859399 2.970277 9.616381 6.573419 47 H 6.619094 7.851084 3.465963 10.531807 7.694368 48 H 6.029971 6.829782 4.171007 11.311879 6.892285 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956437 2.519246 1.506546 2.483373 17 C 7.214454 4.761970 4.812053 3.914128 4.678571 18 C 6.674035 4.354083 4.270815 3.670321 4.345709 19 C 10.400530 8.933182 8.942124 8.924769 9.257272 20 C 7.397387 5.332078 5.290032 4.937467 5.477211 21 C 8.384879 6.363201 6.525735 6.143763 6.767205 22 C 9.270108 7.443602 7.596286 7.343453 7.881424 23 C 9.271446 7.635736 7.632747 7.538686 7.920475 24 C 8.389254 6.804477 6.612819 6.601535 6.860762 25 C 7.406450 5.607278 5.355541 5.238509 5.550034 26 C 3.204738 2.505950 1.524018 2.531182 3.008096 27 C 3.581217 3.566356 2.536460 3.624468 3.678049 28 C 4.212663 4.696449 3.806788 4.770070 4.688071 29 C 4.522280 5.052050 4.347541 5.121792 5.142011 30 C 4.224748 4.366845 3.843046 4.414747 4.684289 31 C 3.570035 3.090481 2.553974 3.112022 3.646447 32 H 3.131142 4.457894 5.180787 6.613878 7.562429 33 H 1.081539 2.859104 3.531503 4.813192 5.838047 34 H 4.318462 2.635008 1.931292 2.521940 3.087156 35 H 4.885355 2.765290 2.165576 1.093144 2.160361 36 H 8.138187 5.719086 5.870128 4.950114 5.679528 37 H 8.620055 6.508188 6.806767 6.303661 7.044464 38 H 10.108544 8.302710 8.556025 8.275092 8.863074 39 H 8.644116 7.270371 6.963229 7.082462 7.203594 40 H 6.853623 5.127623 4.644096 4.613851 4.771923 41 H 3.884471 3.816378 2.738217 3.875898 3.821547 42 H 5.345787 6.096884 5.430436 6.173879 6.111711 43 H 4.883263 5.043547 4.687996 5.084985 5.401489 44 H 2.742170 1.091383 2.188267 2.814221 4.237460 45 H 3.313245 1.091540 2.178847 2.763499 4.186622 46 H 5.991925 4.195688 2.767957 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609429 5.703028 0.000000 20 C 3.595595 2.535449 1.474348 4.228776 0.000000 21 C 4.715889 3.025215 2.502091 3.721552 1.400788 22 C 5.972968 4.402929 3.774322 2.455155 2.420962 23 C 6.315768 5.196211 4.264612 1.438429 2.790349 24 C 5.539455 4.938562 3.764852 2.455697 2.420779 25 C 4.155199 3.758066 2.486971 3.723078 1.400146 26 C 3.861144 6.236681 5.761374 10.327939 6.781751 27 C 4.888407 7.255704 6.591165 10.609842 7.425908 28 C 6.138535 8.540379 7.941088 11.958273 8.807423 29 C 6.574913 8.973687 8.563275 12.979140 9.578882 30 C 5.853505 8.176271 7.947070 12.757368 9.094504 31 C 4.505099 6.810729 6.585067 11.495757 7.753089 32 H 6.788917 8.019768 7.120558 8.983522 7.223199 33 H 5.690458 7.598438 7.197687 11.301062 8.072318 34 H 2.504686 4.260987 3.244878 7.134567 3.842412 35 H 2.120529 4.257471 4.328009 9.804906 5.703337 36 H 3.489345 1.079789 2.209214 6.600762 2.935601 37 H 4.817780 2.736332 2.724472 4.588995 2.160331 38 H 6.862287 5.070001 4.650051 2.672326 3.405781 39 H 6.185085 5.878836 4.636388 2.673429 3.405573 40 H 3.774808 4.025580 2.684691 4.598870 2.150005 41 H 4.927425 7.185820 6.345013 9.879738 6.994639 42 H 7.640291 10.040518 9.641591 14.004928 10.652594 43 H 6.486260 8.714649 8.629117 13.629443 9.850482 44 H 3.346434 5.072529 4.942836 9.818259 6.063558 45 H 2.568044 3.920095 3.501858 8.053054 4.426048 46 H 2.756480 4.792960 4.176455 8.557149 5.071386 47 H 2.695912 4.495577 4.397025 9.427592 5.582287 48 H 3.437557 5.712126 5.400464 10.232177 6.522798 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040622 9.090360 9.055536 7.963864 6.748023 27 C 8.745383 9.665183 9.434403 8.229470 7.135703 28 C 10.127223 11.051301 10.803437 9.580483 8.506797 29 C 10.857408 11.880513 11.761692 10.597314 9.443621 30 C 10.304801 11.424977 11.467217 10.398957 9.160080 31 C 8.941129 10.082188 10.179493 9.159768 7.891904 32 H 8.018089 8.471257 8.183305 7.399816 6.885581 33 H 9.083711 10.056157 10.119612 9.224258 8.159572 34 H 5.164885 6.049785 5.881163 4.765466 3.585617 35 H 6.797225 8.069098 8.395336 7.546517 6.170304 36 H 2.925429 4.245404 5.260430 5.277673 4.281506 37 H 1.084764 2.136123 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392715 2.145909 1.083809 41 H 8.335552 9.140738 8.776180 7.516163 6.523550 42 H 11.936903 12.950517 12.805822 11.622212 10.488571 43 H 11.010268 12.182469 12.310680 11.291813 10.020996 44 H 7.008289 8.169239 8.490664 7.734564 6.499969 45 H 5.359717 6.452204 6.740487 6.028889 4.845876 46 H 6.428542 7.414046 7.283364 6.127341 4.895858 47 H 6.782589 7.935655 8.076633 7.110004 5.797871 48 H 7.827482 8.928378 8.918382 7.807340 6.525317 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544903 5.476020 6.264491 7.038937 7.092946 33 H 3.034798 3.512294 3.880247 3.869225 3.431277 34 H 3.200381 3.616124 5.002240 5.883804 5.639677 35 H 2.741189 4.020843 4.968497 5.019569 4.063752 36 H 7.287575 8.329531 9.607630 10.007326 9.163338 37 H 8.326068 9.169376 10.532856 11.146637 10.470388 38 H 10.063530 10.683244 12.069413 12.867044 12.364894 39 H 8.202734 8.286550 9.590018 10.701513 10.643167 40 H 5.939843 6.211957 7.563744 8.552757 8.362312 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909240 4.960305 4.027794 45 H 3.456949 4.471114 5.687871 6.111808 5.415214 46 H 3.349254 3.698030 4.806171 5.522577 5.295064 47 H 4.008993 4.733385 5.660673 5.994466 5.439583 48 H 2.668674 3.179045 3.942082 4.286197 3.917008 31 32 33 34 35 31 C 0.000000 32 H 6.393474 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435484 4.928645 4.897669 0.000000 35 H 2.794232 7.125436 4.732063 3.525414 0.000000 36 H 7.802118 8.839827 8.525024 5.301010 5.200431 37 H 9.088611 8.481621 9.249693 5.693048 6.803269 38 H 11.008758 9.237459 10.896692 7.073166 8.938333 39 H 9.476099 7.437718 9.508825 5.044962 8.090194 40 H 7.150078 6.496240 7.571749 2.796184 5.628856 41 H 3.371672 5.128899 4.093410 3.183354 4.515382 42 H 3.388312 7.799555 4.631038 6.936516 6.026700 43 H 2.134222 7.888139 3.953948 6.557565 4.531529 44 H 2.794355 5.163905 2.704162 3.625319 2.586074 45 H 4.097227 4.597399 3.802838 2.518764 3.093427 46 H 4.291472 7.307730 6.166835 2.638696 3.062680 47 H 4.444625 8.538641 6.761854 3.911807 2.516202 48 H 3.115907 7.775859 5.644771 3.736517 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307215 0.000000 38 H 4.710557 2.465338 0.000000 39 H 6.291944 4.959199 4.300408 0.000000 40 H 4.750627 4.297056 4.959206 2.480374 0.000000 41 H 8.262569 8.872374 10.181814 7.468451 5.552315 42 H 11.069559 12.229748 13.941290 11.687648 9.578457 43 H 9.649583 11.089883 13.088986 11.590485 9.267760 44 H 5.959283 7.005611 8.971268 8.264053 6.072826 45 H 4.826611 5.466896 7.273168 6.602232 4.538117 46 H 5.805941 6.864306 8.441842 6.355353 4.009981 47 H 5.389061 6.971837 8.869970 7.526361 5.130814 48 H 6.710911 8.106944 9.920521 8.073283 5.681875 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957380 4.500023 0.000000 45 H 4.551775 7.167040 6.063529 1.778651 0.000000 46 H 3.526549 6.486306 6.131794 4.755636 4.373536 47 H 4.898590 6.915771 6.024330 4.920831 4.846718 48 H 3.518228 5.189467 4.628744 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458611163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000000 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1355 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2425 2168. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000078 -0.000003702 -0.000001577 2 9 -0.000001062 -0.000001547 -0.000000351 3 9 0.000001505 0.000003792 0.000001314 4 8 0.000000575 0.000000987 0.000000489 5 7 -0.000002207 0.000000710 0.000001289 6 7 -0.000002692 0.000001881 0.000001573 7 7 -0.000003572 0.000002759 0.000002470 8 7 0.000000767 -0.000001157 -0.000000820 9 7 0.000001206 0.000001281 0.000000216 10 6 -0.000003165 0.000002602 0.000002380 11 6 -0.000002996 0.000001675 0.000001558 12 6 -0.000001813 -0.000000132 0.000000536 13 6 0.000000058 -0.000000043 0.000000087 14 6 0.000000753 -0.000001271 -0.000000918 15 6 0.000002346 -0.000000996 -0.000001216 16 6 0.000000648 -0.000002059 -0.000000995 17 6 0.000000053 -0.000003378 -0.000001580 18 6 0.000000307 -0.000001872 -0.000001066 19 6 0.000001116 0.000000686 0.000000142 20 6 0.000000548 -0.000001221 -0.000000893 21 6 -0.000000079 -0.000002038 -0.000000776 22 6 -0.000000237 -0.000001183 -0.000000598 23 6 0.000001010 -0.000000007 -0.000000408 24 6 0.000001520 0.000000835 -0.000000264 25 6 0.000001376 0.000000162 -0.000000427 26 6 0.000000104 0.000000705 0.000000177 27 6 0.000000850 0.000001928 0.000000613 28 6 0.000001072 0.000002383 0.000000757 29 6 0.000000301 0.000001748 0.000000713 30 6 -0.000000226 0.000000293 0.000000195 31 6 -0.000000409 -0.000000270 -0.000000069 32 1 -0.000003470 0.000003603 0.000002806 33 1 -0.000003059 0.000001068 0.000001408 34 1 0.000000595 0.000000799 0.000000059 35 1 0.000000233 -0.000002112 -0.000001073 36 1 -0.000000172 -0.000004181 -0.000001928 37 1 -0.000000645 -0.000003077 -0.000001195 38 1 -0.000000382 -0.000001899 -0.000000724 39 1 0.000002140 0.000001849 0.000000165 40 1 0.000001841 0.000000659 -0.000000243 41 1 0.000001208 0.000002613 0.000000851 42 1 0.000000520 0.000002089 0.000000815 43 1 -0.000000714 -0.000000387 0.000000053 44 1 -0.000002260 -0.000001136 0.000000242 45 1 -0.000001878 -0.000000748 0.000000227 46 1 0.000002906 -0.000000157 -0.000000995 47 1 0.000002962 -0.000001904 -0.000001855 48 1 0.000002597 -0.000000631 -0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004181 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 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= 2.32D-11 DEPred=-4.77D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 5.30D-05 DXMaxT set to 1.06D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00084 0.00202 0.00327 0.00364 0.00702 Eigenvalues --- 0.00944 0.01054 0.01241 0.01512 0.01624 Eigenvalues --- 0.01690 0.01795 0.01869 0.02079 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02204 Eigenvalues --- 0.02206 0.02210 0.02222 0.02232 0.02233 Eigenvalues --- 0.02254 0.02268 0.02273 0.02295 0.02359 Eigenvalues --- 0.02425 0.02491 0.02951 0.03763 0.04564 Eigenvalues --- 0.04777 0.05130 0.05440 0.05559 0.05664 Eigenvalues --- 0.05777 0.06189 0.06626 0.06826 0.07366 Eigenvalues --- 0.07853 0.08375 0.09019 0.09585 0.12801 Eigenvalues --- 0.15248 0.15516 0.15911 0.15976 0.15997 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16008 Eigenvalues --- 0.16022 0.16045 0.16211 0.16773 0.17219 Eigenvalues --- 0.18805 0.19887 0.21343 0.22029 0.22250 Eigenvalues --- 0.22678 0.22940 0.23383 0.23569 0.24067 Eigenvalues --- 0.24529 0.24607 0.24865 0.24952 0.25009 Eigenvalues --- 0.25061 0.25127 0.25933 0.25959 0.26673 Eigenvalues --- 0.28521 0.29386 0.29508 0.30615 0.32055 Eigenvalues --- 0.33157 0.33754 0.34129 0.34574 0.34610 Eigenvalues --- 0.34684 0.34710 0.34956 0.35348 0.35418 Eigenvalues --- 0.35493 0.35541 0.35544 0.35578 0.35612 Eigenvalues --- 0.35626 0.35847 0.36081 0.36202 0.38117 Eigenvalues --- 0.38471 0.39932 0.40494 0.42428 0.42549 Eigenvalues --- 0.43390 0.43723 0.45811 0.46111 0.46447 Eigenvalues --- 0.46917 0.47031 0.47350 0.47482 0.47731 Eigenvalues --- 0.48091 0.49242 0.50253 0.51169 0.52465 Eigenvalues --- 0.53046 0.53885 0.54208 0.56305 0.60367 Eigenvalues --- 0.65298 0.68822 1.30285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.22252411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49804 0.50196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27883 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64710 0.00000 0.00000 -0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 0.00000 1.93137 A23 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 -0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 -0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91094 A31 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00000 -0.00000 1.92845 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.989474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962862 7.941694 6.658598 2 9 0 -2.021703 10.798210 2.891777 3 9 0 2.340167 9.548774 -0.065735 4 8 0 1.107785 8.410820 4.429562 5 7 0 1.137110 11.162264 5.060789 6 7 0 2.176233 10.890434 5.875298 7 7 0 2.718739 12.534292 4.423067 8 7 0 -0.480992 7.355503 6.489417 9 7 0 3.709318 4.232303 12.048012 10 6 0 3.097561 11.737434 5.457425 11 6 0 1.479970 12.138121 4.199633 12 6 0 -0.086326 10.389867 5.134536 13 6 0 -0.045580 9.171310 4.177168 14 6 0 -1.328647 8.303226 4.362000 15 6 0 -1.298303 7.074203 3.443596 16 6 0 -1.460450 7.856825 5.794841 17 6 0 -2.194782 7.253682 8.031968 18 6 0 -0.875196 7.013576 7.768236 19 6 0 2.936686 4.705248 11.327128 20 6 0 0.108126 6.427770 8.697543 21 6 0 -0.141843 6.380012 10.075019 22 6 0 0.780161 5.813350 10.940736 23 6 0 1.975526 5.291960 10.432132 24 6 0 2.241547 5.342652 9.059762 25 6 0 1.310134 5.908388 8.201733 26 6 0 0.055296 9.666602 2.739412 27 6 0 1.169653 9.361780 1.958934 28 6 0 1.256991 9.855272 0.666164 29 6 0 0.273916 10.652387 0.102189 30 6 0 -0.842612 10.962895 0.872025 31 6 0 -0.929584 10.468174 2.162356 32 1 0 4.074009 11.786716 5.917633 33 1 0 0.802419 12.521192 3.448694 34 1 0 0.991282 7.991012 5.300421 35 1 0 -2.195757 8.921208 4.114646 36 1 0 -2.751475 7.047874 8.934010 37 1 0 -1.055080 6.804009 10.478673 38 1 0 0.586015 5.779415 12.006713 39 1 0 3.170490 4.938035 8.674135 40 1 0 1.505510 5.945632 7.136330 41 1 0 1.963382 8.748363 2.365257 42 1 0 0.385679 11.017533 -0.911557 43 1 0 -1.644749 11.582274 0.488371 44 1 0 -0.932484 11.037358 4.898128 45 1 0 -0.174730 10.048375 6.167506 46 1 0 -0.407968 6.477757 3.652730 47 1 0 -2.183997 6.456648 3.607622 48 1 0 -1.277944 7.380580 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820208 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664638 4.225886 4.798062 0.000000 5 N 5.452965 3.849058 5.507444 2.823075 0.000000 6 N 5.976531 5.150978 6.092849 3.062715 1.347996 7 N 7.640035 5.275474 5.404256 4.426990 2.188767 8 N 2.555762 5.212392 7.465882 2.807296 4.376147 9 N 9.344696 12.640901 13.299710 9.070212 10.171622 10 C 7.251150 5.802719 5.989088 4.010246 2.081227 11 C 6.587508 3.970839 5.063400 3.752887 1.345897 12 C 4.073177 2.990384 5.799838 2.416510 1.448734 13 C 4.022436 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722839 3.833541 5.628266 2.923685 5.025813 16 C 1.735085 4.170675 7.187053 2.960867 4.267561 17 C 1.717397 6.246215 9.560648 5.022275 5.933500 18 C 2.539891 6.278359 8.839507 4.126894 5.347080 19 C 8.189897 11.526706 12.394067 8.040681 9.175976 20 C 3.985000 7.572571 9.566489 4.811182 6.058071 21 C 4.697758 8.640215 10.910376 6.128372 7.046145 22 C 6.072625 9.873450 11.727293 7.017804 7.956888 23 C 6.756354 10.156455 11.333959 6.819905 8.000921 24 C 6.293368 9.272672 10.048675 5.669023 7.146989 25 C 4.977358 7.950291 9.091997 4.531268 6.123617 26 C 5.238760 2.370164 3.619858 2.354003 2.965824 27 C 6.417255 3.621917 2.346136 2.648047 3.586685 28 C 7.574840 4.073367 1.342717 4.033840 4.586428 29 C 7.798146 3.615651 2.348522 4.944301 5.058932 30 C 6.863493 2.344520 3.606829 4.793037 4.637326 31 C 5.543781 1.354142 4.062138 3.677472 3.626830 32 H 8.052998 6.876821 6.619312 4.733869 3.122419 33 H 6.741857 3.354772 4.852953 4.236804 2.134843 34 H 4.181187 4.770745 5.748195 0.973760 3.183635 35 H 2.831888 2.246962 6.200325 3.357538 4.126199 36 H 2.453793 7.148858 10.638361 6.086178 6.859383 37 H 4.418929 8.628383 11.412536 6.622053 7.290649 38 H 6.772909 10.727094 12.768285 8.038019 8.804807 39 H 7.120558 9.733251 9.916333 5.859299 7.478765 40 H 4.917198 7.348808 8.096235 3.682653 5.626441 41 H 6.584176 4.512205 2.586957 2.259941 3.711540 42 H 8.830671 4.506544 2.587024 5.986981 6.021171 43 H 7.284432 2.556015 4.507962 5.759128 5.368627 44 H 4.099369 2.295438 6.129116 3.358713 2.079731 45 H 3.528874 3.834575 6.740001 2.710514 2.046093 46 H 4.207830 4.674345 5.550709 2.576375 5.129766 47 H 3.481444 4.403173 6.597185 3.915380 5.940056 48 H 4.618361 3.532680 4.883506 3.300182 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464720 6.428681 0.000000 9 N 9.207793 11.315655 7.629617 0.000000 10 C 1.319421 1.359553 5.750858 10.006851 0.000000 11 C 2.202126 1.319630 5.653487 11.360854 2.087867 12 C 2.432790 3.601824 3.346465 10.005931 3.472366 13 C 3.282604 4.360226 2.972076 10.022137 4.254807 14 C 4.611714 5.855509 2.478427 10.051283 5.708332 15 C 5.705190 6.848983 3.166093 10.353194 6.717503 16 C 4.736530 6.420754 1.301190 8.886270 5.995702 17 C 6.081362 8.065463 2.308009 7.753434 7.398730 18 C 5.284360 7.388155 1.381191 6.860738 6.590712 19 C 8.279931 10.440665 6.489054 1.157718 9.161383 20 C 5.670759 7.897851 2.466489 5.386493 6.901277 21 C 6.584454 8.831911 3.731374 4.830817 7.779324 22 C 7.306467 9.560813 4.876780 3.507953 8.398322 23 C 7.221352 9.439947 5.083079 2.596146 8.218930 24 C 6.397106 8.570084 4.250937 3.509539 7.389373 25 C 5.566257 7.756616 2.869548 4.833136 6.686098 26 C 3.978683 4.260548 4.437490 11.381279 4.575075 27 C 4.322950 4.305399 5.222552 11.599608 4.647580 28 C 5.389958 4.840266 6.571126 12.929739 5.466846 29 C 6.083113 5.309305 7.227448 13.990073 6.150516 30 C 5.843922 5.269005 6.685741 13.817511 6.095143 31 C 4.859048 4.763394 5.349150 12.575042 5.355968 32 H 2.099207 2.151594 6.380488 9.735692 1.080589 33 H 3.230347 2.149850 6.130047 12.292437 3.149119 34 H 3.184532 4.939156 1.996289 8.188137 4.300784 35 H 5.108037 6.107517 3.321353 10.945046 6.144379 36 H 6.957247 8.965078 3.350487 7.704952 8.263766 37 H 6.952073 9.151405 4.067910 5.637019 8.172885 38 H 8.139137 10.377310 5.836361 3.485726 9.203207 39 H 6.652299 8.716581 4.893921 3.488759 7.522258 40 H 5.146954 7.228012 2.520402 5.649503 6.236852 41 H 4.117543 4.374746 4.992366 10.825841 4.447742 42 H 7.020231 6.016805 8.302770 15.001211 6.959632 43 H 6.640598 5.952160 7.431855 14.707597 6.870595 44 H 3.261989 3.974660 4.036347 10.907609 4.128460 45 H 2.514255 4.194641 2.729282 9.137443 3.750337 46 H 5.575807 6.859398 2.970280 9.616385 6.573421 47 H 6.619095 7.851085 3.465964 10.531811 7.694370 48 H 6.029975 6.829784 4.171008 11.311883 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548381 1.560127 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956437 2.519246 1.506546 2.483373 17 C 7.214454 4.761970 4.812053 3.914128 4.678572 18 C 6.674032 4.354082 4.270814 3.670322 4.345711 19 C 10.400519 8.933178 8.942122 8.924770 9.257275 20 C 7.397382 5.332077 5.290031 4.937467 5.477213 21 C 8.384883 6.363206 6.525739 6.143765 6.767205 22 C 9.270110 7.443605 7.596289 7.343454 7.881425 23 C 9.271437 7.635732 7.632746 7.538686 7.920478 24 C 8.389235 6.804467 6.612814 6.601535 6.860767 25 C 7.406432 5.607268 5.355535 5.238508 5.550039 26 C 3.204738 2.505951 1.524018 2.531182 3.008096 27 C 3.581215 3.566356 2.536460 3.624468 3.678048 28 C 4.212662 4.696450 3.806788 4.770070 4.688070 29 C 4.522280 5.052050 4.347541 5.121792 5.142011 30 C 4.224751 4.366845 3.843046 4.414747 4.684289 31 C 3.570038 3.090481 2.553974 3.112022 3.646447 32 H 3.131142 4.457894 5.180790 6.613879 7.562432 33 H 1.081539 2.859105 3.531499 4.813191 5.838044 34 H 4.318457 2.635007 1.931291 2.521940 3.087156 35 H 4.885358 2.765291 2.165576 1.093144 2.160361 36 H 8.138186 5.719085 5.870128 4.950113 5.679528 37 H 8.620069 6.508200 6.806775 6.303664 7.044464 38 H 10.108551 8.302717 8.556030 8.275094 8.863074 39 H 8.644088 7.270356 6.963220 7.082461 7.203600 40 H 6.853595 5.127606 4.644085 4.613849 4.771930 41 H 3.884466 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096884 5.430436 6.173879 6.111711 43 H 4.883268 5.043548 4.687996 5.084985 5.401489 44 H 2.742173 1.091383 2.188268 2.814223 4.237462 45 H 3.313246 1.091540 2.178846 2.763498 4.186622 46 H 5.991922 4.195689 2.767958 2.164036 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240167 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609429 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228776 0.000000 21 C 4.715890 3.025214 2.502091 3.721552 1.400788 22 C 5.972969 4.402928 3.774322 2.455155 2.420962 23 C 6.315768 5.196211 4.264612 1.438428 2.790349 24 C 5.539454 4.938564 3.764853 2.455697 2.420779 25 C 4.155198 3.758068 2.486972 3.723078 1.400146 26 C 3.861143 6.236680 5.761374 10.327938 6.781751 27 C 4.888406 7.255704 6.591165 10.609842 7.425907 28 C 6.138535 8.540379 7.941088 11.958272 8.807423 29 C 6.574913 8.973687 8.563275 12.979139 9.578882 30 C 5.853505 8.176271 7.947069 12.757367 9.094503 31 C 4.505099 6.810729 6.585066 11.495756 7.753088 32 H 6.788915 8.019760 7.120550 8.983503 7.223187 33 H 5.690458 7.598439 7.197685 11.301053 8.072314 34 H 2.504685 4.260986 3.244877 7.134566 3.842411 35 H 2.120529 4.257470 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209214 6.600763 2.935602 37 H 4.817782 2.736329 2.724472 4.588994 2.160331 38 H 6.862288 5.069999 4.650051 2.672326 3.405782 39 H 6.185084 5.878838 4.636388 2.673430 3.405573 40 H 3.774807 4.025583 2.684692 4.598870 2.150006 41 H 4.927425 7.185820 6.345013 9.879738 6.994638 42 H 7.640291 10.040517 9.641591 14.004927 10.652594 43 H 6.486260 8.714649 8.629117 13.629442 9.850481 44 H 3.346436 5.072529 4.942836 9.818255 6.063557 45 H 2.568043 3.920094 3.501856 8.053050 4.426045 46 H 2.756481 4.792962 4.176457 8.557153 5.071389 47 H 2.695913 4.495577 4.397026 9.427596 5.582289 48 H 3.437557 5.712126 5.400465 10.232181 6.522800 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040626 9.090362 9.055535 7.963860 6.748018 27 C 8.745387 9.665186 9.434402 8.229465 7.135698 28 C 10.127227 11.051304 10.803436 9.580479 8.506793 29 C 10.857411 11.880516 11.761691 10.597310 9.443616 30 C 10.304805 11.424979 11.467216 10.398952 9.160075 31 C 8.941132 10.082191 10.179491 9.159763 7.891899 32 H 8.018087 8.471251 8.183287 7.399788 6.885555 33 H 9.083717 10.056159 10.119604 9.224241 8.159555 34 H 5.164889 6.049787 5.881162 4.765461 3.585610 35 H 6.797226 8.069099 8.395336 7.546516 6.170303 36 H 2.925426 4.245403 5.260432 5.277676 4.281509 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335556 9.140741 8.776180 7.516158 6.523545 42 H 11.936906 12.950520 12.805822 11.622208 10.488567 43 H 11.010272 12.182471 12.310679 11.291808 10.020992 44 H 7.008294 8.169242 8.490661 7.734555 6.499960 45 H 5.359722 6.452207 6.740484 6.028878 4.845864 46 H 6.428543 7.414048 7.283368 6.127347 4.895864 47 H 6.782587 7.935655 8.076637 7.110011 5.797879 48 H 7.827483 8.928380 8.918385 7.807344 6.525321 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544910 5.476030 6.264503 7.038949 7.092955 33 H 3.034792 3.512284 3.880237 3.869218 3.431275 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741189 4.020843 4.968498 5.019569 4.063752 36 H 7.287574 8.329531 9.607630 10.007325 9.163337 37 H 8.326076 9.169383 10.532864 11.146644 10.470395 38 H 10.063535 10.683250 12.069418 12.867049 12.364898 39 H 8.202725 8.286542 9.590010 10.701505 10.643159 40 H 5.939834 6.211948 7.563736 8.552748 8.362304 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983140 4.909240 4.960305 4.027794 45 H 3.456949 4.471114 5.687871 6.111807 5.415214 46 H 3.349253 3.698029 4.806171 5.522576 5.295064 47 H 4.008993 4.733385 5.660673 5.994466 5.439583 48 H 2.668674 3.179045 3.942082 4.286197 3.917008 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928644 4.897663 0.000000 35 H 2.794232 7.125438 4.732065 3.525414 0.000000 36 H 7.802117 8.839818 8.525026 5.301009 5.200430 37 H 9.088619 8.481628 9.249708 5.693054 6.803272 38 H 11.008763 9.237460 10.896700 7.073171 8.938335 39 H 9.476091 7.437680 9.508799 5.044953 8.090192 40 H 7.150069 6.496205 7.571723 2.796170 5.628854 41 H 3.371672 5.128909 4.093398 3.183355 4.515382 42 H 3.388311 7.799568 4.631031 6.936516 6.026700 43 H 2.134223 7.888149 3.953950 6.557565 4.531529 44 H 2.794356 5.163904 2.704166 3.625319 2.586076 45 H 4.097226 4.597396 3.802839 2.518763 3.093427 46 H 4.291471 7.307733 6.166829 2.638698 3.062680 47 H 4.444625 8.538643 6.761852 3.911807 2.516202 48 H 3.115906 7.775864 5.644766 3.736518 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307208 0.000000 38 H 4.710554 2.465338 0.000000 39 H 6.291948 4.959200 4.300408 0.000000 40 H 4.750632 4.297056 4.959206 2.480373 0.000000 41 H 8.262569 8.872381 10.181820 7.468443 5.552304 42 H 11.069558 12.229755 13.941295 11.687641 9.578449 43 H 9.649583 11.089890 13.088991 11.590477 9.267752 44 H 5.959283 7.005623 8.971275 8.264040 6.072811 45 H 4.826609 5.466908 7.273176 6.602216 4.538097 46 H 5.805943 6.864306 8.441843 6.355360 4.009990 47 H 5.389062 6.971833 8.869968 7.526371 5.130826 48 H 6.710911 8.106944 9.920522 8.073288 5.681881 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957380 4.500024 0.000000 45 H 4.551775 7.167040 6.063529 1.778651 0.000000 46 H 3.526548 6.486305 6.131793 4.755638 4.373536 47 H 4.898590 6.915771 6.024331 4.920833 4.846717 48 H 3.518228 5.189467 4.628744 4.444701 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459657687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000006 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1630 133. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000058 -0.000003615 -0.000001604 2 9 -0.000001057 -0.000001538 -0.000000376 3 9 0.000001615 0.000003775 0.000001230 4 8 0.000000684 0.000000907 0.000000407 5 7 -0.000002479 0.000000927 0.000001227 6 7 -0.000002518 0.000001784 0.000001556 7 7 -0.000003501 0.000002790 0.000002715 8 7 0.000000701 -0.000001161 -0.000000780 9 7 0.000001111 0.000001274 0.000000143 10 6 -0.000003087 0.000002698 0.000002208 11 6 -0.000003182 0.000001374 0.000001652 12 6 -0.000001649 -0.000000407 0.000000422 13 6 -0.000000215 0.000000163 0.000000115 14 6 0.000000980 -0.000001235 -0.000000894 15 6 0.000002319 -0.000000953 -0.000001132 16 6 0.000000533 -0.000002173 -0.000000951 17 6 -0.000000054 -0.000003456 -0.000001545 18 6 0.000000383 -0.000001783 -0.000001157 19 6 0.000001151 0.000000732 0.000000126 20 6 0.000000562 -0.000001239 -0.000000775 21 6 -0.000000029 -0.000001956 -0.000000882 22 6 0.000000026 -0.000001240 -0.000000708 23 6 0.000000933 -0.000000007 -0.000000292 24 6 0.000001383 0.000000806 -0.000000169 25 6 0.000001369 0.000000064 -0.000000411 26 6 0.000000182 0.000000674 0.000000151 27 6 0.000000934 0.000001876 0.000000637 28 6 0.000000807 0.000002439 0.000000939 29 6 0.000000447 0.000001734 0.000000567 30 6 -0.000000218 0.000000250 0.000000256 31 6 -0.000000478 -0.000000212 -0.000000023 32 1 -0.000003474 0.000003609 0.000002807 33 1 -0.000003043 0.000001154 0.000001391 34 1 0.000000593 0.000000783 0.000000076 35 1 0.000000202 -0.000002081 -0.000001087 36 1 -0.000000152 -0.000004208 -0.000001917 37 1 -0.000000646 -0.000002980 -0.000001191 38 1 -0.000000349 -0.000001839 -0.000000731 39 1 0.000002092 0.000001791 0.000000173 40 1 0.000001796 0.000000631 -0.000000282 41 1 0.000001202 0.000002646 0.000000845 42 1 0.000000504 0.000002080 0.000000840 43 1 -0.000000743 -0.000000392 0.000000056 44 1 -0.000002295 -0.000001080 0.000000142 45 1 -0.000001883 -0.000000691 0.000000289 46 1 0.000002913 -0.000000137 -0.000001010 47 1 0.000002946 -0.000001921 -0.000001857 48 1 0.000002623 -0.000000657 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001582 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 0.000000045 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -1.09D-11 DEPred=-1.99D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 3.14D-05 DXMaxT set to 1.06D-01 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00130 0.00271 0.00320 0.00366 0.00626 Eigenvalues --- 0.00982 0.01094 0.01188 0.01204 0.01608 Eigenvalues --- 0.01686 0.01795 0.01868 0.02078 0.02100 Eigenvalues --- 0.02144 0.02152 0.02160 0.02186 0.02193 Eigenvalues --- 0.02206 0.02211 0.02222 0.02229 0.02234 Eigenvalues --- 0.02250 0.02258 0.02267 0.02295 0.02349 Eigenvalues --- 0.02416 0.02486 0.02872 0.03530 0.04536 Eigenvalues --- 0.04631 0.05105 0.05251 0.05520 0.05657 Eigenvalues --- 0.05706 0.06088 0.06648 0.06823 0.07336 Eigenvalues --- 0.07519 0.08410 0.08881 0.09519 0.12207 Eigenvalues --- 0.13509 0.15573 0.15844 0.15940 0.15975 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16026 0.16243 0.16642 0.17027 Eigenvalues --- 0.18654 0.19088 0.20672 0.21571 0.22031 Eigenvalues --- 0.22465 0.22903 0.23293 0.23537 0.23683 Eigenvalues --- 0.24504 0.24625 0.24849 0.24902 0.25007 Eigenvalues --- 0.25068 0.25141 0.25899 0.25987 0.26302 Eigenvalues --- 0.28214 0.29385 0.29473 0.30496 0.31485 Eigenvalues --- 0.31976 0.33200 0.34180 0.34509 0.34614 Eigenvalues --- 0.34646 0.34689 0.34936 0.35328 0.35402 Eigenvalues --- 0.35486 0.35511 0.35541 0.35567 0.35601 Eigenvalues --- 0.35622 0.35815 0.36086 0.36135 0.37882 Eigenvalues --- 0.38242 0.39078 0.39909 0.42109 0.42540 Eigenvalues --- 0.43320 0.43496 0.45365 0.45823 0.46278 Eigenvalues --- 0.46458 0.47020 0.47300 0.47341 0.47729 Eigenvalues --- 0.48045 0.49059 0.50251 0.50820 0.51846 Eigenvalues --- 0.52998 0.53902 0.54089 0.56201 0.59922 Eigenvalues --- 0.65122 0.65907 1.29010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.34183498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84077 0.15923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.522243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962863 7.941691 6.658598 2 9 0 -2.021702 10.798209 2.891777 3 9 0 2.340170 9.548774 -0.065733 4 8 0 1.107786 8.410818 4.429562 5 7 0 1.137110 11.162265 5.060787 6 7 0 2.176237 10.890435 5.875292 7 7 0 2.718734 12.534298 4.423064 8 7 0 -0.480993 7.355503 6.489418 9 7 0 3.709318 4.232303 12.048012 10 6 0 3.097562 11.737437 5.457417 11 6 0 1.479966 12.138125 4.199632 12 6 0 -0.086324 10.389866 5.134537 13 6 0 -0.045579 9.171310 4.177169 14 6 0 -1.328647 8.303227 4.362001 15 6 0 -1.298304 7.074204 3.443597 16 6 0 -1.460451 7.856824 5.794842 17 6 0 -2.194784 7.253677 8.031967 18 6 0 -0.875197 7.013574 7.768236 19 6 0 2.936686 4.705248 11.327128 20 6 0 0.108125 6.427769 8.697543 21 6 0 -0.141843 6.380013 10.075020 22 6 0 0.780161 5.813351 10.940736 23 6 0 1.975526 5.291959 10.432132 24 6 0 2.241545 5.342649 9.059762 25 6 0 1.310132 5.908385 8.201733 26 6 0 0.055297 9.666602 2.739413 27 6 0 1.169655 9.361779 1.958935 28 6 0 1.256993 9.855273 0.666166 29 6 0 0.273918 10.652388 0.102191 30 6 0 -0.842610 10.962895 0.872026 31 6 0 -0.929583 10.468174 2.162357 32 1 0 4.074012 11.786720 5.917622 33 1 0 0.802412 12.521197 3.448696 34 1 0 0.991282 7.991011 5.300422 35 1 0 -2.195756 8.921210 4.114648 36 1 0 -2.751477 7.047867 8.934009 37 1 0 -1.055079 6.804012 10.478674 38 1 0 0.586016 5.779418 12.006713 39 1 0 3.170487 4.938031 8.674134 40 1 0 1.505507 5.945628 7.136330 41 1 0 1.963384 8.748363 2.365259 42 1 0 0.385683 11.017534 -0.911555 43 1 0 -1.644747 11.582274 0.488372 44 1 0 -0.932483 11.037356 4.898129 45 1 0 -0.174727 10.048375 6.167508 46 1 0 -0.407970 6.477757 3.652730 47 1 0 -2.183998 6.456649 3.607622 48 1 0 -1.277945 7.380581 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820209 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664639 4.225886 4.798061 0.000000 5 N 5.452969 3.849057 5.507441 2.823077 0.000000 6 N 5.976538 5.150977 6.092840 3.062715 1.347996 7 N 7.640039 5.275470 5.404254 4.426995 2.188767 8 N 2.555762 5.212392 7.465882 2.807296 4.376149 9 N 9.344695 12.640900 13.299708 9.070211 10.171624 10 C 7.251156 5.802717 5.989079 4.010248 2.081228 11 C 6.587510 3.970836 5.063400 3.752892 1.345897 12 C 4.073180 2.990385 5.799838 2.416510 1.448734 13 C 4.022437 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883573 2.439743 3.839578 15 C 3.722838 3.833540 5.628267 2.923685 5.025812 16 C 1.735085 4.170676 7.187055 2.960868 4.267564 17 C 1.717396 6.246217 9.560650 5.022277 5.933506 18 C 2.539891 6.278359 8.839508 4.126894 5.347083 19 C 8.189896 11.526705 12.394065 8.040680 9.175978 20 C 3.984999 7.572571 9.566489 4.811181 6.058074 21 C 4.697758 8.640214 10.910375 6.128371 7.046147 22 C 6.072624 9.873449 11.727292 7.017803 7.956890 23 C 6.756354 10.156454 11.333958 6.819904 8.000923 24 C 6.293367 9.272672 10.048675 5.669023 7.146992 25 C 4.977357 7.950291 9.091997 4.531268 6.123621 26 C 5.238761 2.370164 3.619858 2.354003 2.965822 27 C 6.417256 3.621917 2.346136 2.648047 3.586682 28 C 7.574841 4.073367 1.342717 4.033840 4.586425 29 C 7.798148 3.615651 2.348522 4.944301 5.058928 30 C 6.863495 2.344520 3.606829 4.793037 4.637323 31 C 5.543783 1.354142 4.062138 3.677473 3.626828 32 H 8.053006 6.876818 6.619301 4.733871 3.122419 33 H 6.741857 3.354768 4.852959 4.236811 2.134843 34 H 4.181188 4.770745 5.748195 0.973760 3.183637 35 H 2.831888 2.246961 6.200326 3.357538 4.126197 36 H 2.453793 7.148860 10.638362 6.086180 6.859390 37 H 4.418929 8.628382 11.412535 6.622051 7.290649 38 H 6.772909 10.727093 12.768283 8.038018 8.804808 39 H 7.120557 9.733251 9.916333 5.859298 7.478769 40 H 4.917197 7.348808 8.096236 3.682653 5.626446 41 H 6.584177 4.512206 2.586957 2.259941 3.711539 42 H 8.830673 4.506544 2.587024 5.986981 6.021168 43 H 7.284433 2.556015 4.507962 5.759128 5.368624 44 H 4.099370 2.295438 6.129116 3.358713 2.079730 45 H 3.528879 3.834577 6.740000 2.710514 2.046093 46 H 4.207829 4.674343 5.550710 2.576375 5.129767 47 H 3.481442 4.403171 6.597187 3.915381 5.940056 48 H 4.618360 3.532678 4.883508 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464724 6.428685 0.000000 9 N 9.207797 11.315662 7.629616 0.000000 10 C 1.319421 1.359553 5.750863 10.006859 0.000000 11 C 2.202126 1.319630 5.653490 11.360858 2.087867 12 C 2.432790 3.601824 3.346465 10.005929 3.472366 13 C 3.282603 4.360227 2.972076 10.022136 4.254807 14 C 4.611714 5.855509 2.478427 10.051282 5.708333 15 C 5.705190 6.848984 3.166094 10.353194 6.717504 16 C 4.736535 6.420757 1.301190 8.886269 5.995706 17 C 6.081372 8.065470 2.308010 7.753434 7.398739 18 C 5.284368 7.388161 1.381191 6.860738 6.590720 19 C 8.279936 10.440672 6.489053 1.157718 9.161391 20 C 5.670765 7.897858 2.466489 5.386493 6.901285 21 C 6.584460 8.831915 3.731373 4.830817 7.779331 22 C 7.306472 9.560818 4.876779 3.507953 8.398329 23 C 7.221358 9.439954 5.083079 2.596146 8.218938 24 C 6.397112 8.570093 4.250936 3.509539 7.389382 25 C 5.566263 7.756625 2.869547 4.833136 6.686107 26 C 3.978679 4.260546 4.437490 11.381277 4.575071 27 C 4.322944 4.305398 5.222552 11.599607 4.647574 28 C 5.389950 4.840263 6.571127 12.929737 5.466839 29 C 6.083106 5.309299 7.227448 13.990071 6.150508 30 C 5.843917 5.268999 6.685741 13.817510 6.095136 31 C 4.859044 4.763390 5.349150 12.575041 5.355963 32 H 2.099207 2.151594 6.380494 9.735703 1.080589 33 H 3.230347 2.149850 6.130049 12.292440 3.149119 34 H 3.184533 4.939161 1.996290 8.188136 4.300787 35 H 5.108037 6.107515 3.321352 10.945045 6.144378 36 H 6.957258 8.965085 3.350487 7.704952 8.263777 37 H 6.952078 9.151408 4.067909 5.637020 8.172890 38 H 8.139142 10.377313 5.836360 3.485726 9.203214 39 H 6.652305 8.716591 4.893921 3.488759 7.522268 40 H 5.146962 7.228022 2.520402 5.649503 6.236862 41 H 4.117537 4.374748 4.992366 10.825839 4.447737 42 H 7.020223 6.016798 8.302770 15.001209 6.959623 43 H 6.640593 5.952153 7.431855 14.707595 6.870588 44 H 3.261989 3.974659 4.036346 10.907607 4.128460 45 H 2.514257 4.194641 2.729283 9.137441 3.750338 46 H 5.575807 6.859401 2.970280 9.616386 6.573422 47 H 6.619096 7.851086 3.465965 10.531812 7.694371 48 H 6.029974 6.829784 4.171009 11.311883 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956439 2.519247 1.506546 2.483373 17 C 7.214458 4.761973 4.812055 3.914128 4.678571 18 C 6.674035 4.354083 4.270815 3.670322 4.345711 19 C 10.400523 8.933177 8.942121 8.924769 9.257276 20 C 7.397386 5.332076 5.290031 4.937467 5.477214 21 C 8.384885 6.363205 6.525738 6.143764 6.767206 22 C 9.270112 7.443604 7.596287 7.343453 7.881425 23 C 9.271441 7.635731 7.632744 7.538685 7.920478 24 C 8.389240 6.804466 6.612813 6.601534 6.860767 25 C 7.406437 5.607268 5.355534 5.238508 5.550039 26 C 3.204738 2.505950 1.524018 2.531182 3.008096 27 C 3.581216 3.566356 2.536460 3.624468 3.678049 28 C 4.212661 4.696449 3.806788 4.770071 4.688071 29 C 4.522277 5.052049 4.347541 5.121792 5.142011 30 C 4.224747 4.366845 3.843046 4.414747 4.684288 31 C 3.570035 3.090481 2.553975 3.112022 3.646446 32 H 3.131142 4.457894 5.180789 6.613880 7.562433 33 H 1.081539 2.859105 3.531501 4.813191 5.838045 34 H 4.318461 2.635007 1.931291 2.521941 3.087158 35 H 4.885355 2.765290 2.165576 1.093144 2.160361 36 H 8.138191 5.719089 5.870130 4.950114 5.679527 37 H 8.620068 6.508198 6.806773 6.303663 7.044464 38 H 10.108552 8.302715 8.556028 8.275093 8.863075 39 H 8.644095 7.270356 6.963220 7.082460 7.203600 40 H 6.853602 5.127607 4.644085 4.613849 4.771930 41 H 3.884469 3.816377 2.738217 3.875899 3.821548 42 H 5.345784 6.096884 5.430436 6.173879 6.111711 43 H 4.883263 5.043548 4.687996 5.084985 5.401488 44 H 2.742170 1.091383 2.188267 2.814221 4.237460 45 H 3.313245 1.091540 2.178847 2.763500 4.186623 46 H 5.991924 4.195689 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240167 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609429 5.703028 0.000000 20 C 3.595594 2.535449 1.474348 4.228777 0.000000 21 C 4.715890 3.025214 2.502091 3.721552 1.400788 22 C 5.972968 4.402928 3.774321 2.455155 2.420962 23 C 6.315767 5.196211 4.264612 1.438429 2.790349 24 C 5.539454 4.938563 3.764852 2.455697 2.420779 25 C 4.155197 3.758067 2.486971 3.723078 1.400146 26 C 3.861144 6.236682 5.761375 10.327936 6.781751 27 C 4.888407 7.255705 6.591166 10.609840 7.425907 28 C 6.138535 8.540380 7.941089 11.958271 8.807423 29 C 6.574914 8.973688 8.563276 12.979138 9.578882 30 C 5.853506 8.176273 7.947070 12.757366 9.094503 31 C 4.505099 6.810731 6.585067 11.495755 7.753088 32 H 6.788920 8.019772 7.120560 8.983514 7.223198 33 H 5.690459 7.598442 7.197687 11.301056 8.072316 34 H 2.504686 4.260988 3.244878 7.134564 3.842411 35 H 2.120529 4.257471 4.328008 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600763 2.935602 37 H 4.817781 2.736330 2.724472 4.588995 2.160331 38 H 6.862287 5.069999 4.650051 2.672326 3.405781 39 H 6.185083 5.878837 4.636388 2.673430 3.405573 40 H 3.774806 4.025582 2.684691 4.598870 2.150006 41 H 4.927426 7.185821 6.345014 9.879736 6.994638 42 H 7.640292 10.040519 9.641592 14.004925 10.652594 43 H 6.486260 8.714650 8.629117 13.629440 9.850481 44 H 3.346435 5.072531 4.942835 9.818253 6.063556 45 H 2.568046 3.920099 3.501858 8.053048 4.426045 46 H 2.756480 4.792960 4.176457 8.557154 5.071389 47 H 2.695912 4.495575 4.397026 9.427597 5.582290 48 H 3.437557 5.712125 5.400465 10.232181 6.522801 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040625 9.090361 9.055534 7.963859 6.748018 27 C 8.745386 9.665185 9.434401 8.229465 7.135698 28 C 10.127226 11.051303 10.803435 9.580478 8.506793 29 C 10.857410 11.880515 11.761690 10.597309 9.443616 30 C 10.304804 11.424978 11.467215 10.398952 9.160075 31 C 8.941131 10.082189 10.179491 9.159763 7.891899 32 H 8.018096 8.471261 8.183298 7.399799 6.885566 33 H 9.083717 10.056160 10.119607 9.224245 8.159560 34 H 5.164888 6.049786 5.881161 4.765460 3.585610 35 H 6.797225 8.069098 8.395335 7.546515 6.170302 36 H 2.925427 4.245403 5.260431 5.277675 4.281508 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335554 9.140739 8.776178 7.516158 6.523545 42 H 11.936905 12.950519 12.805820 11.622207 10.488567 43 H 11.010271 12.182470 12.310678 11.291807 10.020992 44 H 7.008292 8.169240 8.490659 7.734554 6.499959 45 H 5.359721 6.452205 6.740482 6.028877 4.845864 46 H 6.428544 7.414049 7.283368 6.127348 4.895864 47 H 6.782588 7.935656 8.076638 7.110011 5.797879 48 H 7.827483 8.928380 8.918385 7.807344 6.525321 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544906 5.476023 6.264493 7.038939 7.092947 33 H 3.034794 3.512289 3.880241 3.869219 3.431273 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063752 36 H 7.287576 8.329532 9.607631 10.007327 9.163339 37 H 8.326074 9.169382 10.532862 11.146642 10.470394 38 H 10.063534 10.683248 12.069417 12.867047 12.364897 39 H 8.202725 8.286542 9.590010 10.701504 10.643159 40 H 5.939834 6.211948 7.563736 8.552749 8.362304 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983140 4.909240 4.960306 4.027795 45 H 3.456949 4.471114 5.687871 6.111807 5.415214 46 H 3.349253 3.698030 4.806171 5.522576 5.295063 47 H 4.008993 4.733386 5.660674 5.994466 5.439583 48 H 2.668674 3.179046 3.942083 4.286197 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393476 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435484 4.928648 4.897667 0.000000 35 H 2.794232 7.125437 4.732062 3.525414 0.000000 36 H 7.802119 8.839831 8.525029 5.301011 5.200430 37 H 9.088617 8.481637 9.249706 5.693053 6.803271 38 H 11.008761 9.237469 10.896699 7.073169 8.938333 39 H 9.476091 7.437692 9.508805 5.044953 8.090191 40 H 7.150069 6.496216 7.571730 2.796171 5.628854 41 H 3.371672 5.128903 4.093405 3.183355 4.515383 42 H 3.388311 7.799556 4.631032 6.936516 6.026701 43 H 2.134222 7.888141 3.953946 6.557565 4.531529 44 H 2.794356 5.163904 2.704163 3.625318 2.586073 45 H 4.097227 4.597398 3.802839 2.518762 3.093427 46 H 4.291470 7.307734 6.166832 2.638699 3.062679 47 H 4.444624 8.538645 6.761852 3.911809 2.516202 48 H 3.115905 7.775863 5.644767 3.736519 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307210 0.000000 38 H 4.710555 2.465338 0.000000 39 H 6.291947 4.959200 4.300408 0.000000 40 H 4.750631 4.297056 4.959206 2.480373 0.000000 41 H 8.262570 8.872380 10.181818 7.468442 5.552305 42 H 11.069560 12.229754 13.941293 11.687640 9.578449 43 H 9.649585 11.089889 13.088989 11.590477 9.267752 44 H 5.959286 7.005620 8.971272 8.264039 6.072811 45 H 4.826615 5.466907 7.273173 6.602216 4.538099 46 H 5.805941 6.864306 8.441843 6.355361 4.009990 47 H 5.389060 6.971834 8.869969 7.526371 5.130826 48 H 6.710910 8.106944 9.920522 8.073288 5.681881 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957381 4.500024 0.000000 45 H 4.551774 7.167040 6.063530 1.778651 0.000000 46 H 3.526549 6.486305 6.131792 4.755636 4.373536 47 H 4.898591 6.915771 6.024329 4.920831 4.846719 48 H 3.518230 5.189468 4.628743 4.444699 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458760708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1313. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 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 -0.000000035 -0.000003750 -0.000001718 2 9 -0.000001018 -0.000001540 -0.000000369 3 9 0.000001598 0.000003763 0.000001259 4 8 0.000000617 0.000000979 0.000000416 5 7 -0.000002304 0.000000961 0.000001172 6 7 -0.000002600 0.000001702 0.000001738 7 7 -0.000003532 0.000002701 0.000002358 8 7 0.000000735 -0.000001197 -0.000000777 9 7 0.000001227 0.000001249 0.000000257 10 6 -0.000003288 0.000002776 0.000002345 11 6 -0.000002995 0.000001575 0.000001644 12 6 -0.000001749 -0.000000317 0.000000423 13 6 -0.000000092 0.000000038 0.000000088 14 6 0.000000749 -0.000001300 -0.000000918 15 6 0.000002394 -0.000000979 -0.000001219 16 6 0.000000570 -0.000001824 -0.000001021 17 6 0.000000073 -0.000003228 -0.000001570 18 6 0.000000359 -0.000001994 -0.000001113 19 6 0.000000860 0.000000837 -0.000000156 20 6 0.000000547 -0.000001254 -0.000000812 21 6 -0.000000044 -0.000001990 -0.000000805 22 6 0.000000136 -0.000001344 -0.000000658 23 6 0.000000993 -0.000000004 -0.000000232 24 6 0.000001502 0.000000775 -0.000000026 25 6 0.000001421 0.000000094 -0.000000395 26 6 0.000000090 0.000000625 0.000000204 27 6 0.000000861 0.000001947 0.000000624 28 6 0.000000920 0.000002455 0.000000872 29 6 0.000000356 0.000001673 0.000000662 30 6 -0.000000242 0.000000291 0.000000209 31 6 -0.000000436 -0.000000238 0.000000012 32 1 -0.000003490 0.000003600 0.000002824 33 1 -0.000003012 0.000001086 0.000001484 34 1 0.000000584 0.000000758 0.000000091 35 1 0.000000236 -0.000002121 -0.000001070 36 1 -0.000000155 -0.000004177 -0.000001915 37 1 -0.000000662 -0.000003024 -0.000001206 38 1 -0.000000374 -0.000001860 -0.000000780 39 1 0.000002068 0.000001840 0.000000173 40 1 0.000001801 0.000000651 -0.000000265 41 1 0.000001224 0.000002617 0.000000840 42 1 0.000000513 0.000002086 0.000000822 43 1 -0.000000712 -0.000000389 0.000000051 44 1 -0.000002259 -0.000001099 0.000000204 45 1 -0.000001890 -0.000000736 0.000000251 46 1 0.000002911 -0.000000173 -0.000001003 47 1 0.000002951 -0.000001909 -0.000001850 48 1 0.000002596 -0.000000633 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004177 RMS 0.000001582 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 0.000000051 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= -5.73D-11 DEPred=-2.52D-12 R= 2.27D+01 Trust test= 2.27D+01 RLast= 1.71D-05 DXMaxT set to 1.06D-01 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00133 0.00155 0.00322 0.00340 0.00572 Eigenvalues --- 0.00966 0.01072 0.01191 0.01358 0.01622 Eigenvalues --- 0.01678 0.01796 0.01869 0.02089 0.02101 Eigenvalues --- 0.02150 0.02158 0.02185 0.02193 0.02202 Eigenvalues --- 0.02208 0.02211 0.02224 0.02232 0.02233 Eigenvalues --- 0.02252 0.02266 0.02269 0.02298 0.02368 Eigenvalues --- 0.02391 0.02490 0.02906 0.03680 0.04575 Eigenvalues --- 0.04811 0.05144 0.05438 0.05558 0.05664 Eigenvalues --- 0.05750 0.06152 0.06576 0.06852 0.07489 Eigenvalues --- 0.07709 0.08308 0.08907 0.09599 0.12815 Eigenvalues --- 0.15367 0.15503 0.15953 0.15972 0.15989 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16006 Eigenvalues --- 0.16022 0.16040 0.16278 0.16908 0.17182 Eigenvalues --- 0.18787 0.19813 0.20674 0.22018 0.22173 Eigenvalues --- 0.22862 0.22923 0.23274 0.23529 0.24069 Eigenvalues --- 0.24182 0.24622 0.24827 0.24950 0.24991 Eigenvalues --- 0.25089 0.25173 0.25627 0.25995 0.26531 Eigenvalues --- 0.28595 0.29352 0.29421 0.30118 0.30619 Eigenvalues --- 0.32731 0.33185 0.34152 0.34540 0.34645 Eigenvalues --- 0.34692 0.34726 0.34964 0.35347 0.35416 Eigenvalues --- 0.35492 0.35535 0.35542 0.35573 0.35609 Eigenvalues --- 0.35635 0.35819 0.36040 0.36134 0.37972 Eigenvalues --- 0.39218 0.39359 0.39986 0.42132 0.42548 Eigenvalues --- 0.43360 0.43627 0.45816 0.46058 0.46421 Eigenvalues --- 0.46795 0.47041 0.47331 0.47500 0.47752 Eigenvalues --- 0.48080 0.49240 0.50245 0.51702 0.52301 Eigenvalues --- 0.53119 0.54058 0.54207 0.56362 0.60044 Eigenvalues --- 0.65091 0.66420 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.66341457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33778 0.66222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 0.00000 -0.00000 0.00000 -0.00000 2.06242 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D100 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 0.00000 0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13027 0.00000 0.00000 -0.00000 -0.00000 -3.13027 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D110 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.939802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962857 7.941709 6.658605 2 9 0 -2.021705 10.798204 2.891771 3 9 0 2.340172 9.548771 -0.065732 4 8 0 1.107787 8.410824 4.429566 5 7 0 1.137106 11.162270 5.060787 6 7 0 2.176227 10.890446 5.875300 7 7 0 2.718731 12.534303 4.423067 8 7 0 -0.480992 7.355502 6.489418 9 7 0 3.709315 4.232283 12.048003 10 6 0 3.097553 11.737448 5.457427 11 6 0 1.479965 12.138126 4.199629 12 6 0 -0.086329 10.389871 5.134535 13 6 0 -0.045579 9.171312 4.177169 14 6 0 -1.328646 8.303226 4.362001 15 6 0 -1.298298 7.074201 3.443601 16 6 0 -1.460449 7.856828 5.794844 17 6 0 -2.194779 7.253694 8.031974 18 6 0 -0.875195 7.013580 7.768239 19 6 0 2.936683 4.705233 11.327121 20 6 0 0.108126 6.427770 8.697543 21 6 0 -0.141839 6.380013 10.075020 22 6 0 0.780163 5.813346 10.940735 23 6 0 1.975525 5.291950 10.432128 24 6 0 2.241543 5.342641 9.059757 25 6 0 1.310131 5.908381 8.201731 26 6 0 0.055298 9.666601 2.739412 27 6 0 1.169656 9.361779 1.958936 28 6 0 1.256994 9.855269 0.666165 29 6 0 0.273918 10.652381 0.102187 30 6 0 -0.842611 10.962888 0.872021 31 6 0 -0.929584 10.468170 2.162353 32 1 0 4.074001 11.786735 5.917638 33 1 0 0.802415 12.521193 3.448687 34 1 0 0.991282 7.991015 5.300425 35 1 0 -2.195756 8.921206 4.114646 36 1 0 -2.751470 7.047892 8.934018 37 1 0 -1.055074 6.804015 10.478677 38 1 0 0.586019 5.779412 12.006712 39 1 0 3.170482 4.938019 8.674128 40 1 0 1.505504 5.945625 7.136327 41 1 0 1.963386 8.748365 2.365262 42 1 0 0.385683 11.017525 -0.911559 43 1 0 -1.644749 11.582264 0.488364 44 1 0 -0.932488 11.037359 4.898123 45 1 0 -0.174735 10.048382 6.167506 46 1 0 -0.407963 6.477758 3.652738 47 1 0 -2.183991 6.456645 3.607626 48 1 0 -1.277938 7.380576 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820204 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664636 4.225886 4.798062 0.000000 5 N 5.452956 3.849059 5.507444 2.823075 0.000000 6 N 5.976521 5.150979 6.092851 3.062717 1.347996 7 N 7.640026 5.275475 5.404260 4.426992 2.188767 8 N 2.555762 5.212394 7.465881 2.807296 4.376152 9 N 9.344695 12.640905 13.299705 9.070212 10.171635 10 C 7.251141 5.802721 5.989092 4.010249 2.081228 11 C 6.587499 3.970840 5.063400 3.752888 1.345897 12 C 4.073169 2.990385 5.799839 2.416510 1.448734 13 C 4.022432 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883573 2.439743 3.839578 15 C 3.722845 3.833541 5.628266 2.923685 5.025812 16 C 1.735085 4.170676 7.187054 2.960867 4.267561 17 C 1.717396 6.246214 9.560648 5.022273 5.933495 18 C 2.539891 6.278360 8.839506 4.126893 5.347081 19 C 8.189896 11.526710 12.394063 8.040680 9.175988 20 C 3.984999 7.572573 9.566487 4.811180 6.058076 21 C 4.697758 8.640218 10.910374 6.128370 7.046149 22 C 6.072624 9.873454 11.727290 7.017802 7.956895 23 C 6.756354 10.156459 11.333955 6.819904 8.000932 24 C 6.293367 9.272675 10.048672 5.669023 7.147002 25 C 4.977357 7.950294 9.091994 4.531268 6.123627 26 C 5.238758 2.370164 3.619858 2.354003 2.965824 27 C 6.417254 3.621917 2.346136 2.648047 3.586685 28 C 7.574839 4.073367 1.342717 4.033840 4.586428 29 C 7.798145 3.615651 2.348522 4.944302 5.058932 30 C 6.863492 2.344520 3.606829 4.793038 4.637326 31 C 5.543779 1.354142 4.062138 3.677473 3.626831 32 H 8.052988 6.876822 6.619317 4.733873 3.122419 33 H 6.741848 3.354772 4.852951 4.236804 2.134843 34 H 4.181184 4.770745 5.748195 0.973760 3.183638 35 H 2.831888 2.246962 6.200326 3.357538 4.126199 36 H 2.453793 7.148856 10.638360 6.086176 6.859376 37 H 4.418929 8.628387 11.412534 6.622050 7.290649 38 H 6.772909 10.727099 12.768282 8.038017 8.804813 39 H 7.120558 9.733254 9.916330 5.859300 7.478780 40 H 4.917197 7.348809 8.096233 3.682655 5.626453 41 H 6.584175 4.512206 2.586957 2.259941 3.711540 42 H 8.830671 4.506544 2.587024 5.986981 6.021172 43 H 7.284430 2.556015 4.507961 5.759128 5.368627 44 H 4.099359 2.295438 6.129115 3.358713 2.079731 45 H 3.528863 3.834575 6.740001 2.710515 2.046093 46 H 4.207836 4.674344 5.550710 2.576375 5.129766 47 H 3.481454 4.403172 6.597186 3.915380 5.940056 48 H 4.618367 3.532680 4.883506 3.300181 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464727 6.428686 0.000000 9 N 9.207810 11.315672 7.629616 0.000000 10 C 1.319421 1.359553 5.750865 10.006870 0.000000 11 C 2.202126 1.319630 5.653492 11.360868 2.087868 12 C 2.432790 3.601824 3.346470 10.005940 3.472367 13 C 3.282605 4.360227 2.972078 10.022139 4.254809 14 C 4.611715 5.855510 2.478426 10.051281 5.708334 15 C 5.705192 6.848984 3.166089 10.353184 6.717505 16 C 4.736531 6.420754 1.301190 8.886269 5.995703 17 C 6.081357 8.065458 2.308010 7.753434 7.398724 18 C 5.284362 7.388156 1.381191 6.860738 6.590714 19 C 8.279946 10.440680 6.489053 1.157718 9.161400 20 C 5.670766 7.897857 2.466489 5.386493 6.901284 21 C 6.584458 8.831915 3.731374 4.830817 7.779328 22 C 7.306474 9.560821 4.876780 3.507953 8.398330 23 C 7.221366 9.439960 5.083078 2.596146 8.218944 24 C 6.397123 8.570100 4.250936 3.509539 7.389391 25 C 5.566271 7.756629 2.869546 4.833136 6.686113 26 C 3.978685 4.260550 4.437491 11.381279 4.575077 27 C 4.322952 4.305402 5.222552 11.599606 4.647583 28 C 5.389960 4.840269 6.571126 12.929736 5.466850 29 C 6.083115 5.309307 7.227448 13.990072 6.150519 30 C 5.843923 5.269007 6.685742 13.817512 6.095145 31 C 4.859049 4.763395 5.349152 12.575044 5.355970 32 H 2.099207 2.151594 6.380495 9.735713 1.080589 33 H 3.230347 2.149850 6.130052 12.292450 3.149119 34 H 3.184538 4.939160 1.996289 8.188137 4.300790 35 H 5.108037 6.107518 3.321353 10.945045 6.144380 36 H 6.957239 8.965070 3.350487 7.704953 8.263758 37 H 6.952072 9.151405 4.067910 5.637020 8.172884 38 H 8.139143 10.377315 5.836361 3.485726 9.203213 39 H 6.652321 8.716601 4.893919 3.488759 7.522282 40 H 5.146972 7.228028 2.520400 5.649503 6.236870 41 H 4.117545 4.374749 4.992365 10.825837 4.447745 42 H 7.020232 6.016807 8.302770 15.001209 6.959635 43 H 6.640599 5.952161 7.431856 14.707599 6.870597 44 H 3.261988 3.974659 4.036352 10.907620 4.128459 45 H 2.514255 4.194641 2.729290 9.137456 3.750337 46 H 5.575809 6.859400 2.970273 9.616372 6.573423 47 H 6.619097 7.851086 3.465959 10.531799 7.694372 48 H 6.029977 6.829785 4.171004 11.311873 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548381 1.560127 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956437 2.519246 1.506546 2.483373 17 C 7.214449 4.761966 4.812051 3.914128 4.678574 18 C 6.674033 4.354084 4.270814 3.670321 4.345709 19 C 10.400532 8.933188 8.942124 8.924768 9.257266 20 C 7.397388 5.332081 5.290032 4.937466 5.477208 21 C 8.384887 6.363210 6.525739 6.143764 6.767201 22 C 9.270117 7.443611 7.596289 7.343453 7.881419 23 C 9.271448 7.635740 7.632747 7.538684 7.920470 24 C 8.389247 6.804476 6.612815 6.601532 6.860757 25 C 7.406442 5.607276 5.355536 5.238506 5.550030 26 C 3.204738 2.505951 1.524018 2.531182 3.008096 27 C 3.581215 3.566356 2.536460 3.624468 3.678048 28 C 4.212662 4.696450 3.806789 4.770071 4.688071 29 C 4.522280 5.052050 4.347541 5.121792 5.142011 30 C 4.224751 4.366845 3.843046 4.414747 4.684288 31 C 3.570038 3.090481 2.553975 3.112022 3.646446 32 H 3.131142 4.457894 5.180792 6.613881 7.562435 33 H 1.081539 2.859105 3.531498 4.813191 5.838043 34 H 4.318460 2.635009 1.931291 2.521939 3.087154 35 H 4.885357 2.765291 2.165576 1.093144 2.160361 36 H 8.138179 5.719080 5.870125 4.950114 5.679532 37 H 8.620070 6.508201 6.806774 6.303665 7.044462 38 H 10.108557 8.302723 8.556030 8.275094 8.863070 39 H 8.644104 7.270366 6.963222 7.082458 7.203588 40 H 6.853607 5.127615 4.644087 4.613846 4.771920 41 H 3.884466 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096884 5.430436 6.173879 6.111711 43 H 4.883268 5.043548 4.687996 5.084985 5.401489 44 H 2.742172 1.091383 2.188267 2.814223 4.237461 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991922 4.195689 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240167 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609429 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228776 0.000000 21 C 4.715890 3.025214 2.502091 3.721552 1.400788 22 C 5.972968 4.402928 3.774321 2.455155 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539453 4.938564 3.764852 2.455697 2.420779 25 C 4.155197 3.758068 2.486971 3.723077 1.400146 26 C 3.861144 6.236679 5.761374 10.327938 6.781751 27 C 4.888407 7.255703 6.591164 10.609840 7.425906 28 C 6.138535 8.540378 7.941088 11.958270 8.807422 29 C 6.574913 8.973686 8.563275 12.979138 9.578881 30 C 5.853505 8.176270 7.947070 12.757368 9.094504 31 C 4.505099 6.810728 6.585067 11.495758 7.753089 32 H 6.788916 8.019755 7.120552 8.983522 7.223195 33 H 5.690457 7.598436 7.197687 11.301064 8.072319 34 H 2.504683 4.260983 3.244875 7.134565 3.842410 35 H 2.120529 4.257471 4.328009 9.804905 5.703337 36 H 3.489345 1.079789 2.209214 6.600764 2.935602 37 H 4.817783 2.736329 2.724472 4.588994 2.160331 38 H 6.862288 5.069999 4.650051 2.672326 3.405781 39 H 6.185082 5.878838 4.636388 2.673430 3.405573 40 H 3.774805 4.025583 2.684691 4.598870 2.150006 41 H 4.927425 7.185819 6.345012 9.879734 6.994636 42 H 7.640291 10.040517 9.641591 14.004925 10.652593 43 H 6.486260 8.714648 8.629117 13.629444 9.850482 44 H 3.346436 5.072526 4.942838 9.818265 6.063563 45 H 2.568043 3.920089 3.501858 8.053061 4.426052 46 H 2.756480 4.792963 4.176453 8.557141 5.071381 47 H 2.695913 4.495582 4.397024 9.427585 5.582283 48 H 3.437557 5.712128 5.400463 10.232171 6.522795 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040626 9.090363 9.055535 7.963860 6.748018 27 C 8.745386 9.665184 9.434400 8.229464 7.135697 28 C 10.127225 11.051302 10.803434 9.580477 8.506791 29 C 10.857411 11.880515 11.761690 10.597308 9.443615 30 C 10.304806 11.424980 11.467217 10.398953 9.160075 31 C 8.941134 10.082192 10.179493 9.159764 7.891899 32 H 8.018090 8.471259 8.183303 7.399809 6.885572 33 H 9.083721 10.056166 10.119614 9.224251 8.159563 34 H 5.164886 6.049786 5.881161 4.765461 3.585611 35 H 6.797227 8.069100 8.395336 7.546515 6.170301 36 H 2.925426 4.245403 5.260432 5.277676 4.281510 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335552 9.140737 8.776177 7.516156 6.523543 42 H 11.936906 12.950520 12.805820 11.622206 10.488565 43 H 11.010274 12.182473 12.310681 11.291809 10.020992 44 H 7.008300 8.169250 8.490670 7.734565 6.499968 45 H 5.359728 6.452215 6.740494 6.028890 4.845875 46 H 6.428537 7.414040 7.283356 6.127335 4.895853 47 H 6.782583 7.935649 8.076627 7.109999 5.797868 48 H 7.827480 8.928374 8.918376 7.807334 6.525313 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544913 5.476034 6.264508 7.038953 7.092958 33 H 3.034790 3.512282 3.880235 3.869216 3.431274 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741190 4.020844 4.968498 5.019569 4.063752 36 H 7.287573 8.329530 9.607629 10.007325 9.163336 37 H 8.326076 9.169382 10.532862 11.146644 10.470396 38 H 10.063536 10.683248 12.069417 12.867048 12.364900 39 H 8.202726 8.286541 9.590008 10.701503 10.643159 40 H 5.939834 6.211947 7.563734 8.552747 8.362303 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983139 4.909240 4.960305 4.027794 45 H 3.456949 4.471115 5.687872 6.111808 5.415214 46 H 3.349253 3.698030 4.806171 5.522576 5.295063 47 H 4.008993 4.733385 5.660673 5.994466 5.439583 48 H 2.668674 3.179045 3.942082 4.286197 3.917008 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978151 4.163943 0.000000 34 H 4.435484 4.928651 4.897664 0.000000 35 H 2.794232 7.125439 4.732064 3.525413 0.000000 36 H 7.802116 8.839809 8.525020 5.301006 5.200430 37 H 9.088620 8.481626 9.249710 5.693051 6.803275 38 H 11.008765 9.237465 10.896707 7.073168 8.938336 39 H 9.476092 7.437708 9.508812 5.044955 8.090190 40 H 7.150069 6.496226 7.571732 2.796173 5.628852 41 H 3.371672 5.128914 4.093396 3.183355 4.515382 42 H 3.388311 7.799571 4.631030 6.936516 6.026700 43 H 2.134222 7.888151 3.953949 6.557565 4.531529 44 H 2.794355 5.163904 2.704166 3.625321 2.586075 45 H 4.097227 4.597397 3.802840 2.518766 3.093426 46 H 4.291471 7.307736 6.166828 2.638694 3.062679 47 H 4.444624 8.538646 6.761851 3.911804 2.516202 48 H 3.115906 7.775868 5.644765 3.736516 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307207 0.000000 38 H 4.710554 2.465338 0.000000 39 H 6.291949 4.959200 4.300408 0.000000 40 H 4.750633 4.297056 4.959206 2.480373 0.000000 41 H 8.262568 8.872378 10.181816 7.468441 5.552303 42 H 11.069557 12.229755 13.941294 11.687638 9.578447 43 H 9.649582 11.089893 13.088994 11.590477 9.267751 44 H 5.959278 7.005627 8.971283 8.264050 6.072819 45 H 4.826603 5.466910 7.273182 6.602230 4.538109 46 H 5.805945 6.864302 8.441835 6.355346 4.009977 47 H 5.389068 6.971833 8.869963 7.526356 5.130813 48 H 6.710915 8.106943 9.920517 8.073276 5.681871 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957380 4.500023 0.000000 45 H 4.551775 7.167040 6.063529 1.778651 0.000000 46 H 3.526549 6.486306 6.131793 4.755637 4.373535 47 H 4.898590 6.915771 6.024330 4.920832 4.846717 48 H 3.518228 5.189467 4.628744 4.444700 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458226850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000015 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 468. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2286 269. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000003682 -0.000001758 2 9 -0.000001018 -0.000001542 -0.000000380 3 9 0.000001652 0.000003751 0.000001221 4 8 0.000000664 0.000000986 0.000000359 5 7 -0.000002303 0.000001072 0.000001216 6 7 -0.000002579 0.000001595 0.000001721 7 7 -0.000003464 0.000002824 0.000002412 8 7 0.000000634 -0.000001130 -0.000000721 9 7 0.000001188 0.000001282 0.000000233 10 6 -0.000003361 0.000002742 0.000002236 11 6 -0.000003085 0.000001433 0.000001701 12 6 -0.000001696 -0.000000411 0.000000394 13 6 -0.000000192 0.000000134 0.000000040 14 6 0.000000816 -0.000001266 -0.000000891 15 6 0.000002372 -0.000000976 -0.000001188 16 6 0.000000541 -0.000001948 -0.000001041 17 6 0.000000062 -0.000003365 -0.000001600 18 6 0.000000446 -0.000001962 -0.000001060 19 6 0.000001125 0.000000665 0.000000053 20 6 0.000000564 -0.000001259 -0.000000764 21 6 -0.000000055 -0.000001964 -0.000000962 22 6 0.000000060 -0.000001296 -0.000000631 23 6 0.000000862 0.000000074 -0.000000277 24 6 0.000001497 0.000000781 -0.000000178 25 6 0.000001303 0.000000129 -0.000000385 26 6 0.000000138 0.000000610 0.000000198 27 6 0.000000862 0.000001939 0.000000629 28 6 0.000000809 0.000002478 0.000000966 29 6 0.000000436 0.000001660 0.000000603 30 6 -0.000000246 0.000000292 0.000000214 31 6 -0.000000443 -0.000000234 0.000000069 32 1 -0.000003485 0.000003593 0.000002805 33 1 -0.000003012 0.000001135 0.000001486 34 1 0.000000612 0.000000739 0.000000127 35 1 0.000000233 -0.000002102 -0.000001068 36 1 -0.000000154 -0.000004192 -0.000001914 37 1 -0.000000650 -0.000003016 -0.000001205 38 1 -0.000000348 -0.000001863 -0.000000745 39 1 0.000002092 0.000001822 0.000000196 40 1 0.000001797 0.000000649 -0.000000255 41 1 0.000001220 0.000002625 0.000000830 42 1 0.000000507 0.000002092 0.000000829 43 1 -0.000000721 -0.000000384 0.000000051 44 1 -0.000002269 -0.000001085 0.000000194 45 1 -0.000001856 -0.000000702 0.000000247 46 1 0.000002902 -0.000000165 -0.000001013 47 1 0.000002943 -0.000001919 -0.000001855 48 1 0.000002598 -0.000000640 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004192 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 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= -1.77D-11 DEPred=-4.94D-12 R= 3.59D+00 Trust test= 3.59D+00 RLast= 3.39D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00138 0.00173 0.00321 0.00342 0.00666 Eigenvalues --- 0.00968 0.01068 0.01234 0.01349 0.01617 Eigenvalues --- 0.01679 0.01796 0.01866 0.02085 0.02101 Eigenvalues --- 0.02150 0.02158 0.02185 0.02189 0.02193 Eigenvalues --- 0.02207 0.02211 0.02221 0.02229 0.02233 Eigenvalues --- 0.02251 0.02265 0.02268 0.02298 0.02358 Eigenvalues --- 0.02401 0.02487 0.02854 0.03669 0.04569 Eigenvalues --- 0.04734 0.05130 0.05388 0.05551 0.05662 Eigenvalues --- 0.05698 0.06155 0.06546 0.06838 0.07396 Eigenvalues --- 0.07755 0.08364 0.08838 0.09546 0.12681 Eigenvalues --- 0.14757 0.15529 0.15883 0.15955 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16007 Eigenvalues --- 0.16023 0.16033 0.16257 0.16701 0.17057 Eigenvalues --- 0.18821 0.19347 0.20836 0.21830 0.22032 Eigenvalues --- 0.22548 0.22905 0.23328 0.23511 0.23878 Eigenvalues --- 0.24473 0.24627 0.24871 0.24927 0.24995 Eigenvalues --- 0.25067 0.25147 0.25605 0.25959 0.26105 Eigenvalues --- 0.28419 0.29328 0.29454 0.30490 0.31291 Eigenvalues --- 0.33156 0.33527 0.34102 0.34516 0.34638 Eigenvalues --- 0.34667 0.34719 0.34953 0.35345 0.35407 Eigenvalues --- 0.35489 0.35521 0.35540 0.35570 0.35615 Eigenvalues --- 0.35637 0.35809 0.36077 0.36226 0.37733 Eigenvalues --- 0.38719 0.38966 0.40104 0.42238 0.42549 Eigenvalues --- 0.43328 0.43535 0.45790 0.45910 0.46369 Eigenvalues --- 0.46548 0.47052 0.47301 0.47413 0.47745 Eigenvalues --- 0.48053 0.49283 0.50249 0.51615 0.52011 Eigenvalues --- 0.53009 0.54020 0.54118 0.56284 0.59764 Eigenvalues --- 0.64821 0.66270 1.29404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.65472388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37683794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65390 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87997 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56203 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14298 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21344 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92521 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91094 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98768 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00001 -0.00001 2.13497 A41 2.16035 0.00000 0.00000 0.00001 0.00001 2.16036 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 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-0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.247053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962884 7.941647 6.658585 2 9 0 -2.021703 10.798234 2.891786 3 9 0 2.340146 9.548760 -0.065743 4 8 0 1.107769 8.410803 4.429544 5 7 0 1.137143 11.162233 5.060784 6 7 0 2.176251 10.890400 5.875309 7 7 0 2.718799 12.534231 4.423063 8 7 0 -0.480998 7.355520 6.489422 9 7 0 3.709346 4.232382 12.048029 10 6 0 3.097596 11.737383 5.457438 11 6 0 1.480024 12.138079 4.199624 12 6 0 -0.086310 10.389862 5.134536 13 6 0 -0.045590 9.171308 4.177163 14 6 0 -1.328665 8.303235 4.362003 15 6 0 -1.298343 7.074218 3.443591 16 6 0 -1.460460 7.856826 5.794842 17 6 0 -2.194801 7.253636 8.031953 18 6 0 -0.875206 7.013566 7.768234 19 6 0 2.936707 4.705307 11.327140 20 6 0 0.108122 6.427774 8.697543 21 6 0 -0.141881 6.379945 10.075011 22 6 0 0.780130 5.813300 10.940730 23 6 0 1.975539 5.291999 10.432139 24 6 0 2.241595 5.342761 9.059780 25 6 0 1.310173 5.908479 8.201747 26 6 0 0.055284 9.666603 2.739411 27 6 0 1.169635 9.361771 1.958928 28 6 0 1.256974 9.855268 0.666160 29 6 0 0.273906 10.652395 0.102191 30 6 0 -0.842615 10.962914 0.872032 31 6 0 -0.929589 10.468190 2.162362 32 1 0 4.074041 11.786656 5.917655 33 1 0 0.802487 12.521146 3.448672 34 1 0 0.991273 7.991001 5.300409 35 1 0 -2.195771 8.921227 4.114662 36 1 0 -2.751499 7.047809 8.933987 37 1 0 -1.055155 6.803871 10.478657 38 1 0 0.585955 5.779310 12.006700 39 1 0 3.170571 4.938213 8.674161 40 1 0 1.505578 5.945777 7.136351 41 1 0 1.963358 8.748343 2.365245 42 1 0 0.385670 11.017543 -0.911554 43 1 0 -1.644746 11.582303 0.488381 44 1 0 -0.932455 11.037371 4.898133 45 1 0 -0.174713 10.048371 6.167506 46 1 0 -0.408019 6.477754 3.652719 47 1 0 -2.184048 6.456677 3.607613 48 1 0 -1.277981 7.380604 2.395327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820236 0.000000 3 F 8.713295 5.416077 0.000000 4 O 4.664648 4.225887 4.798053 0.000000 5 N 5.453014 3.849072 5.507431 2.823065 0.000000 6 N 5.976568 5.150993 6.092862 3.062727 1.347995 7 N 7.640085 5.275496 5.404239 4.426976 2.188767 8 N 2.555761 5.212392 7.465879 2.807294 4.376123 9 N 9.344700 12.640891 13.299702 9.070211 10.171562 10 C 7.251191 5.802740 5.989102 4.010251 2.081227 11 C 6.587561 3.970859 5.063373 3.752870 1.345897 12 C 4.073224 2.990391 5.799832 2.416509 1.448736 13 C 4.022452 2.864281 4.882260 1.404386 2.478593 14 C 2.841778 2.977726 5.883574 2.439743 3.839580 15 C 3.722810 3.833540 5.628267 2.923685 5.025810 16 C 1.735085 4.170684 7.187052 2.960866 4.267563 17 C 1.717396 6.246234 9.560649 5.022285 5.933534 18 C 2.539893 6.278368 8.839507 4.126900 5.347081 19 C 8.189901 11.526698 12.394059 8.040680 9.175922 20 C 3.985002 7.572574 9.566486 4.811185 6.058052 21 C 4.697758 8.640238 10.910396 6.128401 7.046180 22 C 6.072626 9.873466 11.727309 7.017828 7.956903 23 C 6.756358 10.156451 11.333953 6.819905 8.000876 24 C 6.293373 9.272650 10.048647 5.668996 7.146890 25 C 4.977363 7.950269 9.091968 4.531237 6.123522 26 C 5.238772 2.370164 3.619858 2.353999 2.965822 27 C 6.417261 3.621917 2.346136 2.648040 3.586674 28 C 7.574846 4.073367 1.342718 4.033832 4.586418 29 C 7.798157 3.615650 2.348523 4.944295 5.058928 30 C 6.863511 2.344520 3.606830 4.793033 4.637329 31 C 5.543800 1.354142 4.062139 3.677470 3.626834 32 H 8.053035 6.876842 6.619337 4.733881 3.122419 33 H 6.741911 3.354787 4.852895 4.236771 2.134841 34 H 4.181199 4.770748 5.748188 0.973761 3.183616 35 H 2.831887 2.246971 6.200333 3.357538 4.126205 36 H 2.453790 7.148880 10.638362 6.086189 6.859426 37 H 4.418927 8.628427 11.412575 6.622102 7.290736 38 H 6.772909 10.727121 12.768313 8.038055 8.804852 39 H 7.120564 9.733211 9.916283 5.859249 7.478619 40 H 4.917205 7.348767 8.096182 3.682582 5.626290 41 H 6.584177 4.512206 2.586956 2.259933 3.711526 42 H 8.830682 4.506544 2.587025 5.986974 6.021168 43 H 7.284455 2.556016 4.507961 5.759125 5.368634 44 H 4.099431 2.295446 6.129106 3.358713 2.079732 45 H 3.528928 3.834581 6.739995 2.710517 2.046092 46 H 4.207796 4.674349 5.550715 2.576382 5.129767 47 H 3.481400 4.403166 6.597185 3.915384 5.940056 48 H 4.618336 3.532674 4.883504 3.300175 5.219023 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464693 6.428653 0.000000 9 N 9.207717 11.315564 7.629620 0.000000 10 C 1.319421 1.359553 5.750830 10.006756 0.000000 11 C 2.202125 1.319630 5.653464 11.360783 2.087867 12 C 2.432790 3.601826 3.346450 10.005896 3.472368 13 C 3.282614 4.360225 2.972071 10.022129 4.254816 14 C 4.611720 5.855512 2.478430 10.051289 5.708339 15 C 5.705199 6.848980 3.166112 10.353228 6.717511 16 C 4.736530 6.420755 1.301190 8.886273 5.995701 17 C 6.081386 8.065496 2.308008 7.753438 7.398754 18 C 5.284354 7.388151 1.381192 6.860740 6.590704 19 C 8.279862 10.440584 6.489057 1.157718 9.161297 20 C 5.670731 7.897824 2.466490 5.386495 6.901244 21 C 6.584484 8.831944 3.731380 4.830816 7.779352 22 C 7.306476 9.560822 4.876785 3.507951 8.398327 23 C 7.221293 9.439881 5.083081 2.596147 8.218858 24 C 6.396985 8.569953 4.250935 3.509540 7.389235 25 C 5.566142 7.756498 2.869544 4.833138 6.685973 26 C 3.978698 4.260550 4.437486 11.381270 4.575092 27 C 4.322965 4.305388 5.222548 11.599601 4.647595 28 C 5.389972 4.840257 6.571123 12.929730 5.466862 29 C 6.083129 5.309307 7.227447 13.990063 6.150536 30 C 5.843937 5.269016 6.685741 13.817501 6.095164 31 C 4.859062 4.763405 5.349149 12.575033 5.355986 32 H 2.099208 2.151593 6.380459 9.735582 1.080589 33 H 3.230346 2.149852 6.130023 12.292372 3.149119 34 H 3.184525 4.939131 1.996289 8.188133 4.300771 35 H 5.108043 6.107529 3.321351 10.945045 6.144389 36 H 6.957279 8.965122 3.350486 7.704960 8.263801 37 H 6.952159 9.151501 4.067920 5.637017 8.172975 38 H 8.139179 10.377356 5.836367 3.485723 9.203249 39 H 6.652125 8.716388 4.893916 3.488763 7.522057 40 H 5.146778 7.227832 2.520392 5.649504 6.236663 41 H 4.117558 4.374728 4.992361 10.825835 4.447753 42 H 7.020247 6.016808 8.302769 15.001202 6.959653 43 H 6.640614 5.952177 7.431857 14.707587 6.870617 44 H 3.261983 3.974662 4.036340 10.907577 4.128456 45 H 2.514245 4.194639 2.729264 9.137406 3.750329 46 H 5.575823 6.859397 2.970300 9.616425 6.573434 47 H 6.619105 7.851084 3.465994 10.531866 7.694378 48 H 6.029981 6.829776 4.171022 11.311914 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526604 0.000000 13 C 3.336126 1.550192 0.000000 14 C 4.756168 2.548385 1.560128 0.000000 15 C 5.825255 3.914308 2.550550 1.534563 0.000000 16 C 5.433258 2.956444 2.519247 1.506546 2.483373 17 C 7.214490 4.762002 4.812065 3.914126 4.678556 18 C 6.674033 4.354089 4.270820 3.670324 4.345717 19 C 10.400457 8.933148 8.942115 8.924776 9.257307 20 C 7.397362 5.332069 5.290032 4.937471 5.477229 21 C 8.384918 6.363239 6.525763 6.143774 6.767211 22 C 9.270123 7.443623 7.596306 7.343463 7.881437 23 C 9.271386 7.635707 7.632740 7.538691 7.920505 24 C 8.389127 6.804404 6.612785 6.601536 6.860807 25 C 7.406332 5.607205 5.355504 5.238508 5.550077 26 C 3.204731 2.505948 1.524016 2.531184 3.008095 27 C 3.581194 3.566351 2.536457 3.624469 3.678048 28 C 4.212641 4.696444 3.806785 4.770072 4.688071 29 C 4.522271 5.052047 4.347539 5.121795 5.142011 30 C 4.224754 4.366844 3.843045 4.414752 4.684289 31 C 3.570042 3.090481 2.553974 3.112027 3.646447 32 H 3.131142 4.457895 5.180802 6.613887 7.562444 33 H 1.081539 2.859103 3.531480 4.813185 5.838025 34 H 4.318433 2.635001 1.931291 2.521945 3.087167 35 H 4.885369 2.765295 2.165578 1.093144 2.160360 36 H 8.138233 5.719124 5.870142 4.950110 5.679507 37 H 8.620160 6.508273 6.806820 6.303678 7.044457 38 H 10.108597 8.302756 8.556059 8.275105 8.863080 39 H 8.643928 7.270261 6.963172 7.082458 7.203649 40 H 6.853439 5.127501 4.644025 4.613844 4.771984 41 H 3.884439 3.816372 2.738214 3.875898 3.821547 42 H 5.345780 6.096881 5.430434 6.173882 6.111710 43 H 4.883278 5.043550 4.687997 5.084992 5.401490 44 H 2.742176 1.091383 2.188269 2.814235 4.237469 45 H 3.313246 1.091540 2.178848 2.763503 4.186626 46 H 5.991919 4.195696 2.767964 2.164037 1.091870 47 H 6.786327 4.711893 3.502372 2.170382 1.092123 48 H 5.787543 4.240163 2.810756 2.172931 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224384 1.366935 0.000000 19 C 7.737795 6.609434 5.703030 0.000000 20 C 3.595596 2.535451 1.474348 4.228778 0.000000 21 C 4.715895 3.025211 2.502091 3.721552 1.400788 22 C 5.972973 4.402927 3.774322 2.455155 2.420963 23 C 6.315770 5.196215 4.264614 1.438429 2.790351 24 C 5.539454 4.938571 3.764854 2.455698 2.420780 25 C 4.155196 3.758074 2.486972 3.723079 1.400145 26 C 3.861144 6.236689 5.761378 10.327930 6.781750 27 C 4.888405 7.255707 6.591166 10.609835 7.425906 28 C 6.138534 8.540383 7.941090 11.958264 8.807422 29 C 6.574915 8.973694 8.563279 12.979131 9.578882 30 C 5.853510 8.176284 7.947076 12.757359 9.094505 31 C 4.505104 6.810742 6.585073 11.495748 7.753089 32 H 6.788913 8.019782 7.120539 8.983404 7.223150 33 H 5.690459 7.598477 7.197688 11.300995 8.072296 34 H 2.504688 4.260998 3.244885 7.134563 3.842415 35 H 2.120528 4.257467 4.328008 9.804905 5.703335 36 H 3.489343 1.079789 2.209214 6.600771 2.935606 37 H 4.817791 2.736320 2.724472 4.588993 2.160331 38 H 6.862293 5.069996 4.650051 2.672324 3.405782 39 H 6.185081 5.878846 4.636389 2.673431 3.405573 40 H 3.774803 4.025593 2.684694 4.598870 2.150005 41 H 4.927421 7.185820 6.345013 9.879732 6.994636 42 H 7.640293 10.040525 9.641595 14.004919 10.652594 43 H 6.486268 8.714666 8.629126 13.629435 9.850485 44 H 3.346452 5.072573 4.942850 9.818227 6.063555 45 H 2.568052 3.920134 3.501865 8.053017 4.426036 46 H 2.756477 4.792940 4.176460 8.557190 5.071405 47 H 2.695917 4.495557 4.397039 9.427646 5.582317 48 H 3.437556 5.712112 5.400469 10.232208 6.522813 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416580 2.791421 2.407780 1.387012 0.000000 26 C 8.040648 9.090379 9.055529 7.963833 6.747990 27 C 8.745408 9.665202 9.434396 8.229437 7.135669 28 C 10.127247 11.051320 10.803430 9.580451 8.506765 29 C 10.857432 11.880532 11.761685 10.597283 9.443590 30 C 10.304827 11.424995 11.467211 10.398927 9.160051 31 C 8.941154 10.082206 10.179486 9.159738 7.891874 32 H 8.018112 8.471252 8.183205 7.399634 6.885420 33 H 9.083752 10.056174 10.119557 9.224141 8.159463 34 H 5.164916 6.049809 5.881161 4.765433 3.585577 35 H 6.797230 8.069102 8.395335 7.546511 6.170297 36 H 2.925420 4.245401 5.260439 5.277689 4.281521 37 H 1.084764 2.136121 3.387186 3.875128 3.403061 38 H 2.149868 1.084044 2.155843 3.408234 3.875415 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396813 3.875193 3.392713 2.145909 1.083809 41 H 8.335576 9.140758 8.776175 7.516129 6.523514 42 H 11.936927 12.950536 12.805816 11.622182 10.488542 43 H 11.010295 12.182489 12.310675 11.291785 10.020971 44 H 7.008330 8.169263 8.490640 7.734500 6.499907 45 H 5.359759 6.452225 6.740456 6.028810 4.845795 46 H 6.428548 7.414062 7.283399 6.127395 4.895909 47 H 6.782592 7.935672 8.076682 7.110080 5.797945 48 H 7.827488 8.928391 8.918408 7.807378 6.525351 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823917 2.432182 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381657 2.719440 2.393039 1.384655 32 H 5.544931 5.476053 6.264528 7.038976 7.092980 33 H 3.034762 3.512233 3.880185 3.869181 3.431257 34 H 3.200379 3.616119 5.002234 5.883800 5.639675 35 H 2.741195 4.020849 4.968505 5.019579 4.063763 36 H 7.287584 8.329535 9.607634 10.007334 9.163351 37 H 8.326118 9.169424 10.532904 11.146685 10.470438 38 H 10.063563 10.683278 12.069446 12.867077 12.364926 39 H 8.202679 8.286493 9.589961 10.701458 10.643115 40 H 5.939780 6.211891 7.563683 8.552700 8.362259 41 H 2.150337 1.082305 2.147359 3.406035 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409860 3.874792 3.381454 2.166817 1.083626 44 H 2.741298 3.983132 4.909232 4.960299 4.027792 45 H 3.456947 4.471110 5.687866 6.111804 5.415213 46 H 3.349259 3.698036 4.806176 5.522580 5.295069 47 H 4.008990 4.733384 5.660671 5.994462 5.439579 48 H 2.668667 3.179040 3.942079 4.286193 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393503 0.000000 33 H 2.978138 4.163943 0.000000 34 H 4.435483 4.928635 4.897630 0.000000 35 H 2.794242 7.125448 4.732072 3.525417 0.000000 36 H 7.802132 8.839849 8.525076 5.301022 5.200425 37 H 9.088661 8.481718 9.249798 5.693101 6.803282 38 H 11.008790 9.237500 10.896746 7.073203 8.938339 39 H 9.476048 7.437456 9.508650 5.044904 8.090183 40 H 7.150023 6.496006 7.571578 2.796093 5.628845 41 H 3.371673 5.128931 4.093345 3.183348 4.515386 42 H 3.388312 7.799597 4.630996 6.936512 6.026709 43 H 2.134224 7.888174 3.953947 6.557565 4.531542 44 H 2.794354 5.163899 2.704172 3.625317 2.586090 45 H 4.097227 4.597388 3.802841 2.518760 3.093428 46 H 4.291477 7.307751 6.166810 2.638715 3.062680 47 H 4.444621 8.538655 6.761836 3.911824 2.516196 48 H 3.115901 7.775875 5.644737 3.736522 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710547 2.465336 0.000000 39 H 6.291964 4.959198 4.300407 0.000000 40 H 4.750649 4.297056 4.959205 2.480372 0.000000 41 H 8.262570 8.872421 10.181849 7.468392 5.552243 42 H 11.069566 12.229796 13.941323 11.687594 9.578402 43 H 9.649601 11.089935 13.089020 11.590436 9.267712 44 H 5.959333 7.005700 8.971316 8.263955 6.072723 45 H 4.826656 5.466990 7.273216 6.602117 4.537986 46 H 5.805916 6.864297 8.441849 6.355421 4.010056 47 H 5.389034 6.971814 8.869972 7.526458 5.130921 48 H 6.710892 8.106941 9.920528 8.073329 5.681922 41 42 43 44 45 41 H 0.000000 42 H 4.286698 0.000000 43 H 4.957052 2.530090 0.000000 44 H 4.476707 5.957374 4.500025 0.000000 45 H 4.551770 7.167037 6.063531 1.778653 0.000000 46 H 3.526555 6.486309 6.131798 4.755649 4.373544 47 H 4.898590 6.915766 6.024326 4.920841 4.846724 48 H 3.518224 5.189463 4.628741 4.444702 4.750107 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461167847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000009 -0.000023 0.000027 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3493 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3332 932. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000302 -0.000003678 -0.000001480 2 9 -0.000001027 -0.000001546 0.000000031 3 9 0.000001444 0.000003809 0.000001350 4 8 0.000000821 0.000000356 0.000001355 5 7 -0.000003594 0.000002069 0.000001858 6 7 -0.000002116 0.000001480 0.000002301 7 7 -0.000004352 0.000003824 0.000003861 8 7 0.000001082 -0.000001291 -0.000000894 9 7 0.000001151 0.000001116 0.000000142 10 6 -0.000002659 0.000002098 0.000000917 11 6 -0.000002882 -0.000000116 0.000000310 12 6 -0.000000570 -0.000000208 0.000000114 13 6 -0.000000699 -0.000000497 0.000000925 14 6 0.000002164 -0.000000195 -0.000000821 15 6 0.000001614 -0.000001212 -0.000001218 16 6 -0.000000137 -0.000002526 -0.000000608 17 6 -0.000000256 -0.000003468 -0.000001059 18 6 0.000000334 -0.000001581 -0.000001849 19 6 0.000001018 0.000001021 -0.000000020 20 6 0.000000124 -0.000001032 -0.000000505 21 6 -0.000000103 -0.000001993 -0.000000669 22 6 -0.000000500 -0.000000967 -0.000000698 23 6 0.000001242 -0.000000295 0.000000207 24 6 0.000000901 0.000001151 -0.000001134 25 6 0.000002314 -0.000000338 -0.000000547 26 6 0.000000217 0.000000990 -0.000000645 27 6 0.000001038 0.000001659 0.000000781 28 6 0.000000847 0.000002543 0.000000295 29 6 0.000000525 0.000001846 0.000000556 30 6 -0.000000104 0.000000168 0.000000428 31 6 -0.000000484 -0.000000458 -0.000000652 32 1 -0.000003497 0.000003556 0.000003029 33 1 -0.000002788 0.000001522 0.000001502 34 1 0.000000468 0.000001097 -0.000000371 35 1 0.000000287 -0.000001989 -0.000001220 36 1 -0.000000147 -0.000004281 -0.000001796 37 1 -0.000000612 -0.000002933 -0.000001137 38 1 -0.000000409 -0.000001826 -0.000000633 39 1 0.000002279 0.000001695 0.000000146 40 1 0.000001820 0.000000594 -0.000000235 41 1 0.000001016 0.000002806 0.000000867 42 1 0.000000583 0.000002074 0.000000855 43 1 -0.000000885 -0.000000380 0.000000187 44 1 -0.000002511 -0.000001232 0.000000189 45 1 -0.000002251 -0.000000769 0.000000228 46 1 0.000003120 -0.000000041 -0.000000982 47 1 0.000003167 -0.000001856 -0.000001867 48 1 0.000002703 -0.000000766 -0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004352 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001204 RMS 0.000000276 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= 4.59D-11 DEPred=-2.25D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.68D-04 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00263 0.00310 0.00360 0.00660 Eigenvalues --- 0.00986 0.01001 0.01222 0.01317 0.01622 Eigenvalues --- 0.01691 0.01797 0.01864 0.02089 0.02101 Eigenvalues --- 0.02150 0.02160 0.02184 0.02194 0.02199 Eigenvalues --- 0.02206 0.02211 0.02225 0.02233 0.02238 Eigenvalues --- 0.02251 0.02258 0.02270 0.02300 0.02385 Eigenvalues --- 0.02393 0.02486 0.02903 0.03663 0.04542 Eigenvalues --- 0.04651 0.05115 0.05344 0.05564 0.05658 Eigenvalues --- 0.05783 0.06112 0.06504 0.06858 0.07411 Eigenvalues --- 0.07564 0.08385 0.08840 0.09366 0.12652 Eigenvalues --- 0.15336 0.15716 0.15837 0.15969 0.15977 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16006 Eigenvalues --- 0.16024 0.16054 0.16293 0.17065 0.17106 Eigenvalues --- 0.18904 0.19120 0.20710 0.21868 0.22028 Eigenvalues --- 0.22672 0.22909 0.23361 0.23498 0.23902 Eigenvalues --- 0.24449 0.24700 0.24857 0.24915 0.24993 Eigenvalues --- 0.25128 0.25243 0.25534 0.25951 0.26220 Eigenvalues --- 0.28374 0.29370 0.29427 0.30611 0.31064 Eigenvalues --- 0.33160 0.33702 0.34165 0.34491 0.34634 Eigenvalues --- 0.34680 0.34756 0.34941 0.35348 0.35401 Eigenvalues --- 0.35487 0.35517 0.35538 0.35566 0.35623 Eigenvalues --- 0.35659 0.35802 0.36070 0.36244 0.38053 Eigenvalues --- 0.38445 0.39055 0.40143 0.42275 0.42545 Eigenvalues --- 0.43353 0.43505 0.45809 0.45914 0.46411 Eigenvalues --- 0.46590 0.47076 0.47218 0.47348 0.47784 Eigenvalues --- 0.48059 0.48878 0.50266 0.52157 0.52310 Eigenvalues --- 0.53104 0.54092 0.54447 0.56444 0.59898 Eigenvalues --- 0.65074 0.66771 1.29489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.12042067D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61726873D-03 Quartic linear search produced a step of -0.66620. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65390 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87997 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56203 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.997445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962880 7.941651 6.658584 2 9 0 -2.021699 10.798225 2.891788 3 9 0 2.340150 9.548764 -0.065746 4 8 0 1.107775 8.410803 4.429551 5 7 0 1.137131 11.162239 5.060793 6 7 0 2.176245 10.890400 5.875311 7 7 0 2.718782 12.534244 4.423076 8 7 0 -0.480997 7.355514 6.489417 9 7 0 3.709341 4.232370 12.048024 10 6 0 3.097586 11.737385 5.457440 11 6 0 1.480011 12.138088 4.199634 12 6 0 -0.086315 10.389859 5.134538 13 6 0 -0.045585 9.171304 4.177165 14 6 0 -1.328660 8.303233 4.361999 15 6 0 -1.298338 7.074216 3.443585 16 6 0 -1.460459 7.856821 5.794838 17 6 0 -2.194797 7.253643 8.031954 18 6 0 -0.875203 7.013567 7.768231 19 6 0 2.936703 4.705302 11.327137 20 6 0 0.108124 6.427776 8.697541 21 6 0 -0.141868 6.379974 10.075011 22 6 0 0.780142 5.813327 10.940731 23 6 0 1.975538 5.291997 10.432137 24 6 0 2.241582 5.342734 9.059773 25 6 0 1.310163 5.908454 8.201741 26 6 0 0.055290 9.666601 2.739411 27 6 0 1.169641 9.361771 1.958927 28 6 0 1.256979 9.855270 0.666159 29 6 0 0.273909 10.652396 0.102191 30 6 0 -0.842614 10.962910 0.872032 31 6 0 -0.929586 10.468184 2.162362 32 1 0 4.074032 11.786656 5.917655 33 1 0 0.802470 12.521165 3.448690 34 1 0 0.991276 7.991004 5.300416 35 1 0 -2.195764 8.921226 4.114658 36 1 0 -2.751492 7.047819 8.933990 37 1 0 -1.055131 6.803922 10.478660 38 1 0 0.585976 5.779358 12.006704 39 1 0 3.170548 4.938163 8.674153 40 1 0 1.505558 5.945732 7.136343 41 1 0 1.963366 8.748346 2.365244 42 1 0 0.385672 11.017546 -0.911553 43 1 0 -1.644746 11.582299 0.488384 44 1 0 -0.932466 11.037360 4.898135 45 1 0 -0.174722 10.048363 6.167506 46 1 0 -0.408008 6.477758 3.652708 47 1 0 -2.184037 6.456670 3.607612 48 1 0 -1.277983 7.380602 2.395321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664646 4.225886 4.798062 0.000000 5 N 5.453001 3.849065 5.507446 2.823072 0.000000 6 N 5.976557 5.150984 6.092865 3.062720 1.347996 7 N 7.640072 5.275488 5.404255 4.426981 2.188767 8 N 2.555762 5.212385 7.465880 2.807290 4.376124 9 N 9.344697 12.640883 13.299705 9.070203 10.171566 10 C 7.251179 5.802730 5.989102 4.010244 2.081227 11 C 6.587548 3.970852 5.063388 3.752876 1.345898 12 C 4.073213 2.990385 5.799838 2.416510 1.448734 13 C 4.022450 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977719 5.883574 2.439744 3.839578 15 C 3.722817 3.833533 5.628266 2.923691 5.025814 16 C 1.735086 4.170678 7.187054 2.960867 4.267563 17 C 1.717396 6.246225 9.560651 5.022281 5.933521 18 C 2.539891 6.278358 8.839508 4.126894 5.347073 19 C 8.189897 11.526690 12.394062 8.040672 9.175923 20 C 3.985000 7.572565 9.566488 4.811177 6.058046 21 C 4.697757 8.640221 10.910389 6.128385 7.046154 22 C 6.072624 9.873450 11.727304 7.017813 7.956882 23 C 6.756355 10.156442 11.333955 6.819897 8.000875 24 C 6.293370 9.272648 10.048657 5.668997 7.146909 25 C 4.977361 7.950269 9.091978 4.531239 6.123541 26 C 5.238772 2.370164 3.619858 2.354003 2.965828 27 C 6.417262 3.621917 2.346136 2.648047 3.586686 28 C 7.574847 4.073367 1.342717 4.033840 4.586431 29 C 7.798156 3.615651 2.348523 4.944301 5.058935 30 C 6.863507 2.344520 3.606830 4.793038 4.637331 31 C 5.543796 1.354142 4.062138 3.677473 3.626836 32 H 8.053023 6.876831 6.619334 4.733869 3.122418 33 H 6.741901 3.354786 4.852925 4.236788 2.134843 34 H 4.181197 4.770744 5.748197 0.973760 3.183619 35 H 2.831890 2.246961 6.200330 3.357538 4.126198 36 H 2.453791 7.148871 10.638364 6.086184 6.859410 37 H 4.418926 8.628403 11.412562 6.622080 7.290694 38 H 6.772907 10.727101 12.768304 8.038036 8.804820 39 H 7.120561 9.733216 9.916301 5.859258 7.478655 40 H 4.917203 7.348774 8.096200 3.682598 5.626331 41 H 6.584180 4.512205 2.586957 2.259941 3.711540 42 H 8.830681 4.506544 2.587024 5.986981 6.021175 43 H 7.284447 2.556015 4.507962 5.759128 5.368633 44 H 4.099412 2.295440 6.129114 3.358714 2.079732 45 H 3.528912 3.834573 6.740001 2.710515 2.046092 46 H 4.207807 4.674338 5.550707 2.576382 5.129768 47 H 3.481407 4.403164 6.597186 3.915386 5.940057 48 H 4.618341 3.532668 4.883509 3.300188 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259549 0.000000 8 N 4.464692 6.428655 0.000000 9 N 9.207721 11.315571 7.629618 0.000000 10 C 1.319421 1.359553 5.750829 10.006763 0.000000 11 C 2.202126 1.319630 5.653465 11.360788 2.087867 12 C 2.432789 3.601824 3.346449 10.005896 3.472365 13 C 3.282608 4.360225 2.972069 10.022124 4.254809 14 C 4.611714 5.855509 2.478429 10.051286 5.708332 15 C 5.705196 6.848982 3.166112 10.353226 6.717507 16 C 4.736527 6.420754 1.301190 8.886271 5.995698 17 C 6.081374 8.065482 2.308009 7.753435 7.398742 18 C 5.284346 7.388144 1.381192 6.860739 6.590696 19 C 8.279863 10.440588 6.489054 1.157718 9.161300 20 C 5.670723 7.897818 2.466489 5.386493 6.901238 21 C 6.584457 8.831916 3.731377 4.830817 7.779325 22 C 7.306453 9.560799 4.876783 3.507952 8.398303 23 C 7.221291 9.439881 5.083080 2.596146 8.218858 24 C 6.397004 8.569977 4.250936 3.509539 7.389257 25 C 5.566161 7.756520 2.869545 4.833136 6.685993 26 C 3.978694 4.260552 4.437485 11.381267 4.575084 27 C 4.322965 4.305398 5.222549 11.599600 4.647591 28 C 5.389974 4.840269 6.571124 12.929731 5.466861 29 C 6.083128 5.309313 7.227445 13.990062 6.150532 30 C 5.843934 5.269018 6.685738 13.817498 6.095158 31 C 4.859058 4.763405 5.349145 12.575028 5.355980 32 H 2.099206 2.151594 6.380456 9.735588 1.080589 33 H 3.230347 2.149850 6.130029 12.292378 3.149118 34 H 3.184517 4.939133 1.996286 8.188127 4.300764 35 H 5.108034 6.107519 3.321350 10.945042 6.144378 36 H 6.957265 8.965105 3.350487 7.704954 8.263786 37 H 6.952115 9.151453 4.067916 5.637018 8.172929 38 H 8.139145 10.377320 5.836365 3.485726 9.203213 39 H 6.652163 8.716432 4.893918 3.488760 7.522100 40 H 5.146820 7.227878 2.520397 5.649502 6.236707 41 H 4.117558 4.374740 4.992363 10.825834 4.447750 42 H 7.020245 6.016813 8.302768 15.001201 6.959649 43 H 6.640608 5.952175 7.431852 14.707582 6.870610 44 H 3.261986 3.974664 4.036335 10.907574 4.128459 45 H 2.514249 4.194641 2.729261 9.137407 3.750332 46 H 5.575817 6.859396 2.970303 9.616427 6.573426 47 H 6.619099 7.851084 3.465987 10.531855 7.694372 48 H 6.029983 6.829784 4.171024 11.311915 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336128 1.550193 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825257 3.914308 2.550550 1.534563 0.000000 16 C 5.433257 2.956442 2.519247 1.506547 2.483373 17 C 7.214477 4.761991 4.812062 3.914128 4.678563 18 C 6.674026 4.354082 4.270814 3.670323 4.345719 19 C 10.400459 8.933146 8.942109 8.924773 9.257306 20 C 7.397357 5.332062 5.290026 4.937469 5.477231 21 C 8.384893 6.363218 6.525749 6.143770 6.767215 22 C 9.270103 7.443606 7.596293 7.343459 7.881441 23 C 9.271385 7.635704 7.632735 7.538689 7.920506 24 C 8.389146 6.804414 6.612787 6.601535 6.860804 25 C 7.406351 5.607216 5.355507 5.238508 5.550074 26 C 3.204736 2.505951 1.524018 2.531182 3.008094 27 C 3.581205 3.566356 2.536460 3.624468 3.678048 28 C 4.212654 4.696449 3.806789 4.770072 4.688070 29 C 4.522278 5.052049 4.347541 5.121793 5.142008 30 C 4.224756 4.366845 3.843046 4.414748 4.684283 31 C 3.570044 3.090481 2.553974 3.112022 3.646441 32 H 3.131141 4.457892 5.180793 6.613878 7.562438 33 H 1.081539 2.859106 3.531492 4.813190 5.838036 34 H 4.318436 2.634999 1.931291 2.521947 3.087175 35 H 4.885360 2.765287 2.165576 1.093144 2.160361 36 H 8.138217 5.719112 5.870138 4.950113 5.679516 37 H 8.620117 6.508239 6.806800 6.303672 7.044464 38 H 10.108565 8.302732 8.556042 8.275100 8.863086 39 H 8.643966 7.270283 6.963182 7.082460 7.203645 40 H 6.853480 5.127528 4.644039 4.613847 4.771977 41 H 3.884452 3.816378 2.738217 3.875899 3.821549 42 H 5.345786 6.096883 5.430436 6.173880 6.111708 43 H 4.883276 5.043547 4.687997 5.084986 5.401483 44 H 2.742179 1.091383 2.188269 2.814225 4.237462 45 H 3.313248 1.091540 2.178846 2.763496 4.186622 46 H 5.991917 4.195693 2.767959 2.164036 1.091870 47 H 6.786327 4.711890 3.502372 2.170383 1.092123 48 H 5.787551 4.240166 2.810763 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025210 2.502091 3.721551 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420963 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539454 4.938567 3.764853 2.455697 2.420780 25 C 4.155197 3.758072 2.486972 3.723077 1.400146 26 C 3.861145 6.236687 5.761375 10.327927 6.781747 27 C 4.888407 7.255708 6.591166 10.609834 7.425905 28 C 6.138536 8.540383 7.941089 11.958265 8.807421 29 C 6.574915 8.973693 8.563276 12.979129 9.578879 30 C 5.853507 8.176279 7.947070 12.757355 9.094500 31 C 4.505101 6.810738 6.585067 11.495743 7.753083 32 H 6.788909 8.019768 7.120530 8.983406 7.223142 33 H 5.690462 7.598467 7.197684 11.300999 8.072294 34 H 2.504689 4.260993 3.244879 7.134556 3.842407 35 H 2.120528 4.257469 4.328007 9.804902 5.703333 36 H 3.489345 1.079789 2.209215 6.600765 2.935604 37 H 4.817787 2.736322 2.724472 4.588993 2.160332 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185082 5.878842 4.636389 2.673430 3.405574 40 H 3.774805 4.025590 2.684694 4.598869 2.150006 41 H 4.927424 7.185823 6.345013 9.879732 6.994636 42 H 7.640293 10.040523 9.641592 14.004918 10.652591 43 H 6.486263 8.714658 8.629118 13.629428 9.850477 44 H 3.346444 5.072555 4.942837 9.818223 6.063545 45 H 2.568045 3.920118 3.501853 8.053015 4.426028 46 H 2.756481 4.792953 4.176468 8.557193 5.071413 47 H 2.695913 4.495562 4.397036 9.427637 5.582313 48 H 3.437557 5.712118 5.400472 10.232211 6.522817 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407780 1.387012 0.000000 26 C 8.040636 9.090368 9.055526 7.963836 6.747994 27 C 8.745399 9.665195 9.434396 8.229444 7.135677 28 C 10.127239 11.051313 10.803430 9.580459 8.506773 29 C 10.857422 11.880522 11.761683 10.597289 9.443596 30 C 10.304813 11.424983 11.467207 10.398930 9.160055 31 C 8.941140 10.082194 10.179481 9.159740 7.891877 32 H 8.018082 8.471226 8.183203 7.399656 6.885440 33 H 9.083729 10.056156 10.119559 9.224163 8.159484 34 H 5.164900 6.049794 5.881153 4.765435 3.585581 35 H 6.797225 8.069098 8.395332 7.546511 6.170298 36 H 2.925420 4.245400 5.260434 5.277682 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145908 1.083809 41 H 8.335569 9.140751 8.776175 7.516137 6.523523 42 H 11.936917 12.950527 12.805814 11.622188 10.488548 43 H 11.010279 12.182474 12.310669 11.291786 10.020972 44 H 7.008306 8.169242 8.490634 7.734506 6.499913 45 H 5.359734 6.452206 6.740452 6.028821 4.845806 46 H 6.428559 7.414071 7.283404 6.127395 4.895909 47 H 6.782595 7.935672 8.076674 7.110065 5.797931 48 H 7.827494 8.928396 8.918412 7.807379 6.525353 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544922 5.476046 6.264523 7.038970 7.092973 33 H 3.034780 3.512261 3.880213 3.869202 3.431271 34 H 3.200382 3.616126 5.002242 5.883805 5.639677 35 H 2.741192 4.020847 4.968502 5.019574 4.063756 36 H 7.287583 8.329536 9.607635 10.007332 9.163347 37 H 8.326100 9.169408 10.532889 11.146667 10.470417 38 H 10.063549 10.683266 12.069435 12.867063 12.364910 39 H 8.202690 8.286507 9.589977 10.701472 10.643126 40 H 5.939795 6.211909 7.563700 8.552715 8.362271 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983139 4.909239 4.960303 4.027793 45 H 3.456948 4.471114 5.687871 6.111806 5.415212 46 H 3.349250 3.698027 4.806167 5.522570 5.295057 47 H 4.008992 4.733385 5.660673 5.994463 5.439578 48 H 2.668671 3.179046 3.942082 4.286193 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393496 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435484 4.928625 4.897642 0.000000 35 H 2.794235 7.125436 4.732069 3.525417 0.000000 36 H 7.802128 8.839833 8.525062 5.301016 5.200429 37 H 9.088641 8.481669 9.249757 5.693079 6.803274 38 H 11.008773 9.237461 10.896717 7.073185 8.938334 39 H 9.476057 7.437501 9.508689 5.044915 8.090185 40 H 7.150034 6.496049 7.571620 2.796114 5.628849 41 H 3.371672 5.128924 4.093372 3.183356 4.515385 42 H 3.388311 7.799590 4.631016 6.936517 6.026705 43 H 2.134223 7.888166 3.953953 6.557565 4.531533 44 H 2.794356 5.163902 2.704176 3.625314 2.586075 45 H 4.097225 4.597391 3.802843 2.518754 3.093419 46 H 4.291465 7.307740 6.166818 2.638721 3.062679 47 H 4.444619 8.538646 6.761847 3.911825 2.516201 48 H 3.115897 7.775874 5.644755 3.736536 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710547 2.465336 0.000000 39 H 6.291957 4.959200 4.300409 0.000000 40 H 4.750643 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872407 10.181838 7.468407 5.552262 42 H 11.069565 12.229779 13.941309 11.687608 9.578417 43 H 9.649594 11.089911 13.089000 11.590445 9.267721 44 H 5.959314 7.005662 8.971288 8.263972 6.072744 45 H 4.826639 5.466951 7.273190 6.602139 4.538013 46 H 5.805930 6.864311 8.441861 6.355417 4.010050 47 H 5.389042 6.971822 8.869976 7.526439 5.130898 48 H 6.710900 8.106947 9.920534 8.073330 5.681922 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500023 0.000000 45 H 4.551775 7.167039 6.063527 1.778650 0.000000 46 H 3.526549 6.486300 6.131786 4.755640 4.373540 47 H 4.898592 6.915768 6.024324 4.920833 4.846717 48 H 3.518233 5.189463 4.628734 4.444698 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722636 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9464039580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= 0.000024 -0.000020 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000015 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3097 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000416 -0.000003600 -0.000001717 2 9 -0.000001112 -0.000001496 -0.000000386 3 9 0.000001656 0.000003794 0.000001181 4 8 0.000000605 0.000000955 0.000000254 5 7 -0.000003094 0.000001022 0.000000834 6 7 -0.000002092 0.000001846 0.000001585 7 7 -0.000003701 0.000002279 0.000002875 8 7 0.000000662 -0.000001280 -0.000000787 9 7 0.000000930 0.000001351 -0.000000041 10 6 -0.000002657 0.000003039 0.000002284 11 6 -0.000003252 0.000001508 0.000001792 12 6 -0.000001691 -0.000000829 0.000000273 13 6 -0.000000326 0.000000430 0.000000152 14 6 0.000001232 -0.000001373 -0.000000769 15 6 0.000002470 -0.000000840 -0.000001018 16 6 0.000000139 -0.000001973 -0.000001104 17 6 -0.000000104 -0.000003371 -0.000001514 18 6 0.000000360 -0.000001899 -0.000000961 19 6 0.000001478 0.000000571 0.000000441 20 6 0.000000675 -0.000001313 -0.000000678 21 6 0.000000078 -0.000001892 -0.000001101 22 6 0.000000283 -0.000001380 -0.000000871 23 6 0.000000655 0.000000121 -0.000000314 24 6 0.000001280 0.000000839 -0.000000054 25 6 0.000001194 0.000000026 -0.000000320 26 6 0.000000202 0.000000574 0.000000201 27 6 0.000001031 0.000001860 0.000000585 28 6 0.000000559 0.000002488 0.000001112 29 6 0.000000625 0.000001683 0.000000439 30 6 -0.000000184 0.000000204 0.000000291 31 6 -0.000000457 -0.000000150 0.000000064 32 1 -0.000003470 0.000003630 0.000002834 33 1 -0.000003009 0.000001088 0.000001418 34 1 0.000000478 0.000000725 0.000000061 35 1 0.000000158 -0.000002048 -0.000001174 36 1 -0.000000079 -0.000004229 -0.000001938 37 1 -0.000000693 -0.000002906 -0.000001200 38 1 -0.000000297 -0.000001847 -0.000000738 39 1 0.000002083 0.000001773 0.000000223 40 1 0.000001762 0.000000664 -0.000000347 41 1 0.000001211 0.000002689 0.000000840 42 1 0.000000482 0.000002057 0.000000885 43 1 -0.000000767 -0.000000408 0.000000047 44 1 -0.000002294 -0.000000999 -0.000000028 45 1 -0.000001866 -0.000000612 0.000000450 46 1 0.000002909 -0.000000114 -0.000001047 47 1 0.000002897 -0.000001978 -0.000001833 48 1 0.000002637 -0.000000674 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000676 RMS 0.000000124 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= -5.41D-11 DEPred=-7.00D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 7.51D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00233 0.00301 0.00340 0.00666 Eigenvalues --- 0.00993 0.01018 0.01225 0.01294 0.01621 Eigenvalues --- 0.01688 0.01800 0.01873 0.02095 0.02101 Eigenvalues --- 0.02151 0.02159 0.02185 0.02194 0.02204 Eigenvalues --- 0.02207 0.02211 0.02222 0.02233 0.02235 Eigenvalues --- 0.02245 0.02265 0.02271 0.02293 0.02387 Eigenvalues --- 0.02407 0.02488 0.02884 0.03653 0.04567 Eigenvalues --- 0.04813 0.05149 0.05453 0.05549 0.05665 Eigenvalues --- 0.05767 0.06087 0.06444 0.06866 0.07508 Eigenvalues --- 0.07672 0.08396 0.08727 0.09538 0.12760 Eigenvalues --- 0.15484 0.15625 0.15913 0.15955 0.15977 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16022 0.16049 0.16253 0.17015 0.17151 Eigenvalues --- 0.18883 0.19821 0.20603 0.22017 0.22170 Eigenvalues --- 0.22890 0.22978 0.23397 0.23490 0.24072 Eigenvalues --- 0.24445 0.24706 0.24905 0.24925 0.24964 Eigenvalues --- 0.25099 0.25216 0.25425 0.25965 0.26318 Eigenvalues --- 0.28632 0.29347 0.29423 0.30481 0.30758 Eigenvalues --- 0.33165 0.33948 0.34307 0.34530 0.34635 Eigenvalues --- 0.34711 0.34916 0.34984 0.35370 0.35406 Eigenvalues --- 0.35492 0.35535 0.35542 0.35582 0.35628 Eigenvalues --- 0.35661 0.35793 0.36072 0.36353 0.38067 Eigenvalues --- 0.38481 0.39185 0.40137 0.42247 0.42544 Eigenvalues --- 0.43277 0.43521 0.45814 0.46026 0.46431 Eigenvalues --- 0.46903 0.47203 0.47293 0.47528 0.47766 Eigenvalues --- 0.48072 0.49406 0.50281 0.52217 0.52546 Eigenvalues --- 0.53165 0.54076 0.54338 0.56308 0.59954 Eigenvalues --- 0.64743 0.67363 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.21130773D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46478011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010163 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 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94493 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90477 A21 1.91374 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14037 D85 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D90 0.00152 0.00000 0.00000 0.00000 0.00000 0.00153 D91 0.00729 0.00000 0.00000 0.00000 0.00000 0.00730 D92 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D93 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D94 0.00195 0.00000 0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D96 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02117 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000620 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-1.059627D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962835 7.941752 6.658614 2 9 0 -2.021707 10.798180 2.891766 3 9 0 2.340196 9.548799 -0.065722 4 8 0 1.107803 8.410833 4.429574 5 7 0 1.137079 11.162292 5.060785 6 7 0 2.176221 10.890469 5.875274 7 7 0 2.718666 12.534371 4.423070 8 7 0 -0.480985 7.355483 6.489412 9 7 0 3.709284 4.232215 12.047996 10 6 0 3.097523 11.737498 5.457402 11 6 0 1.479905 12.138173 4.199642 12 6 0 -0.086339 10.389868 5.134535 13 6 0 -0.045569 9.171310 4.177170 14 6 0 -1.328628 8.303211 4.361996 15 6 0 -1.298259 7.074180 3.443605 16 6 0 -1.460437 7.856823 5.794841 17 6 0 -2.194761 7.253737 8.031986 18 6 0 -0.875185 7.013588 7.768241 19 6 0 2.936660 4.705180 11.327116 20 6 0 0.108128 6.427764 8.697544 21 6 0 -0.141801 6.380085 10.075030 22 6 0 0.780194 5.813402 10.940743 23 6 0 1.975510 5.291914 10.432125 24 6 0 2.241492 5.342528 9.059744 25 6 0 1.310089 5.908285 8.201720 26 6 0 0.055309 9.666600 2.739413 27 6 0 1.169674 9.361792 1.958941 28 6 0 1.257010 9.855284 0.666171 29 6 0 0.273927 10.652383 0.102189 30 6 0 -0.842609 10.962876 0.872018 31 6 0 -0.929580 10.468156 2.162350 32 1 0 4.073977 11.786793 5.917598 33 1 0 0.802335 12.521246 3.448722 34 1 0 0.991296 7.991019 5.300430 35 1 0 -2.195742 8.921180 4.114629 36 1 0 -2.751447 7.047956 8.934038 37 1 0 -1.054999 6.804160 10.478693 38 1 0 0.586079 5.779528 12.006728 39 1 0 3.170397 4.937835 8.674107 40 1 0 1.505433 5.945471 7.136308 41 1 0 1.963410 8.748389 2.365270 42 1 0 0.385691 11.017529 -0.911557 43 1 0 -1.644754 11.582242 0.488360 44 1 0 -0.932510 11.037340 4.898122 45 1 0 -0.174741 10.048378 6.167506 46 1 0 -0.407919 6.477747 3.652753 47 1 0 -2.183947 6.456615 3.607627 48 1 0 -1.277892 7.380546 2.395335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820172 0.000000 3 F 8.713291 5.416076 0.000000 4 O 4.664628 4.225886 4.798067 0.000000 5 N 5.452911 3.849045 5.507443 2.823086 0.000000 6 N 5.976492 5.150964 6.092815 3.062704 1.347997 7 N 7.639978 5.275451 5.404270 4.427018 2.188767 8 N 2.555762 5.212393 7.465888 2.807302 4.376175 9 N 9.344692 12.640914 13.299724 9.070221 10.171693 10 C 7.251106 5.802700 5.989061 4.010251 2.081227 11 C 6.587445 3.970819 5.063427 3.752917 1.345897 12 C 4.073122 2.990381 5.799839 2.416510 1.448734 13 C 4.022415 2.864278 4.882265 1.404386 2.478597 14 C 2.841785 2.977718 5.883574 2.439743 3.839578 15 C 3.722873 3.833546 5.628275 2.923682 5.025814 16 C 1.735084 4.170666 7.187058 2.960868 4.267559 17 C 1.717397 6.246190 9.560650 5.022268 5.933464 18 C 2.539890 6.278348 8.839511 4.126891 5.347080 19 C 8.189893 11.526716 12.394079 8.040689 9.176040 20 C 3.984998 7.572568 9.566495 4.811183 6.058095 21 C 4.697758 8.640191 10.910359 6.128346 7.046112 22 C 6.072624 9.873434 11.727280 7.017785 7.956877 23 C 6.756351 10.156462 11.333970 6.819911 8.000975 24 C 6.293362 9.272699 10.048711 5.669058 7.147101 25 C 4.977353 7.950317 9.092033 4.531308 6.123724 26 C 5.238744 2.370164 3.619858 2.354005 2.965820 27 C 6.417248 3.621917 2.346136 2.648052 3.586684 28 C 7.574832 4.073366 1.342718 4.033845 4.586425 29 C 7.798132 3.615651 2.348522 4.944306 5.058925 30 C 6.863472 2.344520 3.606829 4.793040 4.637316 31 C 5.543757 1.354143 4.062137 3.677474 3.626822 32 H 8.052961 6.876800 6.619270 4.733869 3.122419 33 H 6.741787 3.354753 4.853017 4.236848 2.134844 34 H 4.181178 4.770744 5.748200 0.973760 3.183654 35 H 2.831886 2.246955 6.200320 3.357537 4.126196 36 H 2.453795 7.148829 10.638361 6.086168 6.859335 37 H 4.418931 8.628336 11.412497 6.622005 7.290558 38 H 6.772911 10.727066 12.768257 8.037987 8.804764 39 H 7.120552 9.733296 9.916393 5.859358 7.478927 40 H 4.917189 7.348853 8.096299 3.682734 5.626607 41 H 6.584175 4.512205 2.586958 2.259946 3.711544 42 H 8.830659 4.506544 2.587023 5.986985 6.021164 43 H 7.284405 2.556014 4.507962 5.759130 5.368615 44 H 4.099295 2.295433 6.129120 3.358713 2.079729 45 H 3.528815 3.834574 6.740002 2.710513 2.046095 46 H 4.207862 4.674350 5.550726 2.576370 5.129770 47 H 3.481497 4.403176 6.597194 3.915378 5.940057 48 H 4.618391 3.532693 4.883511 3.300176 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464755 6.428719 0.000000 9 N 9.207884 11.315769 7.629615 0.000000 10 C 1.319421 1.359553 5.750898 10.006970 0.000000 11 C 2.202127 1.319630 5.653517 11.360940 2.087867 12 C 2.432791 3.601823 3.346481 10.005968 3.472366 13 C 3.282593 4.360235 2.972083 10.022150 4.254803 14 C 4.611711 5.855513 2.478424 10.051277 5.708331 15 C 5.705181 6.848995 3.166072 10.353155 6.717501 16 C 4.736535 6.420757 1.301190 8.886268 5.995707 17 C 6.081341 8.065428 2.308011 7.753430 7.398706 18 C 5.284374 7.388165 1.381191 6.860736 6.590729 19 C 8.280016 10.440767 6.489052 1.157718 9.161491 20 C 5.670798 7.897891 2.466488 5.386491 6.901324 21 C 6.584432 8.831884 3.731368 4.830818 7.779305 22 C 7.306469 9.560814 4.876775 3.507953 8.398330 23 C 7.221426 9.440033 5.083077 2.596146 8.219023 24 C 6.397246 8.570242 4.250939 3.509538 7.389539 25 C 5.566389 7.756758 2.869551 4.833135 6.686248 26 C 3.978661 4.260549 4.437496 11.381292 4.575057 27 C 4.322921 4.305411 5.222559 11.599621 4.647559 28 C 5.389927 4.840273 6.571132 12.929753 5.466820 29 C 6.083084 5.309298 7.227452 13.990088 6.150486 30 C 5.843898 5.268989 6.685744 13.817526 6.095115 31 C 4.859028 4.763381 5.349153 12.575056 5.355946 32 H 2.099206 2.151594 6.380530 9.735833 1.080589 33 H 3.230348 2.149849 6.130075 12.292514 3.149118 34 H 3.184541 4.939192 1.996296 8.188145 4.300806 35 H 5.108036 6.107511 3.321355 10.945047 6.144375 36 H 6.957216 8.965028 3.350487 7.704945 8.263731 37 H 6.951990 9.151308 4.067900 5.637021 8.172797 38 H 8.139103 10.377269 5.836355 3.485727 9.203175 39 H 6.652496 8.716808 4.893926 3.488757 7.522494 40 H 5.147152 7.228223 2.520410 5.649503 6.237071 41 H 4.117514 4.374770 4.992374 10.825852 4.447726 42 H 7.020200 6.016795 8.302774 15.001226 6.959600 43 H 6.640575 5.952136 7.431856 14.707611 6.870566 44 H 3.261994 3.974653 4.036354 10.907643 4.128460 45 H 2.514267 4.194642 2.729303 9.137482 3.750344 46 H 5.575795 6.859418 2.970251 9.616334 6.573420 47 H 6.619089 7.851094 3.465938 10.531760 7.694369 48 H 6.029961 6.829795 4.170990 11.311843 6.892281 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336143 1.550191 0.000000 14 C 4.756169 2.548379 1.560126 0.000000 15 C 5.825274 3.914305 2.550550 1.534563 0.000000 16 C 5.433252 2.956429 2.519244 1.506546 2.483374 17 C 7.214412 4.761931 4.812039 3.914129 4.678589 18 C 6.674033 4.354073 4.270810 3.670319 4.345704 19 C 10.400597 8.933212 8.942133 8.924764 9.257238 20 C 7.397409 5.332084 5.290033 4.937464 5.477195 21 C 8.384849 6.363170 6.525715 6.143756 6.767198 22 C 9.270100 7.443586 7.596273 7.343446 7.881410 23 C 9.271501 7.635759 7.632754 7.538680 7.920445 24 C 8.389362 6.804536 6.612848 6.601533 6.860720 25 C 7.406548 5.607336 5.355571 5.238509 5.549995 26 C 3.204748 2.505950 1.524019 2.531183 3.008102 27 C 3.581239 3.566357 2.536462 3.624469 3.678056 28 C 4.212681 4.696450 3.806790 4.770071 4.688079 29 C 4.522287 5.052050 4.347542 5.121791 5.142020 30 C 4.224746 4.366844 3.843047 4.414745 4.684296 31 C 3.570033 3.090480 2.553974 3.112020 3.646452 32 H 3.131142 4.457894 5.180782 6.613878 7.562427 33 H 1.081539 2.859105 3.531523 4.813200 5.838070 34 H 4.318490 2.635013 1.931292 2.521938 3.087144 35 H 4.885350 2.765291 2.165576 1.093144 2.160361 36 H 8.138129 5.719039 5.870111 4.950116 5.679551 37 H 8.619971 6.508120 6.806727 6.303650 7.044470 38 H 10.108505 8.302676 8.556001 8.275084 8.863066 39 H 8.644273 7.270458 6.963275 7.082463 7.203542 40 H 6.853774 5.127719 4.644152 4.613854 4.771869 41 H 3.884499 3.816379 2.738218 3.875901 3.821553 42 H 5.345793 6.096884 5.430437 6.173878 6.111720 43 H 4.883254 5.043546 4.687996 5.084981 5.401496 44 H 2.742162 1.091383 2.188265 2.814213 4.237456 45 H 3.313243 1.091540 2.178847 2.763500 4.186620 46 H 5.991943 4.195685 2.767958 2.164035 1.091870 47 H 6.786338 4.711887 3.502371 2.170383 1.092122 48 H 5.787571 4.240169 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737790 6.609426 5.703026 0.000000 20 C 3.595593 2.535448 1.474347 4.228775 0.000000 21 C 4.715885 3.025218 2.502090 3.721552 1.400787 22 C 5.972964 4.402930 3.774321 2.455156 2.420962 23 C 6.315765 5.196208 4.264611 1.438428 2.790348 24 C 5.539454 4.938557 3.764851 2.455697 2.420778 25 C 4.155199 3.758061 2.486970 3.723077 1.400146 26 C 3.861143 6.236670 5.761371 10.327949 6.781753 27 C 4.888410 7.255701 6.591166 10.609853 7.425912 28 C 6.138536 8.540375 7.941089 11.958284 8.807428 29 C 6.574912 8.973678 8.563273 12.979152 9.578885 30 C 5.853500 8.176256 7.947063 12.757379 9.094504 31 C 4.505093 6.810712 6.585060 11.495767 7.753088 32 H 6.788923 8.019745 7.120574 8.983631 7.223244 33 H 5.690454 7.598391 7.197681 11.301121 8.072334 34 H 2.504685 4.260979 3.244875 7.134573 3.842413 35 H 2.120529 4.257471 4.328009 9.804907 5.703338 36 H 3.489345 1.079789 2.209213 6.600756 2.935598 37 H 4.817774 2.736339 2.724471 4.588996 2.160331 38 H 6.862283 5.070004 4.650051 2.672326 3.405781 39 H 6.185086 5.878830 4.636387 2.673429 3.405573 40 H 3.774809 4.025572 2.684689 4.598870 2.150005 41 H 4.927431 7.185822 6.345017 9.879749 6.994645 42 H 7.640290 10.040509 9.641589 14.004939 10.652596 43 H 6.486252 8.714629 8.629108 13.629453 9.850479 44 H 3.346416 5.072477 4.942818 9.818284 6.063557 45 H 2.568037 3.920049 3.501846 8.053084 4.426054 46 H 2.756480 4.792978 4.176446 8.557106 5.071363 47 H 2.695914 4.495606 4.397020 9.427548 5.582266 48 H 3.437558 5.712142 5.400458 10.232144 6.522783 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790594 2.428019 1.398834 0.000000 25 C 2.416583 2.791423 2.407780 1.387011 0.000000 26 C 8.040604 9.090347 9.055544 7.963892 6.748051 27 C 8.745367 9.665171 9.434412 8.229501 7.135735 28 C 10.127207 11.051290 10.803446 9.580514 8.506827 29 C 10.857391 11.880501 11.761700 10.597343 9.443648 30 C 10.304782 11.424964 11.467225 10.398983 9.160105 31 C 8.941109 10.082175 10.179500 9.159793 7.891928 32 H 8.018075 8.471269 8.183396 7.399975 6.885720 33 H 9.083679 10.056145 10.119659 9.224356 8.159660 34 H 5.164865 6.049770 5.881168 4.765495 3.585651 35 H 6.797222 8.069097 8.395337 7.546520 6.170308 36 H 2.925434 4.245406 5.260425 5.277663 4.281497 37 H 1.084764 2.136123 3.387188 3.875130 3.403063 38 H 2.149869 1.084044 2.155844 3.408237 3.875417 39 H 3.874704 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392715 2.145910 1.083809 41 H 8.335537 9.140727 8.776190 7.516196 6.523585 42 H 11.936886 12.950506 12.805831 11.622241 10.488598 43 H 11.010248 12.182455 12.310687 11.291836 10.021018 44 H 7.008254 8.169220 8.490683 7.734615 6.500016 45 H 5.359684 6.452187 6.740512 6.028951 4.845938 46 H 6.428530 7.414025 7.283324 6.127288 4.895808 47 H 6.782589 7.935644 8.076595 7.109943 5.797813 48 H 7.827474 8.928363 8.918352 7.807300 6.525282 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432184 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719438 2.393039 1.384654 32 H 5.544887 5.476000 6.264465 7.038910 7.092922 33 H 3.034826 3.512340 3.880294 3.869257 3.431292 34 H 3.200383 3.616129 5.002244 5.883807 5.639678 35 H 2.741186 4.020840 4.968492 5.019562 4.063743 36 H 7.287562 8.329526 9.607625 10.007315 9.163320 37 H 8.326031 9.169341 10.532822 11.146600 10.470350 38 H 10.063507 10.683222 12.069390 12.867020 12.364870 39 H 8.202779 8.286600 9.590068 10.701560 10.643210 40 H 5.939895 6.212014 7.563798 8.552805 8.362355 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405269 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166819 1.083626 44 H 2.741302 3.983142 4.909243 4.960308 4.027796 45 H 3.456949 4.471115 5.687872 6.111808 5.415214 46 H 3.349262 3.698042 4.806185 5.522590 5.295075 47 H 4.008998 4.733391 5.660680 5.994473 5.439589 48 H 2.668681 3.179050 3.942089 4.286208 3.917020 31 32 33 34 35 31 C 0.000000 32 H 6.393456 0.000000 33 H 2.978164 4.163942 0.000000 34 H 4.435484 4.928663 4.897702 0.000000 35 H 2.794225 7.125435 4.732058 3.525413 0.000000 36 H 7.802098 8.839791 8.524961 5.301000 5.200431 37 H 9.088573 8.481545 9.249608 5.693010 6.803263 38 H 11.008735 9.237433 10.896651 7.073141 8.938330 39 H 9.476141 7.437945 9.508969 5.045009 8.090200 40 H 7.150121 6.496439 7.571886 2.796257 5.628862 41 H 3.371672 5.128882 4.093460 3.183359 4.515380 42 H 3.388311 7.799524 4.631068 6.936519 6.026692 43 H 2.134222 7.888115 3.953949 6.557565 4.531519 44 H 2.794356 5.163906 2.704150 3.625321 2.586068 45 H 4.097227 4.597406 3.802833 2.518767 3.093433 46 H 4.291479 7.307728 6.166865 2.638680 3.062679 47 H 4.444629 8.538640 6.761870 3.911796 2.516202 48 H 3.115917 7.775851 5.644800 3.736505 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307234 0.000000 38 H 4.710564 2.465340 0.000000 39 H 6.291932 4.959201 4.300408 0.000000 40 H 4.750614 4.297056 4.959207 2.480375 0.000000 41 H 8.262570 8.872341 10.181792 7.468504 5.552378 42 H 11.069548 12.229712 13.941266 11.687695 9.578504 43 H 9.649560 11.089844 13.088962 11.590526 9.267798 44 H 5.959222 7.005540 8.971231 8.264132 6.072905 45 H 4.826557 5.466821 7.273132 6.602321 4.538216 46 H 5.805965 6.864307 8.441827 6.355287 4.009912 47 H 5.389100 6.971862 8.869971 7.526282 5.130729 48 H 6.710933 8.106946 9.920511 8.073233 5.681828 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476716 5.957383 4.500023 0.000000 45 H 4.551775 7.167041 6.063529 1.778650 0.000000 46 H 3.526560 6.486321 6.131803 4.755630 4.373529 47 H 4.898596 6.915779 6.024335 4.920824 4.846716 48 H 3.518229 5.189479 4.628757 4.444702 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363037 0.0722628 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455185761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000011 0.000040 -0.000046 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2824 1732. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 -0.000003638 -0.000001748 2 9 -0.000001119 -0.000001515 -0.000000577 3 9 0.000001530 0.000003792 0.000001297 4 8 0.000000420 0.000001420 -0.000000123 5 7 -0.000001965 0.000000273 0.000000944 6 7 -0.000002788 0.000001926 0.000001273 7 7 -0.000003148 0.000002024 0.000001588 8 7 0.000000424 -0.000001045 -0.000000726 9 7 0.000001178 0.000001332 0.000000194 10 6 -0.000003390 0.000003101 0.000003222 11 6 -0.000003202 0.000002393 0.000002342 12 6 -0.000002186 -0.000000154 0.000000566 13 6 0.000000288 0.000000132 -0.000000314 14 6 0.000000172 -0.000001789 -0.000000892 15 6 0.000002691 -0.000000812 -0.000001273 16 6 0.000001050 -0.000001815 -0.000001193 17 6 0.000000263 -0.000003398 -0.000001787 18 6 0.000000448 -0.000002039 -0.000000667 19 6 0.000001075 0.000000635 0.000000121 20 6 0.000000734 -0.000001339 -0.000001075 21 6 0.000000044 -0.000001998 -0.000000900 22 6 0.000000149 -0.000001392 -0.000000665 23 6 0.000000902 0.000000102 -0.000000533 24 6 0.000001683 0.000000671 0.000000289 25 6 0.000000889 0.000000322 -0.000000307 26 6 0.000000168 0.000000313 0.000000576 27 6 0.000000677 0.000002026 0.000000703 28 6 0.000001115 0.000002371 0.000000955 29 6 0.000000365 0.000001590 0.000000684 30 6 -0.000000366 0.000000351 0.000000223 31 6 -0.000000369 -0.000000087 0.000000231 32 1 -0.000003432 0.000003618 0.000002715 33 1 -0.000003146 0.000000930 0.000001439 34 1 0.000000625 0.000000593 0.000000251 35 1 0.000000211 -0.000002115 -0.000001026 36 1 -0.000000230 -0.000004142 -0.000001998 37 1 -0.000000683 -0.000003079 -0.000001200 38 1 -0.000000342 -0.000001879 -0.000000786 39 1 0.000002025 0.000001887 0.000000189 40 1 0.000001831 0.000000677 -0.000000268 41 1 0.000001308 0.000002544 0.000000831 42 1 0.000000484 0.000002086 0.000000802 43 1 -0.000000648 -0.000000391 -0.000000015 44 1 -0.000002156 -0.000001022 0.000000268 45 1 -0.000001639 -0.000000753 0.000000223 46 1 0.000002844 -0.000000201 -0.000000971 47 1 0.000002863 -0.000001940 -0.000001838 48 1 0.000002555 -0.000000569 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004142 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000151 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 20 25 27 DE= 1.03D-10 DEPred=-1.06D-10 R=-9.70D-01 Trust test=-9.70D-01 RLast= 2.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00269 0.00321 0.00396 0.00675 Eigenvalues --- 0.00878 0.00988 0.01225 0.01301 0.01630 Eigenvalues --- 0.01688 0.01796 0.01875 0.02092 0.02101 Eigenvalues --- 0.02150 0.02160 0.02187 0.02194 0.02204 Eigenvalues --- 0.02208 0.02211 0.02223 0.02233 0.02241 Eigenvalues --- 0.02248 0.02263 0.02270 0.02292 0.02395 Eigenvalues --- 0.02417 0.02489 0.02975 0.03620 0.04540 Eigenvalues --- 0.04780 0.05144 0.05402 0.05562 0.05633 Eigenvalues --- 0.05663 0.05960 0.06479 0.06583 0.06903 Eigenvalues --- 0.07561 0.08364 0.08663 0.09437 0.12696 Eigenvalues --- 0.15387 0.15501 0.15949 0.15968 0.15984 Eigenvalues --- 0.15998 0.16000 0.16000 0.16005 0.16008 Eigenvalues --- 0.16031 0.16055 0.16226 0.16798 0.17091 Eigenvalues --- 0.18881 0.19795 0.20654 0.22018 0.22132 Eigenvalues --- 0.22874 0.22965 0.23392 0.23498 0.24083 Eigenvalues --- 0.24552 0.24727 0.24805 0.24924 0.25003 Eigenvalues --- 0.25132 0.25189 0.25605 0.25968 0.26324 Eigenvalues --- 0.28454 0.29396 0.29432 0.30623 0.31542 Eigenvalues --- 0.33193 0.34010 0.34437 0.34555 0.34626 Eigenvalues --- 0.34698 0.34935 0.35111 0.35377 0.35410 Eigenvalues --- 0.35493 0.35515 0.35542 0.35579 0.35607 Eigenvalues --- 0.35642 0.35802 0.36077 0.36536 0.37350 Eigenvalues --- 0.38271 0.38997 0.40017 0.42093 0.42538 Eigenvalues --- 0.43122 0.43530 0.45812 0.46013 0.46470 Eigenvalues --- 0.46886 0.47070 0.47238 0.47605 0.47793 Eigenvalues --- 0.48067 0.49413 0.50178 0.50824 0.52550 Eigenvalues --- 0.52931 0.53819 0.54151 0.56310 0.60223 Eigenvalues --- 0.64911 0.68643 1.29958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.04769680D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57417 0.42583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27883 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94493 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 -0.00000 1.91840 A20 1.90477 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91094 0.00000 -0.00000 0.00000 -0.00000 1.91094 A31 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98768 -0.00000 -0.00000 -0.00000 -0.00000 1.98768 A40 2.13498 -0.00000 -0.00000 0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 0.00000 2.16035 A42 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24643 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 -0.00000 0.00000 0.00000 2.11105 A49 2.09065 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08148 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 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0.00001 -0.00000 -0.90987 D7 -3.00709 0.00000 -0.00001 0.00001 -0.00000 -3.00709 D8 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00000 0.00001 3.08294 D10 -0.00848 0.00000 0.00000 0.00000 0.00001 -0.00847 D11 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D12 -3.07727 0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07167 -0.00000 -0.00000 -0.00001 -0.00001 0.07166 D14 -1.57955 -0.00000 -0.00002 -0.00002 -0.00003 -1.57958 D15 2.56556 -0.00000 -0.00002 -0.00002 -0.00004 2.56552 D16 0.51210 -0.00000 -0.00002 -0.00002 -0.00004 0.51206 D17 1.48219 -0.00000 -0.00001 -0.00001 -0.00003 1.48216 D18 -0.65589 -0.00000 -0.00002 -0.00001 -0.00003 -0.65592 D19 -2.70935 -0.00000 -0.00002 -0.00001 -0.00003 -2.70938 D20 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 0.00000 0.00000 0.00000 0.00001 -0.00153 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.00591 -0.00000 -0.00000 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D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-9.785399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962847 7.941739 6.658617 2 9 0 -2.021707 10.798196 2.891765 3 9 0 2.340179 9.548770 -0.065729 4 8 0 1.107791 8.410832 4.429570 5 7 0 1.137100 11.162282 5.060780 6 7 0 2.176221 10.890469 5.875297 7 7 0 2.718717 12.534321 4.423055 8 7 0 -0.480990 7.355501 6.489421 9 7 0 3.709304 4.232243 12.047994 10 6 0 3.097543 11.737475 5.457421 11 6 0 1.479954 12.138135 4.199617 12 6 0 -0.086331 10.389877 5.134531 13 6 0 -0.045577 9.171316 4.177170 14 6 0 -1.328641 8.303226 4.362004 15 6 0 -1.298288 7.074197 3.443610 16 6 0 -1.460444 7.856835 5.794849 17 6 0 -2.194771 7.253720 8.031985 18 6 0 -0.875191 7.013589 7.768245 19 6 0 2.936675 4.705202 11.327115 20 6 0 0.108127 6.427769 8.697546 21 6 0 -0.141838 6.380008 10.075023 22 6 0 0.780161 5.813331 10.940735 23 6 0 1.975520 5.291930 10.432125 24 6 0 2.241537 5.342625 9.059754 25 6 0 1.310128 5.908375 8.201731 26 6 0 0.055300 9.666600 2.739412 27 6 0 1.169660 9.361780 1.958938 28 6 0 1.256998 9.855266 0.666166 29 6 0 0.273920 10.652372 0.102184 30 6 0 -0.842612 10.962877 0.872015 31 6 0 -0.929584 10.468163 2.162349 32 1 0 4.073989 11.786771 5.917634 33 1 0 0.802404 12.521193 3.448672 34 1 0 0.991285 7.991021 5.300429 35 1 0 -2.195753 8.921202 4.114644 36 1 0 -2.751461 7.047928 8.934032 37 1 0 -1.055070 6.804012 10.478682 38 1 0 0.586017 5.779393 12.006712 39 1 0 3.170474 4.938000 8.674123 40 1 0 1.505501 5.945622 7.136328 41 1 0 1.963392 8.748371 2.365267 42 1 0 0.385684 11.017513 -0.911564 43 1 0 -1.644752 11.582249 0.488356 44 1 0 -0.932493 11.037361 4.898118 45 1 0 -0.174734 10.048391 6.167504 46 1 0 -0.407952 6.477755 3.652753 47 1 0 -2.183980 6.456640 3.607635 48 1 0 -1.277923 7.380566 2.395341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820193 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664632 4.225886 4.798062 0.000000 5 N 5.452939 3.849058 5.507441 2.823077 0.000000 6 N 5.976506 5.150979 6.092850 3.062723 1.347996 7 N 7.640008 5.275472 5.404257 4.426996 2.188767 8 N 2.555762 5.212397 7.465883 2.807299 4.376163 9 N 9.344696 12.640916 13.299709 9.070218 10.171668 10 C 7.251125 5.802720 5.989091 4.010255 2.081228 11 C 6.587481 3.970837 5.063396 3.752889 1.345897 12 C 4.073151 2.990386 5.799838 2.416510 1.448734 13 C 4.022425 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977720 5.883574 2.439743 3.839578 15 C 3.722856 3.833541 5.628269 2.923684 5.025812 16 C 1.735085 4.170674 7.187055 2.960867 4.267560 17 C 1.717396 6.246208 9.560648 5.022272 5.933487 18 C 2.539891 6.278360 8.839507 4.126894 5.347086 19 C 8.189897 11.526719 12.394066 8.040686 9.176018 20 C 3.985000 7.572577 9.566488 4.811183 6.058091 21 C 4.697758 8.640226 10.910377 6.128373 7.046167 22 C 6.072624 9.873463 11.727293 7.017807 7.956918 23 C 6.756354 10.156467 11.333958 6.819909 8.000958 24 C 6.293367 9.272680 10.048673 5.669028 7.147026 25 C 4.977357 7.950296 9.091995 4.531272 6.123646 26 C 5.238752 2.370164 3.619858 2.354003 2.965823 27 C 6.417251 3.621917 2.346136 2.648047 3.586682 28 C 7.574837 4.073366 1.342717 4.033840 4.586425 29 C 7.798141 3.615651 2.348522 4.944302 5.058929 30 C 6.863486 2.344520 3.606829 4.793037 4.637324 31 C 5.543771 1.354142 4.062138 3.677473 3.626829 32 H 8.052974 6.876821 6.619318 4.733881 3.122419 33 H 6.741829 3.354768 4.852943 4.236803 2.134843 34 H 4.181180 4.770745 5.748195 0.973760 3.183644 35 H 2.831886 2.246961 6.200325 3.357538 4.126199 36 H 2.453792 7.148849 10.638360 6.086173 6.859365 37 H 4.418929 8.628395 11.412538 6.622054 7.290665 38 H 6.772909 10.727109 12.768286 8.038022 8.804837 39 H 7.120558 9.733258 9.916330 5.859304 7.478806 40 H 4.917197 7.348808 8.096232 3.682657 5.626469 41 H 6.584174 4.512206 2.586957 2.259941 3.711538 42 H 8.830667 4.506544 2.587024 5.986981 6.021168 43 H 7.284423 2.556015 4.507961 5.759128 5.368625 44 H 4.099337 2.295439 6.129116 3.358713 2.079731 45 H 3.528846 3.834577 6.740000 2.710514 2.046093 46 H 4.207844 4.674347 5.550718 2.576375 5.129768 47 H 3.481471 4.403170 6.597188 3.915380 5.940056 48 H 4.618377 3.532683 4.883507 3.300177 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464742 6.428699 0.000000 9 N 9.207850 11.315717 7.629616 0.000000 10 C 1.319421 1.359553 5.750879 10.006918 0.000000 11 C 2.202126 1.319630 5.653502 11.360904 2.087868 12 C 2.432791 3.601824 3.346478 10.005961 3.472367 13 C 3.282608 4.360228 2.972082 10.022148 4.254811 14 C 4.611718 5.855510 2.478426 10.051280 5.708336 15 C 5.705195 6.848986 3.166081 10.353168 6.717509 16 C 4.736533 6.420754 1.301190 8.886269 5.995704 17 C 6.081350 8.065450 2.308010 7.753435 7.398717 18 C 5.284370 7.388163 1.381191 6.860738 6.590722 19 C 8.279985 10.440721 6.489053 1.157718 9.161444 20 C 5.670785 7.897875 2.466489 5.386493 6.901304 21 C 6.584479 8.831936 3.731375 4.830817 7.779351 22 C 7.306503 9.560850 4.876781 3.507953 8.398361 23 C 7.221399 9.439994 5.083078 2.596146 8.218982 24 C 6.397157 8.570133 4.250934 3.509539 7.389429 25 C 5.566298 7.756653 2.869544 4.833136 6.686142 26 C 3.978686 4.260549 4.437494 11.381286 4.575078 27 C 4.322953 4.305400 5.222554 11.599611 4.647584 28 C 5.389959 4.840266 6.571128 12.929741 5.466849 29 C 6.083114 5.309303 7.227450 13.990078 6.150516 30 C 5.843922 5.269003 6.685744 13.817521 6.095143 31 C 4.859049 4.763393 5.349154 12.575053 5.355969 32 H 2.099207 2.151594 6.380511 9.735769 1.080589 33 H 3.230347 2.149850 6.130059 12.292482 3.149119 34 H 3.184548 4.939168 1.996292 8.188143 4.300800 35 H 5.108040 6.107517 3.321354 10.945047 6.144381 36 H 6.957229 8.965058 3.350487 7.704954 8.263747 37 H 6.952089 9.151422 4.067913 5.637020 8.172901 38 H 8.139171 10.377346 5.836363 3.485727 9.203245 39 H 6.652357 8.716637 4.893917 3.488759 7.522324 40 H 5.146997 7.228049 2.520396 5.649503 6.236897 41 H 4.117547 4.374749 4.992367 10.825840 4.447747 42 H 7.020231 6.016802 8.302772 15.001216 6.959632 43 H 6.640597 5.952157 7.431858 14.707608 6.870594 44 H 3.261987 3.974659 4.036358 10.907641 4.128459 45 H 2.514254 4.194640 2.729300 9.137477 3.750336 46 H 5.575814 6.859404 2.970262 9.616350 6.573429 47 H 6.619101 7.851087 3.465951 10.531781 7.694375 48 H 6.029977 6.829784 4.170997 11.311856 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433253 2.956435 2.519245 1.506546 2.483373 17 C 7.214441 4.761957 4.812048 3.914128 4.678578 18 C 6.674038 4.354086 4.270815 3.670321 4.345705 19 C 10.400565 8.933207 8.942132 8.924767 9.257251 20 C 7.397402 5.332091 5.290036 4.937466 5.477200 21 C 8.384905 6.363222 6.525745 6.143766 6.767194 22 C 9.270141 7.443627 7.596296 7.343454 7.881409 23 C 9.271476 7.635757 7.632754 7.538683 7.920456 24 C 8.389273 6.804491 6.612821 6.601529 6.860742 25 C 7.406461 5.607287 5.355540 5.238503 5.550017 26 C 3.204735 2.505950 1.524018 2.531183 3.008097 27 C 3.581211 3.566356 2.536460 3.624469 3.678051 28 C 4.212657 4.696449 3.806788 4.770071 4.688073 29 C 4.522275 5.052050 4.347541 5.121792 5.142014 30 C 4.224746 4.366845 3.843046 4.414747 4.684290 31 C 3.570034 3.090481 2.553974 3.112022 3.646448 32 H 3.131142 4.457894 5.180795 6.613885 7.562440 33 H 1.081539 2.859105 3.531495 4.813187 5.838039 34 H 4.318465 2.635012 1.931292 2.521937 3.087148 35 H 4.885356 2.765291 2.165577 1.093144 2.160361 36 H 8.138167 5.719068 5.870121 4.950114 5.679537 37 H 8.620085 6.508213 6.806781 6.303668 7.044458 38 H 10.108583 8.302740 8.556038 8.275096 8.863060 39 H 8.644131 7.270382 6.963227 7.082453 7.203571 40 H 6.853622 5.127623 4.644088 4.613841 4.771905 41 H 3.884464 3.816377 2.738217 3.875899 3.821549 42 H 5.345782 6.096884 5.430436 6.173879 6.111714 43 H 4.883263 5.043548 4.687996 5.084985 5.401491 44 H 2.742173 1.091383 2.188267 2.814222 4.237460 45 H 3.313246 1.091540 2.178847 2.763500 4.186622 46 H 5.991924 4.195689 2.767959 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170382 1.092123 48 H 5.787553 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025213 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438429 2.790349 24 C 5.539452 4.938565 3.764852 2.455697 2.420779 25 C 4.155195 3.758069 2.486971 3.723078 1.400146 26 C 3.861143 6.236676 5.761375 10.327945 6.781754 27 C 4.888407 7.255702 6.591165 10.609845 7.425908 28 C 6.138535 8.540377 7.941088 11.958274 8.807424 29 C 6.574913 8.973684 8.563275 12.979144 9.578884 30 C 5.853504 8.176267 7.947070 12.757375 9.094507 31 C 4.505098 6.810724 6.585067 11.495765 7.753092 32 H 6.788919 8.019749 7.120562 8.983573 7.223218 33 H 5.690454 7.598426 7.197690 11.301093 8.072331 34 H 2.504682 4.260981 3.244876 7.134571 3.842413 35 H 2.120529 4.257470 4.328010 9.804907 5.703338 36 H 3.489344 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736327 2.724473 4.588994 2.160331 38 H 6.862289 5.069998 4.650051 2.672326 3.405782 39 H 6.185080 5.878839 4.636388 2.673430 3.405573 40 H 3.774802 4.025585 2.684691 4.598870 2.150006 41 H 4.927426 7.185819 6.345013 9.879738 6.994638 42 H 7.640291 10.040515 9.641592 14.004931 10.652595 43 H 6.486259 8.714644 8.629117 13.629452 9.850485 44 H 3.346431 5.072514 4.942838 9.818284 6.063570 45 H 2.568042 3.920079 3.501862 8.053082 4.426063 46 H 2.756479 4.792965 4.176446 8.557120 5.071368 47 H 2.695915 4.495589 4.397021 9.427567 5.582275 48 H 3.437557 5.712132 5.400459 10.232155 6.522787 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040631 9.090369 9.055541 7.963864 6.748020 27 C 8.745389 9.665189 9.434404 8.229466 7.135699 28 C 10.127229 11.051307 10.803438 9.580479 8.506792 29 C 10.857416 11.880521 11.761695 10.597311 9.443617 30 C 10.304811 11.424987 11.467223 10.398956 9.160077 31 C 8.941140 10.082200 10.179500 9.159768 7.891902 32 H 8.018115 8.471294 8.183347 7.399852 6.885605 33 H 9.083738 10.056188 10.119638 9.224272 8.159578 34 H 5.164890 6.049790 5.881166 4.765466 3.585614 35 H 6.797231 8.069104 8.395337 7.546514 6.170300 36 H 2.925424 4.245402 5.260433 5.277679 4.281512 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335555 9.140741 8.776180 7.516158 6.523545 42 H 11.936910 12.950525 12.805825 11.622209 10.488566 43 H 11.010280 12.182481 12.310688 11.291812 10.020994 44 H 7.008311 8.169265 8.490686 7.734578 6.499977 45 H 5.359741 6.452232 6.740512 6.028907 4.845888 46 H 6.428524 7.414024 7.283337 6.127314 4.895834 47 H 6.782576 7.935637 8.076611 7.109982 5.797854 48 H 7.827473 8.928364 8.918362 7.807318 6.525298 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476036 6.264508 7.038951 7.092956 33 H 3.034784 3.512275 3.880227 3.869208 3.431266 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741189 4.020844 4.968498 5.019569 4.063751 36 H 7.287569 8.329528 9.607627 10.007322 9.163332 37 H 8.326082 9.169386 10.532867 11.146650 10.470404 38 H 10.063543 10.683253 12.069422 12.867056 12.364909 39 H 8.202729 8.286543 9.590009 10.701505 10.643162 40 H 5.939834 6.211947 7.563733 8.552746 8.362302 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983140 4.909241 4.960306 4.027795 45 H 3.456949 4.471114 5.687871 6.111807 5.415215 46 H 3.349258 3.698036 4.806178 5.522583 5.295069 47 H 4.008994 4.733386 5.660674 5.994466 5.439582 48 H 2.668674 3.179044 3.942083 4.286199 3.917011 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978144 4.163942 0.000000 34 H 4.435483 4.928663 4.897667 0.000000 35 H 2.794231 7.125441 4.732061 3.525412 0.000000 36 H 7.802111 8.839799 8.525008 5.301004 5.200429 37 H 9.088628 8.481644 9.249725 5.693055 6.803281 38 H 11.008774 9.237500 10.896731 7.073173 8.938341 39 H 9.476095 7.437758 9.508834 5.044960 8.090187 40 H 7.150069 6.496257 7.571743 2.796176 5.628848 41 H 3.371672 5.128918 4.093391 3.183354 4.515382 42 H 3.388311 7.799569 4.631021 6.936516 6.026699 43 H 2.134223 7.888148 3.953942 6.557564 4.531528 44 H 2.794357 5.163902 2.704168 3.625322 2.586075 45 H 4.097228 4.597395 3.802841 2.518768 3.093429 46 H 4.291475 7.307744 6.166827 2.638688 3.062680 47 H 4.444623 8.538651 6.761846 3.911801 2.516200 48 H 3.115908 7.775869 5.644760 3.736508 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307202 0.000000 38 H 4.710552 2.465337 0.000000 39 H 6.291952 4.959200 4.300408 0.000000 40 H 4.750636 4.297056 4.959206 2.480373 0.000000 41 H 8.262567 8.872382 10.181820 7.468443 5.552304 42 H 11.069555 12.229761 13.941301 11.687640 9.578446 43 H 9.649576 11.089901 13.089003 11.590480 9.267750 44 H 5.959263 7.005638 8.971299 8.264064 6.072825 45 H 4.826591 5.466923 7.273200 6.602246 4.538119 46 H 5.805948 6.864293 8.441819 6.355323 4.009958 47 H 5.389078 6.971829 8.869952 7.526337 5.130798 48 H 6.710920 8.106940 9.920508 8.073256 5.681854 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957381 4.500025 0.000000 45 H 4.551774 7.167040 6.063530 1.778651 0.000000 46 H 3.526555 6.486313 6.131798 4.755637 4.373535 47 H 4.898592 6.915772 6.024329 4.920830 4.846718 48 H 3.518227 5.189470 4.628747 4.444701 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363032 0.0722630 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455031957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000039 -0.000014 0.000021 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 950. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2397 2226. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000079 -0.000003752 -0.000001790 2 9 -0.000001022 -0.000001522 -0.000000359 3 9 0.000001596 0.000003759 0.000001264 4 8 0.000000617 0.000001080 0.000000453 5 7 -0.000002380 0.000000932 0.000001357 6 7 -0.000002622 0.000001642 0.000001535 7 7 -0.000003396 0.000002837 0.000002376 8 7 0.000000631 -0.000001173 -0.000000717 9 7 0.000001206 0.000001277 0.000000247 10 6 -0.000003315 0.000002747 0.000002340 11 6 -0.000003125 0.000001415 0.000001754 12 6 -0.000001567 -0.000000269 0.000000340 13 6 -0.000000136 -0.000000000 0.000000077 14 6 0.000000813 -0.000001151 -0.000000875 15 6 0.000002345 -0.000001028 -0.000001226 16 6 0.000000570 -0.000001951 -0.000000961 17 6 0.000000097 -0.000003328 -0.000001581 18 6 0.000000453 -0.000001946 -0.000001201 19 6 0.000001001 0.000000723 -0.000000055 20 6 0.000000526 -0.000001247 -0.000000717 21 6 -0.000000054 -0.000001984 -0.000000943 22 6 0.000000140 -0.000001308 -0.000000650 23 6 0.000000911 0.000000055 -0.000000203 24 6 0.000001462 0.000000769 -0.000000152 25 6 0.000001388 0.000000092 -0.000000384 26 6 0.000000111 0.000000614 0.000000148 27 6 0.000000826 0.000001930 0.000000678 28 6 0.000000926 0.000002464 0.000000851 29 6 0.000000406 0.000001666 0.000000630 30 6 -0.000000278 0.000000292 0.000000256 31 6 -0.000000431 -0.000000236 -0.000000013 32 1 -0.000003457 0.000003584 0.000002808 33 1 -0.000003037 0.000001169 0.000001477 34 1 0.000000631 0.000000717 0.000000101 35 1 0.000000238 -0.000002099 -0.000001072 36 1 -0.000000161 -0.000004173 -0.000001900 37 1 -0.000000638 -0.000002988 -0.000001216 38 1 -0.000000339 -0.000001840 -0.000000760 39 1 0.000002066 0.000001816 0.000000205 40 1 0.000001777 0.000000637 -0.000000250 41 1 0.000001218 0.000002627 0.000000831 42 1 0.000000522 0.000002094 0.000000815 43 1 -0.000000714 -0.000000388 0.000000059 44 1 -0.000002303 -0.000001107 0.000000200 45 1 -0.000001870 -0.000000729 0.000000208 46 1 0.000002913 -0.000000159 -0.000001004 47 1 0.000002945 -0.000001932 -0.000001848 48 1 0.000002588 -0.000000628 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004173 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000032 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= -9.19D-11 DEPred=-9.79D-11 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00213 0.00319 0.00338 0.00688 Eigenvalues --- 0.00930 0.00991 0.01258 0.01304 0.01628 Eigenvalues --- 0.01682 0.01794 0.01877 0.02087 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02192 0.02204 Eigenvalues --- 0.02209 0.02211 0.02223 0.02233 0.02238 Eigenvalues --- 0.02257 0.02262 0.02269 0.02287 0.02384 Eigenvalues --- 0.02417 0.02488 0.02915 0.03680 0.04568 Eigenvalues --- 0.04773 0.05151 0.05420 0.05561 0.05661 Eigenvalues --- 0.05761 0.06078 0.06539 0.06839 0.07462 Eigenvalues --- 0.07528 0.08401 0.08657 0.09538 0.12680 Eigenvalues --- 0.15337 0.15473 0.15923 0.15957 0.15980 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16010 Eigenvalues --- 0.16031 0.16043 0.16207 0.16712 0.17123 Eigenvalues --- 0.18830 0.19649 0.20882 0.22021 0.22073 Eigenvalues --- 0.22799 0.22925 0.23339 0.23492 0.24047 Eigenvalues --- 0.24569 0.24727 0.24862 0.24931 0.25002 Eigenvalues --- 0.25112 0.25172 0.25822 0.25960 0.26219 Eigenvalues --- 0.28457 0.29412 0.29442 0.30582 0.31657 Eigenvalues --- 0.33181 0.34145 0.34449 0.34555 0.34631 Eigenvalues --- 0.34700 0.34947 0.35108 0.35353 0.35419 Eigenvalues --- 0.35493 0.35540 0.35543 0.35581 0.35613 Eigenvalues --- 0.35625 0.35807 0.36083 0.36504 0.37945 Eigenvalues --- 0.38244 0.39240 0.40015 0.42155 0.42543 Eigenvalues --- 0.43263 0.43579 0.45815 0.46053 0.46447 Eigenvalues --- 0.46861 0.47079 0.47340 0.47555 0.47762 Eigenvalues --- 0.48065 0.49325 0.50242 0.51332 0.52407 Eigenvalues --- 0.53111 0.53831 0.54204 0.56180 0.60147 Eigenvalues --- 0.64912 0.68162 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.00687572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99917 0.00083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.050847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941699 6.658600 2 9 0 -2.021703 10.798209 2.891775 3 9 0 2.340167 9.548771 -0.065736 4 8 0 1.107784 8.410817 4.429560 5 7 0 1.137111 11.162260 5.060789 6 7 0 2.176232 10.890429 5.875301 7 7 0 2.718740 12.534294 4.423078 8 7 0 -0.480994 7.355502 6.489415 9 7 0 3.709321 4.232305 12.048008 10 6 0 3.097560 11.737432 5.457434 11 6 0 1.479972 12.138121 4.199638 12 6 0 -0.086326 10.389865 5.134535 13 6 0 -0.045581 9.171309 4.177166 14 6 0 -1.328649 8.303225 4.361999 15 6 0 -1.298305 7.074201 3.443596 16 6 0 -1.460451 7.856825 5.794841 17 6 0 -2.194781 7.253688 8.031970 18 6 0 -0.875196 7.013578 7.768236 19 6 0 2.936688 4.705250 11.327125 20 6 0 0.108126 6.427772 8.697542 21 6 0 -0.141844 6.380010 10.075018 22 6 0 0.780161 5.813347 10.940734 23 6 0 1.975528 5.291962 10.432129 24 6 0 2.241550 5.342658 9.059760 25 6 0 1.310136 5.908394 8.201732 26 6 0 0.055295 9.666600 2.739411 27 6 0 1.169652 9.361777 1.958932 28 6 0 1.256990 9.855270 0.666163 29 6 0 0.273916 10.652386 0.102188 30 6 0 -0.842612 10.962894 0.872023 31 6 0 -0.929584 10.468173 2.162355 32 1 0 4.074007 11.786714 5.917645 33 1 0 0.802424 12.521194 3.448698 34 1 0 0.991280 7.991009 5.300420 35 1 0 -2.195758 8.921207 4.114645 36 1 0 -2.751472 7.047885 8.934014 37 1 0 -1.055083 6.804003 10.478673 38 1 0 0.586013 5.779409 12.006710 39 1 0 3.170494 4.938045 8.674132 40 1 0 1.505513 5.945642 7.136329 41 1 0 1.963381 8.748360 2.365256 42 1 0 0.385680 11.017532 -0.911558 43 1 0 -1.644749 11.582274 0.488369 44 1 0 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6.246214 9.560649 5.022274 5.933495 18 C 2.539891 6.278358 8.839507 4.126892 5.347075 19 C 8.189897 11.526704 12.394064 8.040678 9.175969 20 C 3.985000 7.572570 9.566488 4.811180 6.058066 21 C 4.697758 8.640216 10.910377 6.128372 7.046143 22 C 6.072624 9.873450 11.727293 7.017803 7.956886 23 C 6.756354 10.156454 11.333956 6.819902 8.000915 24 C 6.293368 9.272669 10.048671 5.669018 7.146979 25 C 4.977358 7.950288 9.091993 4.531263 6.123607 26 C 5.238759 2.370164 3.619858 2.354003 2.965826 27 C 6.417255 3.621917 2.346136 2.648048 3.586686 28 C 7.574840 4.073366 1.342717 4.033841 4.586430 29 C 7.798147 3.615651 2.348522 4.944302 5.058934 30 C 6.863494 2.344520 3.606829 4.793038 4.637328 31 C 5.543781 1.354142 4.062138 3.677473 3.626832 32 H 8.052991 6.876825 6.619324 4.733874 3.122419 33 H 6.741855 3.354778 4.852958 4.236807 2.134843 34 H 4.181186 4.770745 5.748196 0.973760 3.183634 35 H 2.831888 2.246963 6.200326 3.357538 4.126200 36 H 2.453793 7.148856 10.638361 6.086176 6.859376 37 H 4.418928 8.628386 11.412538 6.622054 7.290650 38 H 6.772909 10.727096 12.768285 8.038019 8.804806 39 H 7.120558 9.733246 9.916327 5.859292 7.478753 40 H 4.917198 7.348803 8.096230 3.682645 5.626428 41 H 6.584176 4.512205 2.586957 2.259942 3.711541 42 H 8.830672 4.506544 2.587024 5.986981 6.021173 43 H 7.284432 2.556015 4.507962 5.759128 5.368629 44 H 4.099367 2.295437 6.129114 3.358713 2.079731 45 H 3.528869 3.834574 6.740002 2.710516 2.046093 46 H 4.207830 4.674346 5.550713 2.576375 5.129766 47 H 3.481448 4.403173 6.597186 3.915380 5.940056 48 H 4.618364 3.532682 4.883506 3.300179 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464717 6.428680 0.000000 9 N 9.207784 11.315645 7.629616 0.000000 10 C 1.319421 1.359553 5.750856 10.006840 0.000000 11 C 2.202126 1.319630 5.653487 11.360846 2.087867 12 C 2.432790 3.601824 3.346465 10.005928 3.472367 13 C 3.282604 4.360230 2.972076 10.022135 4.254810 14 C 4.611713 5.855512 2.478427 10.051282 5.708334 15 C 5.705190 6.848988 3.166092 10.353192 6.717506 16 C 4.736528 6.420754 1.301190 8.886269 5.995700 17 C 6.081354 8.065456 2.308009 7.753434 7.398721 18 C 5.284354 7.388150 1.381191 6.860738 6.590705 19 C 8.279922 10.440655 6.489053 1.157718 9.161372 20 C 5.670751 7.897845 2.466489 5.386493 6.901269 21 C 6.584450 8.831906 3.731374 4.830817 7.779318 22 C 7.306462 9.560808 4.876780 3.507953 8.398315 23 C 7.221343 9.439938 5.083079 2.596146 8.218919 24 C 6.397094 8.570073 4.250936 3.509539 7.389360 25 C 5.566244 7.756606 2.869546 4.833136 6.686086 26 C 3.978686 4.260556 4.437490 11.381276 4.575081 27 C 4.322953 4.305409 5.222552 11.599605 4.647588 28 C 5.389961 4.840278 6.571126 12.929736 5.466855 29 C 6.083117 5.309316 7.227448 13.990070 6.150524 30 C 5.843925 5.269014 6.685742 13.817509 6.095150 31 C 4.859050 4.763402 5.349151 12.575040 5.355974 32 H 2.099207 2.151594 6.380486 9.735679 1.080589 33 H 3.230347 2.149850 6.130049 12.292431 3.149119 34 H 3.184531 4.939158 1.996289 8.188134 4.300785 35 H 5.108037 6.107521 3.321353 10.945045 6.144381 36 H 6.957237 8.965068 3.350487 7.704953 8.263754 37 H 6.952072 9.151404 4.067911 5.637019 8.172882 38 H 8.139134 10.377305 5.836362 3.485726 9.203202 39 H 6.652284 8.716566 4.893919 3.488759 7.522242 40 H 5.146939 7.228000 2.520399 5.649503 6.236837 41 H 4.117546 4.374756 4.992366 10.825837 4.447750 42 H 7.020234 6.016816 8.302770 15.001208 6.959641 43 H 6.640601 5.952168 7.431856 14.707595 6.870601 44 H 3.261989 3.974659 4.036349 10.907608 4.128459 45 H 2.514255 4.194640 2.729283 9.137443 3.750336 46 H 5.575807 6.859404 2.970277 9.616382 6.573425 47 H 6.619095 7.851089 3.465964 10.531812 7.694372 48 H 6.029974 6.829790 4.171007 11.311880 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756169 2.548381 1.560127 0.000000 15 C 5.825265 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956437 2.519246 1.506546 2.483373 17 C 7.214448 4.761966 4.812052 3.914128 4.678574 18 C 6.674028 4.354080 4.270813 3.670321 4.345711 19 C 10.400512 8.933176 8.942120 8.924769 9.257274 20 C 7.397377 5.332074 5.290030 4.937467 5.477213 21 C 8.384881 6.363207 6.525739 6.143765 6.767204 22 C 9.270106 7.443606 7.596289 7.343454 7.881424 23 C 9.271430 7.635730 7.632744 7.538685 7.920477 24 C 8.389225 6.804462 6.612810 6.601533 6.860766 25 C 7.406423 5.607262 5.355531 5.238507 5.550038 26 C 3.204744 2.505950 1.524018 2.531183 3.008096 27 C 3.581222 3.566356 2.536460 3.624468 3.678049 28 C 4.212669 4.696449 3.806789 4.770071 4.688072 29 C 4.522287 5.052050 4.347541 5.121793 5.142013 30 C 4.224758 4.366845 3.843046 4.414748 4.684290 31 C 3.570044 3.090481 2.553974 3.112023 3.646447 32 H 3.131142 4.457894 5.180793 6.613881 7.562435 33 H 1.081539 2.859105 3.531502 4.813195 5.838049 34 H 4.318458 2.635007 1.931291 2.521940 3.087155 35 H 4.885361 2.765291 2.165577 1.093144 2.160361 36 H 8.138178 5.719080 5.870126 4.950114 5.679531 37 H 8.620069 6.508203 6.806777 6.303666 7.044463 38 H 10.108549 8.302719 8.556031 8.275095 8.863073 39 H 8.644076 7.270349 6.963215 7.082458 7.203598 40 H 6.853583 5.127597 4.644078 4.613847 4.771930 41 H 3.884472 3.816378 2.738217 3.875898 3.821547 42 H 5.345795 6.096884 5.430436 6.173880 6.111713 43 H 4.883274 5.043547 4.687996 5.084986 5.401491 44 H 2.742171 1.091383 2.188267 2.814224 4.237462 45 H 3.313245 1.091540 2.178847 2.763497 4.186621 46 H 5.991927 4.195689 2.767958 2.164035 1.091870 47 H 6.786333 4.711889 3.502371 2.170383 1.092123 48 H 5.787560 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715890 3.025213 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774321 2.455155 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539453 4.938565 3.764852 2.455697 2.420779 25 C 4.155197 3.758069 2.486972 3.723078 1.400146 26 C 3.861144 6.236680 5.761374 10.327935 6.781750 27 C 4.888407 7.255704 6.591165 10.609839 7.425906 28 C 6.138535 8.540379 7.941088 11.958269 8.807422 29 C 6.574914 8.973687 8.563275 12.979137 9.578881 30 C 5.853505 8.176271 7.947069 12.757365 9.094502 31 C 4.505099 6.810728 6.585066 11.495754 7.753087 32 H 6.788913 8.019751 7.120543 8.983490 7.223178 33 H 5.690459 7.598436 7.197683 11.301047 8.072311 34 H 2.504684 4.260984 3.244876 7.134563 3.842409 35 H 2.120529 4.257470 4.328008 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600764 2.935602 37 H 4.817783 2.736327 2.724472 4.588994 2.160331 38 H 6.862288 5.069998 4.650051 2.672326 3.405782 39 H 6.185082 5.878839 4.636388 2.673430 3.405573 40 H 3.774805 4.025585 2.684692 4.598870 2.150006 41 H 4.927425 7.185820 6.345013 9.879735 6.994637 42 H 7.640292 10.040517 9.641591 14.004924 10.652593 43 H 6.486261 8.714648 8.629116 13.629440 9.850481 44 H 3.346437 5.072528 4.942835 9.818254 6.063557 45 H 2.568042 3.920089 3.501853 8.053049 4.426043 46 H 2.756479 4.792962 4.176455 8.557150 5.071386 47 H 2.695914 4.495582 4.397028 9.427597 5.582291 48 H 3.437557 5.712128 5.400465 10.232178 6.522799 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040627 9.090362 9.055533 7.963856 6.748014 27 C 8.745388 9.665186 9.434400 8.229461 7.135694 28 C 10.127227 11.051304 10.803434 9.580475 8.506789 29 C 10.857412 11.880516 11.761689 10.597306 9.443613 30 C 10.304805 11.424979 11.467214 10.398949 9.160072 31 C 8.941133 10.082191 10.179490 9.159760 7.891895 32 H 8.018079 8.471243 8.183275 7.399773 6.885541 33 H 9.083716 10.056157 10.119599 9.224233 8.159548 34 H 5.164888 6.049787 5.881160 4.765456 3.585605 35 H 6.797227 8.069100 8.395335 7.546514 6.170301 36 H 2.925425 4.245402 5.260432 5.277678 4.281511 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335556 9.140740 8.776177 7.516154 6.523541 42 H 11.936907 12.950520 12.805819 11.622204 10.488563 43 H 11.010273 12.182472 12.310678 11.291804 10.020989 44 H 7.008297 8.169244 8.490660 7.734552 6.499956 45 H 5.359724 6.452208 6.740482 6.028874 4.845859 46 H 6.428540 7.414045 7.283364 6.127345 4.895862 47 H 6.782588 7.935656 8.076638 7.110013 5.797881 48 H 7.827482 8.928378 8.918382 7.807341 6.525319 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544917 5.476039 6.264513 7.038959 7.092963 33 H 3.034797 3.512289 3.880243 3.869224 3.431282 34 H 3.200382 3.616125 5.002241 5.883805 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287573 8.329530 9.607630 10.007325 9.163337 37 H 8.326078 9.169385 10.532866 11.146646 10.470398 38 H 10.063536 10.683250 12.069419 12.867050 12.364900 39 H 8.202720 8.286536 9.590004 10.701499 10.643154 40 H 5.939828 6.211942 7.563730 8.552743 8.362298 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349255 3.698032 4.806174 5.522580 5.295067 47 H 4.008993 4.733385 5.660673 5.994466 5.439583 48 H 2.668673 3.179044 3.942082 4.286198 3.917010 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978158 4.163942 0.000000 34 H 4.435484 4.928646 4.897664 0.000000 35 H 2.794233 7.125440 4.732070 3.525414 0.000000 36 H 7.802116 8.839805 8.525021 5.301007 5.200430 37 H 9.088621 8.481624 9.249710 5.693055 6.803274 38 H 11.008764 9.237452 10.896700 7.073171 8.938336 39 H 9.476086 7.437662 9.508788 5.044948 8.090189 40 H 7.150064 6.496189 7.571713 2.796163 5.628852 41 H 3.371672 5.128919 4.093403 3.183355 4.515382 42 H 3.388311 7.799578 4.631038 6.936517 6.026701 43 H 2.134223 7.888156 3.953956 6.557565 4.531530 44 H 2.794354 5.163903 2.704165 3.625319 2.586077 45 H 4.097226 4.597396 3.802839 2.518764 3.093425 46 H 4.291474 7.307737 6.166835 2.638697 3.062679 47 H 4.444624 8.538646 6.761856 3.911807 2.516200 48 H 3.115907 7.775868 5.644772 3.736516 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307203 0.000000 38 H 4.710553 2.465337 0.000000 39 H 6.291951 4.959200 4.300408 0.000000 40 H 4.750635 4.297056 4.959206 2.480373 0.000000 41 H 8.262569 8.872383 10.181820 7.468437 5.552298 42 H 11.069558 12.229758 13.941296 11.687635 9.578444 43 H 9.649582 11.089893 13.088992 11.590472 9.267747 44 H 5.959280 7.005629 8.971279 8.264034 6.072804 45 H 4.826603 5.466912 7.273178 6.602211 4.538090 46 H 5.805943 6.864303 8.441839 6.355358 4.009989 47 H 5.389068 6.971834 8.869968 7.526374 5.130830 48 H 6.710914 8.106944 9.920520 8.073284 5.681879 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500022 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526551 6.486310 6.131796 4.755638 4.373535 47 H 4.898590 6.915772 6.024331 4.920833 4.846716 48 H 3.518226 5.189469 4.628746 4.444701 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459589983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000033 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2584 2494. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000227 -0.000003519 -0.000001631 2 9 -0.000001123 -0.000001564 -0.000000355 3 9 0.000001568 0.000003789 0.000001295 4 8 0.000000664 0.000001101 0.000000241 5 7 -0.000002800 0.000001016 0.000001110 6 7 -0.000002386 0.000001745 0.000001975 7 7 -0.000003714 0.000002636 0.000002683 8 7 0.000000732 -0.000001154 -0.000000869 9 7 0.000001128 0.000001239 0.000000165 10 6 -0.000003139 0.000002825 0.000001975 11 6 -0.000002752 0.000001518 0.000001446 12 6 -0.000001672 -0.000000425 0.000000405 13 6 -0.000000073 -0.000000008 0.000000100 14 6 0.000000846 -0.000001334 -0.000000838 15 6 0.000002331 -0.000000991 -0.000001252 16 6 0.000000288 -0.000001970 -0.000001160 17 6 -0.000000064 -0.000003392 -0.000001590 18 6 0.000000336 -0.000001920 -0.000000887 19 6 0.000001135 0.000000730 0.000000082 20 6 0.000000597 -0.000001239 -0.000000758 21 6 -0.000000026 -0.000001962 -0.000000868 22 6 0.000000068 -0.000001272 -0.000000700 23 6 0.000000887 0.000000018 -0.000000226 24 6 0.000001435 0.000000771 -0.000000151 25 6 0.000001385 0.000000099 -0.000000397 26 6 0.000000191 0.000000628 0.000000220 27 6 0.000000846 0.000001952 0.000000667 28 6 0.000000879 0.000002490 0.000000808 29 6 0.000000418 0.000001627 0.000000656 30 6 -0.000000245 0.000000246 0.000000223 31 6 -0.000000344 -0.000000162 -0.000000029 32 1 -0.000003546 0.000003589 0.000002839 33 1 -0.000003044 0.000001088 0.000001492 34 1 0.000000583 0.000000731 0.000000165 35 1 0.000000249 -0.000002073 -0.000001070 36 1 -0.000000142 -0.000004212 -0.000001959 37 1 -0.000000646 -0.000002999 -0.000001201 38 1 -0.000000348 -0.000001858 -0.000000753 39 1 0.000002092 0.000001791 0.000000188 40 1 0.000001794 0.000000640 -0.000000300 41 1 0.000001244 0.000002636 0.000000867 42 1 0.000000512 0.000002077 0.000000838 43 1 -0.000000736 -0.000000401 0.000000051 44 1 -0.000002231 -0.000001059 0.000000187 45 1 -0.000001881 -0.000000730 0.000000324 46 1 0.000002917 -0.000000157 -0.000001007 47 1 0.000002963 -0.000001922 -0.000001855 48 1 0.000002601 -0.000000657 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000071 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= 7.28D-12 DEPred=-6.05D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00108 0.00241 0.00317 0.00345 0.00670 Eigenvalues --- 0.00939 0.01030 0.01208 0.01270 0.01626 Eigenvalues --- 0.01699 0.01811 0.01896 0.02100 0.02110 Eigenvalues --- 0.02151 0.02159 0.02186 0.02196 0.02202 Eigenvalues --- 0.02211 0.02213 0.02222 0.02233 0.02237 Eigenvalues --- 0.02253 0.02265 0.02273 0.02291 0.02387 Eigenvalues --- 0.02431 0.02490 0.02966 0.03694 0.04576 Eigenvalues --- 0.04753 0.05231 0.05416 0.05559 0.05664 Eigenvalues --- 0.05775 0.06045 0.06574 0.06905 0.07526 Eigenvalues --- 0.07737 0.08423 0.08580 0.09509 0.12684 Eigenvalues --- 0.15200 0.15565 0.15903 0.15974 0.15978 Eigenvalues --- 0.15998 0.16000 0.16000 0.16006 0.16006 Eigenvalues --- 0.16029 0.16062 0.16256 0.16865 0.17256 Eigenvalues --- 0.18864 0.19277 0.20885 0.21844 0.22026 Eigenvalues --- 0.22684 0.22910 0.23343 0.23511 0.24015 Eigenvalues --- 0.24549 0.24646 0.24907 0.24936 0.24989 Eigenvalues --- 0.25086 0.25180 0.25705 0.25981 0.26263 Eigenvalues --- 0.28474 0.29409 0.29444 0.30582 0.31431 Eigenvalues --- 0.33168 0.34158 0.34381 0.34524 0.34628 Eigenvalues --- 0.34688 0.34932 0.34954 0.35351 0.35412 Eigenvalues --- 0.35491 0.35530 0.35542 0.35576 0.35600 Eigenvalues --- 0.35627 0.35798 0.36087 0.36384 0.37981 Eigenvalues --- 0.38215 0.39174 0.40085 0.42152 0.42541 Eigenvalues --- 0.43304 0.43550 0.45815 0.45972 0.46461 Eigenvalues --- 0.46784 0.47086 0.47273 0.47533 0.47774 Eigenvalues --- 0.48078 0.49308 0.50321 0.51628 0.52263 Eigenvalues --- 0.53078 0.53796 0.54195 0.56221 0.59984 Eigenvalues --- 0.64819 0.67085 1.29569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.07679576D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26526 0.73474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 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0.00000 -0.00000 0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 0.00000 -0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.741055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962852 7.941727 6.658612 2 9 0 -2.021706 10.798200 2.891767 3 9 0 2.340175 9.548769 -0.065732 4 8 0 1.107788 8.410828 4.429567 5 7 0 1.137103 11.162274 5.060784 6 7 0 2.176222 10.890455 5.875302 7 7 0 2.718728 12.534309 4.423066 8 7 0 -0.480991 7.355501 6.489418 9 7 0 3.709310 4.232263 12.047997 10 6 0 3.097548 11.737459 5.457430 11 6 0 1.479963 12.138129 4.199625 12 6 0 -0.086331 10.389874 5.134531 13 6 0 -0.045579 9.171314 4.177168 14 6 0 -1.328644 8.303226 4.362002 15 6 0 -1.298295 7.074199 3.443606 16 6 0 -1.460447 7.856832 5.794846 17 6 0 -2.194773 7.253712 8.031980 18 6 0 -0.875192 7.013586 7.768242 19 6 0 2.936680 4.705218 11.327117 20 6 0 0.108127 6.427771 8.697545 21 6 0 -0.141840 6.380006 10.075021 22 6 0 0.780161 5.813334 10.940734 23 6 0 1.975523 5.291941 10.432125 24 6 0 2.241544 5.342640 9.059756 25 6 0 1.310133 5.908385 8.201731 26 6 0 0.055298 9.666600 2.739411 27 6 0 1.169657 9.361778 1.958936 28 6 0 1.256995 9.855267 0.666164 29 6 0 0.273918 10.652375 0.102184 30 6 0 -0.842612 10.962881 0.872016 31 6 0 -0.929585 10.468166 2.162349 32 1 0 4.073993 11.786749 5.917645 33 1 0 0.802415 12.521192 3.448679 34 1 0 0.991282 7.991018 5.300426 35 1 0 -2.195755 8.921204 4.114645 36 1 0 -2.751463 7.047917 8.934028 37 1 0 -1.055076 6.804004 10.478679 38 1 0 0.586015 5.779393 12.006710 39 1 0 3.170484 4.938020 8.674125 40 1 0 1.505508 5.945635 7.136328 41 1 0 1.963388 8.748367 2.365263 42 1 0 0.385683 11.017518 -0.911563 43 1 0 -1.644751 11.582256 0.488358 44 1 0 -0.932490 11.037361 4.898118 45 1 0 -0.174737 10.048387 6.167503 46 1 0 -0.407959 6.477756 3.652746 47 1 0 -2.183988 6.456643 3.607631 48 1 0 -1.277932 7.380570 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820199 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664633 4.225886 4.798062 0.000000 5 N 5.452945 3.849060 5.507444 2.823075 0.000000 6 N 5.976509 5.150980 6.092855 3.062720 1.347996 7 N 7.640014 5.275478 5.404263 4.426993 2.188767 8 N 2.555762 5.212396 7.465882 2.807298 4.376157 9 N 9.344696 12.640911 13.299707 9.070215 10.171650 10 C 7.251128 5.802723 5.989098 4.010252 2.081227 11 C 6.587489 3.970843 5.063400 3.752887 1.345897 12 C 4.073158 2.990385 5.799838 2.416509 1.448734 13 C 4.022428 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883574 2.439743 3.839578 15 C 3.722851 3.833541 5.628268 2.923685 5.025813 16 C 1.735085 4.170675 7.187054 2.960866 4.267559 17 C 1.717396 6.246211 9.560648 5.022271 5.933487 18 C 2.539891 6.278360 8.839507 4.126893 5.347081 19 C 8.189897 11.526715 12.394064 8.040683 9.176001 20 C 3.985000 7.572576 9.566487 4.811181 6.058081 21 C 4.697758 8.640224 10.910377 6.128373 7.046159 22 C 6.072624 9.873460 11.727293 7.017806 7.956908 23 C 6.756354 10.156463 11.333956 6.819907 8.000942 24 C 6.293368 9.272676 10.048670 5.669023 7.147007 25 C 4.977358 7.950293 9.091992 4.531267 6.123629 26 C 5.238755 2.370164 3.619858 2.354003 2.965825 27 C 6.417253 3.621917 2.346136 2.648048 3.586685 28 C 7.574838 4.073366 1.342717 4.033841 4.586429 29 C 7.798143 3.615651 2.348522 4.944302 5.058933 30 C 6.863489 2.344520 3.606829 4.793038 4.637328 31 C 5.543775 1.354142 4.062138 3.677473 3.626832 32 H 8.052975 6.876825 6.619326 4.733877 3.122419 33 H 6.741840 3.354775 4.852946 4.236802 2.134843 34 H 4.181181 4.770745 5.748195 0.973760 3.183639 35 H 2.831887 2.246962 6.200326 3.357538 4.126199 36 H 2.453792 7.148852 10.638360 6.086173 6.859366 37 H 4.418929 8.628395 11.412539 6.622055 7.290662 38 H 6.772909 10.727107 12.768286 8.038022 8.804828 39 H 7.120558 9.733253 9.916326 5.859298 7.478784 40 H 4.917198 7.348805 8.096228 3.682650 5.626449 41 H 6.584174 4.512205 2.586957 2.259942 3.711540 42 H 8.830669 4.506544 2.587024 5.986981 6.021172 43 H 7.284426 2.556015 4.507962 5.759128 5.368629 44 H 4.099348 2.295438 6.129114 3.358713 2.079731 45 H 3.528851 3.834575 6.740001 2.710515 2.046093 46 H 4.207840 4.674346 5.550715 2.576375 5.129767 47 H 3.481464 4.403171 6.597188 3.915381 5.940056 48 H 4.618372 3.532681 4.883507 3.300179 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464731 6.428691 0.000000 9 N 9.207826 11.315688 7.629616 0.000000 10 C 1.319421 1.359553 5.750869 10.006887 0.000000 11 C 2.202126 1.319630 5.653496 11.360883 2.087867 12 C 2.432790 3.601824 3.346475 10.005952 3.472366 13 C 3.282607 4.360229 2.972080 10.022144 4.254811 14 C 4.611715 5.855511 2.478426 10.051281 5.708335 15 C 5.705193 6.848987 3.166084 10.353176 6.717508 16 C 4.736529 6.420753 1.301190 8.886269 5.995701 17 C 6.081346 8.065449 2.308009 7.753435 7.398714 18 C 5.284361 7.388156 1.381191 6.860738 6.590712 19 C 8.279961 10.440694 6.489053 1.157718 9.161415 20 C 5.670769 7.897861 2.466489 5.386493 6.901287 21 C 6.584467 8.831925 3.731375 4.830817 7.779337 22 C 7.306487 9.560834 4.876781 3.507953 8.398342 23 C 7.221377 9.439971 5.083079 2.596146 8.218956 24 C 6.397130 8.570105 4.250935 3.509539 7.389398 25 C 5.566274 7.756630 2.869545 4.833136 6.686115 26 C 3.978688 4.260553 4.437493 11.381283 4.575081 27 C 4.322956 4.305405 5.222553 11.599609 4.647589 28 C 5.389964 4.840273 6.571127 12.929739 5.466856 29 C 6.083119 5.309312 7.227450 13.990076 6.150524 30 C 5.843926 5.269012 6.685744 13.817517 6.095150 31 C 4.859052 4.763399 5.349153 12.575049 5.355974 32 H 2.099207 2.151594 6.380499 9.735732 1.080589 33 H 3.230347 2.149850 6.130056 12.292463 3.149119 34 H 3.184541 4.939162 1.996290 8.188140 4.300793 35 H 5.108038 6.107519 3.321354 10.945047 6.144381 36 H 6.957225 8.965057 3.350487 7.704954 8.263744 37 H 6.952082 9.151417 4.067913 5.637019 8.172894 38 H 8.139158 10.377332 5.836363 3.485727 9.203229 39 H 6.652327 8.716604 4.893918 3.488759 7.522287 40 H 5.146969 7.228023 2.520396 5.649503 6.236867 41 H 4.117550 4.374751 4.992366 10.825839 4.447750 42 H 7.020236 6.016812 8.302771 15.001213 6.959641 43 H 6.640601 5.952166 7.431858 14.707604 6.870601 44 H 3.261988 3.974660 4.036357 10.907632 4.128459 45 H 2.514253 4.194640 2.729295 9.137468 3.750335 46 H 5.575811 6.859403 2.970267 9.616361 6.573427 47 H 6.619098 7.851088 3.465955 10.531790 7.694374 48 H 6.029978 6.829788 4.171000 11.311864 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560127 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433254 2.956436 2.519245 1.506546 2.483373 17 C 7.214442 4.761959 4.812049 3.914128 4.678577 18 C 6.674033 4.354085 4.270815 3.670321 4.345707 19 C 10.400545 8.933198 8.942128 8.924768 9.257259 20 C 7.397392 5.332086 5.290034 4.937466 5.477204 21 C 8.384897 6.363219 6.525744 6.143766 6.767197 22 C 9.270129 7.443622 7.596295 7.343455 7.881414 23 C 9.271458 7.635749 7.632751 7.538684 7.920463 24 C 8.389252 6.804481 6.612816 6.601530 6.860750 25 C 7.406443 5.607278 5.355536 5.238504 5.550025 26 C 3.204739 2.505950 1.524018 2.531183 3.008097 27 C 3.581215 3.566356 2.536460 3.624469 3.678050 28 C 4.212662 4.696449 3.806789 4.770071 4.688073 29 C 4.522282 5.052050 4.347541 5.121793 5.142013 30 C 4.224754 4.366845 3.843046 4.414748 4.684290 31 C 3.570041 3.090481 2.553974 3.112022 3.646447 32 H 3.131142 4.457894 5.180795 6.613883 7.562438 33 H 1.081539 2.859105 3.531497 4.813191 5.838043 34 H 4.318460 2.635010 1.931292 2.521938 3.087151 35 H 4.885359 2.765291 2.165577 1.093144 2.160361 36 H 8.138169 5.719071 5.870122 4.950114 5.679535 37 H 8.620082 6.508213 6.806781 6.303668 7.044460 38 H 10.108573 8.302736 8.556037 8.275096 8.863064 39 H 8.644106 7.270369 6.963222 7.082455 7.203581 40 H 6.853602 5.127612 4.644083 4.613842 4.771914 41 H 3.884465 3.816378 2.738217 3.875899 3.821549 42 H 5.345789 6.096884 5.430436 6.173879 6.111713 43 H 4.883271 5.043548 4.687996 5.084985 5.401490 44 H 2.742173 1.091383 2.188267 2.814223 4.237461 45 H 3.313246 1.091540 2.178847 2.763498 4.186621 46 H 5.991924 4.195689 2.767959 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170382 1.092123 48 H 5.787556 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025212 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438429 2.790349 24 C 5.539452 4.938565 3.764852 2.455697 2.420779 25 C 4.155196 3.758069 2.486971 3.723078 1.400146 26 C 3.861143 6.236677 5.761374 10.327942 6.781752 27 C 4.888407 7.255702 6.591165 10.609842 7.425907 28 C 6.138535 8.540377 7.941088 11.958272 8.807423 29 C 6.574914 8.973685 8.563275 12.979141 9.578883 30 C 5.853505 8.176269 7.947070 12.757372 9.094505 31 C 4.505098 6.810726 6.585067 11.495762 7.753091 32 H 6.788914 8.019743 7.120550 8.983538 7.223198 33 H 5.690457 7.598430 7.197688 11.301076 8.072323 34 H 2.504682 4.260981 3.244875 7.134568 3.842411 35 H 2.120529 4.257470 4.328009 9.804907 5.703337 36 H 3.489344 1.079789 2.209214 6.600765 2.935603 37 H 4.817785 2.736326 2.724472 4.588994 2.160331 38 H 6.862289 5.069998 4.650051 2.672326 3.405782 39 H 6.185081 5.878840 4.636388 2.673430 3.405573 40 H 3.774803 4.025586 2.684692 4.598870 2.150006 41 H 4.927425 7.185818 6.345012 9.879736 6.994637 42 H 7.640292 10.040516 9.641591 14.004928 10.652594 43 H 6.486260 8.714646 8.629117 13.629448 9.850484 44 H 3.346435 5.072520 4.942839 9.818276 6.063568 45 H 2.568041 3.920081 3.501859 8.053073 4.426057 46 H 2.756479 4.792965 4.176450 8.557131 5.071375 47 H 2.695914 4.495587 4.397023 9.427576 5.582279 48 H 3.437557 5.712131 5.400461 10.232163 6.522791 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040631 9.090368 9.055538 7.963860 6.748017 27 C 8.745389 9.665188 9.434402 8.229463 7.135696 28 C 10.127229 11.051306 10.803436 9.580476 8.506789 29 C 10.857415 11.880520 11.761692 10.597308 9.443614 30 C 10.304811 11.424986 11.467221 10.398953 9.160074 31 C 8.941139 10.082198 10.179497 9.159765 7.891899 32 H 8.018098 8.471272 8.183315 7.399816 6.885575 33 H 9.083732 10.056179 10.119623 9.224255 8.159564 34 H 5.164890 6.049789 5.881164 4.765462 3.585610 35 H 6.797230 8.069103 8.395337 7.546514 6.170300 36 H 2.925424 4.245402 5.260433 5.277679 4.281513 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335556 9.140741 8.776178 7.516155 6.523542 42 H 11.936910 12.950524 12.805823 11.622206 10.488564 43 H 11.010279 12.182479 12.310685 11.291809 10.020991 44 H 7.008310 8.169262 8.490679 7.734570 6.499970 45 H 5.359738 6.452227 6.740505 6.028897 4.845878 46 H 6.428530 7.414031 7.283347 6.127325 4.895845 47 H 6.782578 7.935642 8.076620 7.109992 5.797863 48 H 7.827476 8.928369 8.918369 7.807326 6.525306 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544918 5.476041 6.264515 7.038960 7.092964 33 H 3.034789 3.512278 3.880231 3.869214 3.431274 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063752 36 H 7.287570 8.329528 9.607628 10.007323 9.163334 37 H 8.326082 9.169387 10.532868 11.146651 10.470404 38 H 10.063542 10.683253 12.069422 12.867055 12.364908 39 H 8.202724 8.286538 9.590005 10.701501 10.643157 40 H 5.939830 6.211942 7.563729 8.552742 8.362299 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027793 45 H 3.456949 4.471115 5.687872 6.111807 5.415214 46 H 3.349256 3.698034 4.806175 5.522580 5.295067 47 H 4.008994 4.733386 5.660674 5.994467 5.439583 48 H 2.668674 3.179045 3.942083 4.286199 3.917010 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435484 4.928655 4.897664 0.000000 35 H 2.794232 7.125440 4.732066 3.525412 0.000000 36 H 7.802113 8.839793 8.525012 5.301004 5.200429 37 H 9.088628 8.481635 9.249724 5.693056 6.803279 38 H 11.008773 9.237480 10.896723 7.073173 8.938340 39 H 9.476091 7.437715 9.508813 5.044954 8.090188 40 H 7.150065 6.496224 7.571727 2.796168 5.628848 41 H 3.371672 5.128921 4.093392 3.183355 4.515383 42 H 3.388311 7.799579 4.631027 6.936516 6.026700 43 H 2.134222 7.888156 3.953951 6.557565 4.531529 44 H 2.794355 5.163903 2.704168 3.625322 2.586076 45 H 4.097227 4.597395 3.802840 2.518767 3.093426 46 H 4.291474 7.307741 6.166828 2.638691 3.062680 47 H 4.444624 8.538649 6.761851 3.911803 2.516201 48 H 3.115907 7.775871 5.644765 3.736512 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307200 0.000000 38 H 4.710551 2.465337 0.000000 39 H 6.291953 4.959199 4.300408 0.000000 40 H 4.750637 4.297056 4.959206 2.480373 0.000000 41 H 8.262567 8.872383 10.181820 7.468438 5.552299 42 H 11.069556 12.229762 13.941301 11.687636 9.578442 43 H 9.649578 11.089901 13.089002 11.590476 9.267747 44 H 5.959269 7.005640 8.971297 8.264054 6.072816 45 H 4.826592 5.466923 7.273197 6.602234 4.538107 46 H 5.805948 6.864296 8.441826 6.355336 4.009970 47 H 5.389075 6.971829 8.869956 7.526350 5.130810 48 H 6.710918 8.106941 9.920512 8.073266 5.681864 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500023 0.000000 45 H 4.551775 7.167040 6.063529 1.778651 0.000000 46 H 3.526553 6.486310 6.131796 4.755637 4.373535 47 H 4.898592 6.915772 6.024330 4.920832 4.846716 48 H 3.518228 5.189469 4.628746 4.444701 4.750108 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456542776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000024 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000049 -0.000003696 -0.000001737 2 9 -0.000001069 -0.000001527 -0.000000351 3 9 0.000001561 0.000003759 0.000001267 4 8 0.000000592 0.000001053 0.000000323 5 7 -0.000002453 0.000000977 0.000001295 6 7 -0.000002587 0.000001698 0.000001540 7 7 -0.000003488 0.000002828 0.000002474 8 7 0.000000690 -0.000001028 -0.000000658 9 7 0.000001202 0.000001327 0.000000237 10 6 -0.000003174 0.000002640 0.000002277 11 6 -0.000003164 0.000001433 0.000001695 12 6 -0.000001619 -0.000000251 0.000000413 13 6 -0.000000052 0.000000013 0.000000080 14 6 0.000000818 -0.000001256 -0.000000883 15 6 0.000002366 -0.000001000 -0.000001233 16 6 0.000000560 -0.000001995 -0.000001021 17 6 0.000000034 -0.000003461 -0.000001586 18 6 0.000000468 -0.000001904 -0.000001150 19 6 0.000001024 0.000000693 -0.000000025 20 6 0.000000533 -0.000001267 -0.000000765 21 6 -0.000000050 -0.000001974 -0.000000927 22 6 0.000000103 -0.000001299 -0.000000659 23 6 0.000000932 0.000000042 -0.000000219 24 6 0.000001466 0.000000803 -0.000000149 25 6 0.000001327 0.000000098 -0.000000390 26 6 0.000000158 0.000000597 0.000000214 27 6 0.000000804 0.000001918 0.000000659 28 6 0.000000912 0.000002468 0.000000843 29 6 0.000000415 0.000001656 0.000000659 30 6 -0.000000240 0.000000303 0.000000230 31 6 -0.000000377 -0.000000206 -0.000000012 32 1 -0.000003462 0.000003586 0.000002799 33 1 -0.000003045 0.000001154 0.000001497 34 1 0.000000602 0.000000730 0.000000116 35 1 0.000000224 -0.000002080 -0.000001075 36 1 -0.000000171 -0.000004223 -0.000001939 37 1 -0.000000657 -0.000003021 -0.000001202 38 1 -0.000000352 -0.000001851 -0.000000752 39 1 0.000002096 0.000001833 0.000000195 40 1 0.000001793 0.000000644 -0.000000259 41 1 0.000001218 0.000002603 0.000000836 42 1 0.000000519 0.000002094 0.000000830 43 1 -0.000000712 -0.000000369 0.000000059 44 1 -0.000002251 -0.000001095 0.000000202 45 1 -0.000001887 -0.000000732 0.000000244 46 1 0.000002906 -0.000000155 -0.000001003 47 1 0.000002945 -0.000001926 -0.000001850 48 1 0.000002592 -0.000000632 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001583 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 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= -5.91D-12 DEPred=-1.74D-11 R= 3.40D-01 Trust test= 3.40D-01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00217 0.00315 0.00338 0.00649 Eigenvalues --- 0.00897 0.01018 0.01259 0.01374 0.01636 Eigenvalues --- 0.01727 0.01822 0.01891 0.02076 0.02101 Eigenvalues --- 0.02151 0.02159 0.02191 0.02193 0.02202 Eigenvalues --- 0.02209 0.02211 0.02224 0.02233 0.02237 Eigenvalues --- 0.02250 0.02265 0.02275 0.02283 0.02383 Eigenvalues --- 0.02475 0.02495 0.02970 0.03783 0.04559 Eigenvalues --- 0.04696 0.05098 0.05431 0.05573 0.05662 Eigenvalues --- 0.05767 0.06108 0.06520 0.06870 0.07470 Eigenvalues --- 0.07840 0.08348 0.08783 0.09528 0.12566 Eigenvalues --- 0.14515 0.15460 0.15891 0.15979 0.15992 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16012 Eigenvalues --- 0.16029 0.16058 0.16225 0.16691 0.17056 Eigenvalues --- 0.18829 0.19392 0.21082 0.21854 0.22045 Eigenvalues --- 0.22611 0.22936 0.23303 0.23524 0.24125 Eigenvalues --- 0.24535 0.24661 0.24817 0.24930 0.25003 Eigenvalues --- 0.25140 0.25178 0.25602 0.25934 0.26055 Eigenvalues --- 0.28466 0.29414 0.29443 0.30582 0.31286 Eigenvalues --- 0.33194 0.33995 0.34282 0.34529 0.34631 Eigenvalues --- 0.34676 0.34921 0.35002 0.35348 0.35413 Eigenvalues --- 0.35493 0.35527 0.35544 0.35575 0.35595 Eigenvalues --- 0.35630 0.35800 0.36081 0.36350 0.37826 Eigenvalues --- 0.38210 0.39042 0.40073 0.42223 0.42533 Eigenvalues --- 0.43098 0.43486 0.45813 0.45975 0.46417 Eigenvalues --- 0.46842 0.47105 0.47351 0.47653 0.47809 Eigenvalues --- 0.48063 0.49303 0.50362 0.51509 0.52212 Eigenvalues --- 0.52867 0.53799 0.54147 0.56335 0.59995 Eigenvalues --- 0.64856 0.66761 1.29720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.51952295D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33970 0.66030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 0.00000 1.92674 A13 2.14299 0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91094 0.00000 -0.00000 0.00000 0.00000 1.91094 A31 1.91031 0.00000 -0.00000 0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98768 0.00000 -0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 -0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 0.00000 0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 -0.00000 0.00000 0.00000 2.10539 A52 2.09766 0.00000 -0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 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D115 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 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 0.000013 0.000004 NO Predicted change in Energy=-6.053237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962852 7.941729 6.658615 2 9 0 -2.021705 10.798202 2.891769 3 9 0 2.340173 9.548765 -0.065731 4 8 0 1.107789 8.410828 4.429568 5 7 0 1.137108 11.162278 5.060776 6 7 0 2.176229 10.890466 5.875293 7 7 0 2.718729 12.534309 4.423044 8 7 0 -0.480991 7.355506 6.489424 9 7 0 3.709307 4.232257 12.048000 10 6 0 3.097553 11.737466 5.457413 11 6 0 1.479964 12.138127 4.199609 12 6 0 -0.086325 10.389877 5.134532 13 6 0 -0.045578 9.171316 4.177170 14 6 0 -1.328644 8.303230 4.362007 15 6 0 -1.298298 7.074202 3.443610 16 6 0 -1.460446 7.856836 5.794851 17 6 0 -2.194776 7.253707 8.031982 18 6 0 -0.875194 7.013586 7.768246 19 6 0 2.936678 4.705213 11.327120 20 6 0 0.108126 6.427769 8.697548 21 6 0 -0.141851 6.379984 10.075022 22 6 0 0.780149 5.813310 10.940734 23 6 0 1.975521 5.291936 10.432128 24 6 0 2.241551 5.342655 9.059761 25 6 0 1.310140 5.908402 8.201737 26 6 0 0.055298 9.666600 2.739413 27 6 0 1.169657 9.361777 1.958937 28 6 0 1.256995 9.855264 0.666165 29 6 0 0.273918 10.652373 0.102185 30 6 0 -0.842612 10.962881 0.872017 31 6 0 -0.929584 10.468167 2.162351 32 1 0 4.073999 11.786761 5.917624 33 1 0 0.802414 12.521183 3.448662 34 1 0 0.991284 7.991020 5.300428 35 1 0 -2.195755 8.921210 4.114651 36 1 0 -2.751468 7.047909 8.934027 37 1 0 -1.055095 6.803966 10.478679 38 1 0 0.585996 5.779354 12.006709 39 1 0 3.170498 4.938051 8.674132 40 1 0 1.505523 5.945667 7.136336 41 1 0 1.963387 8.748365 2.365265 42 1 0 0.385682 11.017514 -0.911563 43 1 0 -1.644750 11.582255 0.488359 44 1 0 -0.932486 11.037363 4.898122 45 1 0 -0.174725 10.048392 6.167505 46 1 0 -0.407965 6.477757 3.652750 47 1 0 -2.183993 6.456649 3.607636 48 1 0 -1.277935 7.380574 2.395342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820200 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664635 4.225886 4.798060 0.000000 5 N 5.452953 3.849058 5.507437 2.823076 0.000000 6 N 5.976521 5.150979 6.092849 3.062726 1.347996 7 N 7.640023 5.275471 5.404247 4.426994 2.188767 8 N 2.555761 5.212397 7.465883 2.807300 4.376162 9 N 9.344697 12.640914 13.299709 9.070218 10.171661 10 C 7.251139 5.802719 5.989086 4.010256 2.081227 11 C 6.587495 3.970836 5.063387 3.752886 1.345897 12 C 4.073164 2.990387 5.799836 2.416510 1.448734 13 C 4.022430 2.864279 4.882262 1.404386 2.478595 14 C 2.841783 2.977720 5.883574 2.439743 3.839579 15 C 3.722848 3.833539 5.628269 2.923685 5.025812 16 C 1.735085 4.170675 7.187054 2.960867 4.267563 17 C 1.717396 6.246214 9.560649 5.022275 5.933501 18 C 2.539891 6.278363 8.839508 4.126896 5.347092 19 C 8.189898 11.526718 12.394066 8.040687 9.176013 20 C 3.985000 7.572578 9.566489 4.811185 6.058093 21 C 4.697758 8.640233 10.910384 6.128383 7.046186 22 C 6.072624 9.873468 11.727300 7.017815 7.956933 23 C 6.756355 10.156466 11.333958 6.819910 8.000954 24 C 6.293369 9.272673 10.048666 5.669020 7.147005 25 C 4.977359 7.950289 9.091987 4.531262 6.123625 26 C 5.238756 2.370164 3.619858 2.354002 2.965821 27 C 6.417253 3.621917 2.346136 2.648046 3.586679 28 C 7.574839 4.073366 1.342717 4.033839 4.586421 29 C 7.798144 3.615651 2.348522 4.944300 5.058925 30 C 6.863490 2.344520 3.606829 4.793037 4.637321 31 C 5.543776 1.354142 4.062138 3.677472 3.626826 32 H 8.052988 6.876821 6.619314 4.733882 3.122419 33 H 6.741842 3.354765 4.852931 4.236797 2.134843 34 H 4.181184 4.770746 5.748193 0.973760 3.183641 35 H 2.831886 2.246961 6.200327 3.357538 4.126198 36 H 2.453792 7.148855 10.638361 6.086178 6.859382 37 H 4.418928 8.628410 11.412552 6.622070 7.290700 38 H 6.772909 10.727119 12.768297 8.038034 8.804861 39 H 7.120560 9.733246 9.916316 5.859289 7.478771 40 H 4.917200 7.348795 8.096216 3.682635 5.626429 41 H 6.584175 4.512206 2.586957 2.259940 3.711535 42 H 8.830670 4.506544 2.587024 5.986980 6.021165 43 H 7.284428 2.556015 4.507961 5.759127 5.368623 44 H 4.099350 2.295441 6.129116 3.358713 2.079731 45 H 3.528863 3.834580 6.739998 2.710513 2.046093 46 H 4.207837 4.674344 5.550716 2.576377 5.129768 47 H 3.481459 4.403168 6.597187 3.915382 5.940056 48 H 4.618370 3.532678 4.883507 3.300179 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464741 6.428697 0.000000 9 N 9.207843 11.315709 7.629617 0.000000 10 C 1.319421 1.359553 5.750878 10.006910 0.000000 11 C 2.202126 1.319630 5.653500 11.360897 2.087867 12 C 2.432790 3.601824 3.346476 10.005955 3.472366 13 C 3.282609 4.360226 2.972081 10.022147 4.254811 14 C 4.611720 5.855509 2.478427 10.051282 5.708337 15 C 5.705198 6.848983 3.166086 10.353178 6.717510 16 C 4.736537 6.420757 1.301190 8.886270 5.995708 17 C 6.081365 8.065465 2.308009 7.753436 7.398733 18 C 5.284378 7.388169 1.381192 6.860739 6.590729 19 C 8.279979 10.440714 6.489054 1.157718 9.161438 20 C 5.670788 7.897878 2.466489 5.386493 6.901307 21 C 6.584502 8.831959 3.731377 4.830817 7.779375 22 C 7.306520 9.560868 4.876782 3.507953 8.398381 23 C 7.221396 9.439990 5.083079 2.596146 8.218979 24 C 6.397132 8.570107 4.250934 3.509539 7.389402 25 C 5.566274 7.756629 2.869543 4.833136 6.686116 26 C 3.978686 4.260544 4.437493 11.381286 4.575077 27 C 4.322953 4.305393 5.222554 11.599611 4.647581 28 C 5.389958 4.840258 6.571128 12.929741 5.466845 29 C 6.083112 5.309295 7.227450 13.990078 6.150512 30 C 5.843921 5.268997 6.685744 13.817519 6.095140 31 C 4.859048 4.763388 5.349154 12.575052 5.355967 32 H 2.099207 2.151593 6.380511 9.735761 1.080589 33 H 3.230347 2.149850 6.130056 12.292474 3.149119 34 H 3.184548 4.939164 1.996293 8.188143 4.300799 35 H 5.108040 6.107516 3.321353 10.945047 6.144381 36 H 6.957247 8.965077 3.350487 7.704956 8.263766 37 H 6.952128 9.151464 4.067916 5.637019 8.172944 38 H 8.139199 10.377377 5.836365 3.485726 9.203277 39 H 6.652316 8.716592 4.893916 3.488760 7.522277 40 H 5.146951 7.228003 2.520393 5.649503 6.236849 41 H 4.117547 4.374743 4.992367 10.825841 4.447745 42 H 7.020229 6.016794 8.302772 15.001215 6.959628 43 H 6.640596 5.952151 7.431859 14.707607 6.870591 44 H 3.261986 3.974660 4.036355 10.907634 4.128458 45 H 2.514252 4.194640 2.729297 9.137469 3.750334 46 H 5.575819 6.859402 2.970269 9.616362 6.573432 47 H 6.619104 7.851085 3.465958 10.531793 7.694377 48 H 6.029980 6.829780 4.171002 11.311865 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756163 2.548381 1.560127 0.000000 15 C 5.825256 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956438 2.519246 1.506546 2.483373 17 C 7.214454 4.761968 4.812052 3.914128 4.678573 18 C 6.674043 4.354090 4.270818 3.670322 4.345706 19 C 10.400559 8.933202 8.942131 8.924769 9.257260 20 C 7.397404 5.332091 5.290037 4.937467 5.477204 21 C 8.384925 6.363236 6.525753 6.143769 6.767195 22 C 9.270157 7.443636 7.596303 7.343457 7.881412 23 C 9.271472 7.635754 7.632753 7.538685 7.920464 24 C 8.389250 6.804475 6.612813 6.601529 6.860753 25 C 7.406439 5.607270 5.355531 5.238502 5.550028 26 C 3.204730 2.505950 1.524018 2.531183 3.008096 27 C 3.581204 3.566355 2.536460 3.624469 3.678050 28 C 4.212649 4.696448 3.806788 4.770071 4.688072 29 C 4.522267 5.052049 4.347541 5.121793 5.142012 30 C 4.224740 4.366845 3.843046 4.414748 4.684288 31 C 3.570030 3.090481 2.553974 3.112022 3.646446 32 H 3.131142 4.457894 5.180796 6.613886 7.562442 33 H 1.081539 2.859105 3.531491 4.813184 5.838032 34 H 4.318461 2.635010 1.931292 2.521939 3.087153 35 H 4.885354 2.765291 2.165577 1.093144 2.160361 36 H 8.138184 5.719081 5.870126 4.950113 5.679531 37 H 8.620122 6.508239 6.806796 6.303673 7.044456 38 H 10.108609 8.302756 8.556049 8.275099 8.863062 39 H 8.644093 7.270356 6.963213 7.082452 7.203585 40 H 6.853581 5.127592 4.644070 4.613839 4.771921 41 H 3.884457 3.816376 2.738216 3.875899 3.821549 42 H 5.345775 6.096883 5.430436 6.173880 6.111712 43 H 4.883258 5.043548 4.687996 5.084985 5.401489 44 H 2.742174 1.091383 2.188267 2.814222 4.237460 45 H 3.313247 1.091540 2.178847 2.763502 4.186624 46 H 5.991921 4.195690 2.767960 2.164036 1.091870 47 H 6.786325 4.711890 3.502371 2.170382 1.092123 48 H 5.787547 4.240166 2.810760 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025212 2.502091 3.721552 1.400788 22 C 5.972971 4.402927 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236680 5.761377 10.327944 6.781755 27 C 4.888407 7.255704 6.591167 10.609844 7.425909 28 C 6.138535 8.540379 7.941090 11.958274 8.807425 29 C 6.574914 8.973687 8.563277 12.979143 9.578885 30 C 5.853505 8.176271 7.947072 12.757375 9.094508 31 C 4.505099 6.810728 6.585069 11.495764 7.753093 32 H 6.788923 8.019765 7.120570 8.983567 7.223222 33 H 5.690455 7.598439 7.197694 11.301087 8.072332 34 H 2.504684 4.260986 3.244879 7.134571 3.842415 35 H 2.120529 4.257470 4.328009 9.804907 5.703338 36 H 3.489344 1.079789 2.209214 6.600767 2.935604 37 H 4.817788 2.736323 2.724473 4.588994 2.160331 38 H 6.862291 5.069997 4.650051 2.672326 3.405782 39 H 6.185079 5.878842 4.636388 2.673430 3.405573 40 H 3.774801 4.025588 2.684692 4.598870 2.150006 41 H 4.927425 7.185820 6.345014 9.879738 6.994639 42 H 7.640292 10.040518 9.641593 14.004930 10.652596 43 H 6.486260 8.714649 8.629120 13.629451 9.850487 44 H 3.346434 5.072524 4.942841 9.818278 6.063569 45 H 2.568047 3.920095 3.501867 8.053075 4.426063 46 H 2.756479 4.792960 4.176449 8.557132 5.071375 47 H 2.695914 4.495582 4.397023 9.427578 5.582280 48 H 3.437557 5.712128 5.400461 10.232164 6.522791 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040639 9.090375 9.055540 7.963856 6.748012 27 C 8.745397 9.665195 9.434404 8.229459 7.135691 28 C 10.127237 11.051314 10.803438 9.580472 8.506784 29 C 10.857424 11.880528 11.761694 10.597304 9.443609 30 C 10.304819 11.424994 11.467223 10.398949 9.160070 31 C 8.941148 10.082206 10.179499 9.159761 7.891894 32 H 8.018142 8.471316 8.183343 7.399824 6.885579 33 H 9.083755 10.056202 10.119634 9.224251 8.159557 34 H 5.164899 6.049798 5.881167 4.765458 3.585605 35 H 6.797233 8.069105 8.395337 7.546512 6.170298 36 H 2.925422 4.245401 5.260435 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335563 9.140748 8.776180 7.516150 6.523537 42 H 11.936918 12.950532 12.805825 11.622201 10.488559 43 H 11.010288 12.182488 12.310687 11.291806 10.020987 44 H 7.008322 8.169272 8.490681 7.734562 6.499960 45 H 5.359756 6.452241 6.740507 6.028888 4.845868 46 H 6.428527 7.414029 7.283347 6.127329 4.895849 47 H 6.782574 7.935638 8.076621 7.109999 5.797871 48 H 7.827474 8.928368 8.918370 7.807329 6.525308 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476035 6.264505 7.038948 7.092953 33 H 3.034776 3.512264 3.880214 3.869195 3.431256 34 H 3.200381 3.616123 5.002239 5.883803 5.639676 35 H 2.741190 4.020845 4.968499 5.019571 4.063753 36 H 7.287573 8.329530 9.607629 10.007325 9.163336 37 H 8.326096 9.169400 10.532881 11.146664 10.470418 38 H 10.063553 10.683264 12.069433 12.867066 12.364919 39 H 8.202716 8.286529 9.589995 10.701492 10.643149 40 H 5.939817 6.211930 7.563717 8.552731 8.362288 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983140 4.909241 4.960307 4.027797 45 H 3.456949 4.471112 5.687870 6.111807 5.415215 46 H 3.349256 3.698035 4.806176 5.522580 5.295066 47 H 4.008993 4.733386 5.660674 5.994465 5.439581 48 H 2.668672 3.179044 3.942082 4.286197 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978136 4.163942 0.000000 34 H 4.435483 4.928662 4.897661 0.000000 35 H 2.794233 7.125441 4.732058 3.525413 0.000000 36 H 7.802116 8.839819 8.525024 5.301009 5.200429 37 H 9.088642 8.481690 9.249759 5.693070 6.803284 38 H 11.008784 9.237536 10.896755 7.073184 8.938343 39 H 9.476082 7.437707 9.508798 5.044945 8.090185 40 H 7.150054 6.496207 7.571705 2.796153 5.628844 41 H 3.371672 5.128917 4.093381 3.183353 4.515383 42 H 3.388311 7.799565 4.631009 6.936515 6.026701 43 H 2.134223 7.888145 3.953934 6.557564 4.531530 44 H 2.794358 5.163902 2.704170 3.625321 2.586075 45 H 4.097228 4.597393 3.802842 2.518765 3.093431 46 H 4.291473 7.307748 6.166820 2.638694 3.062680 47 H 4.444622 8.538654 6.761840 3.911806 2.516200 48 H 3.115905 7.775871 5.644750 3.736513 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750642 4.297056 4.959206 2.480373 0.000000 41 H 8.262569 8.872396 10.181831 7.468428 5.552286 42 H 11.069558 12.229776 13.941312 11.687626 9.578431 43 H 9.649581 11.089915 13.089014 11.590468 9.267737 44 H 5.959275 7.005661 8.971313 8.264039 6.072797 45 H 4.826608 5.466952 7.273217 6.602217 4.538085 46 H 5.805943 6.864291 8.441822 6.355342 4.009979 47 H 5.389068 6.971820 8.869949 7.526360 5.130824 48 H 6.710914 8.106940 9.920510 8.073270 5.681868 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957382 4.500026 0.000000 45 H 4.551772 7.167039 6.063531 1.778651 0.000000 46 H 3.526555 6.486310 6.131795 4.755638 4.373538 47 H 4.898593 6.915770 6.024327 4.920830 4.846721 48 H 3.518228 5.189467 4.628743 4.444700 4.750110 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363031 0.0722630 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9454432585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 -0.000003943 -0.000001810 2 9 -0.000001039 -0.000001489 -0.000000291 3 9 0.000001539 0.000003776 0.000001305 4 8 0.000000613 0.000000976 0.000000616 5 7 -0.000002717 0.000000957 0.000001448 6 7 -0.000002402 0.000001625 0.000001635 7 7 -0.000003550 0.000002739 0.000002664 8 7 0.000000799 -0.000001234 -0.000000851 9 7 0.000001212 0.000001266 0.000000237 10 6 -0.000003123 0.000002858 0.000002117 11 6 -0.000002950 0.000001469 0.000001548 12 6 -0.000001504 -0.000000293 0.000000254 13 6 -0.000000214 -0.000000131 0.000000174 14 6 0.000000950 -0.000001057 -0.000000815 15 6 0.000002276 -0.000001032 -0.000001194 16 6 0.000000493 -0.000001798 -0.000000923 17 6 0.000000059 -0.000003160 -0.000001487 18 6 0.000000380 -0.000001993 -0.000001233 19 6 0.000001013 0.000000746 -0.000000030 20 6 0.000000479 -0.000001244 -0.000000720 21 6 -0.000000056 -0.000001934 -0.000000877 22 6 0.000000066 -0.000001252 -0.000000642 23 6 0.000000930 0.000000022 -0.000000188 24 6 0.000001409 0.000000788 -0.000000269 25 6 0.000001485 -0.000000000 -0.000000414 26 6 0.000000085 0.000000628 0.000000074 27 6 0.000000878 0.000001906 0.000000648 28 6 0.000000951 0.000002480 0.000000744 29 6 0.000000415 0.000001682 0.000000660 30 6 -0.000000243 0.000000289 0.000000227 31 6 -0.000000463 -0.000000273 -0.000000114 32 1 -0.000003494 0.000003561 0.000002836 33 1 -0.000003054 0.000001199 0.000001482 34 1 0.000000584 0.000000746 0.000000044 35 1 0.000000258 -0.000002094 -0.000001097 36 1 -0.000000146 -0.000004169 -0.000001887 37 1 -0.000000630 -0.000002962 -0.000001206 38 1 -0.000000342 -0.000001815 -0.000000738 39 1 0.000002086 0.000001783 0.000000190 40 1 0.000001773 0.000000616 -0.000000266 41 1 0.000001199 0.000002639 0.000000840 42 1 0.000000526 0.000002090 0.000000826 43 1 -0.000000731 -0.000000387 0.000000076 44 1 -0.000002355 -0.000001100 0.000000170 45 1 -0.000001939 -0.000000774 0.000000240 46 1 0.000002950 -0.000000158 -0.000000997 47 1 0.000002985 -0.000001913 -0.000001846 48 1 0.000002599 -0.000000638 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004169 RMS 0.000001582 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 0.000000080 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= -1.46D-11 DEPred=-6.05D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00107 0.00242 0.00296 0.00352 0.00620 Eigenvalues --- 0.00911 0.00995 0.01220 0.01262 0.01607 Eigenvalues --- 0.01688 0.01801 0.01875 0.02085 0.02101 Eigenvalues --- 0.02150 0.02159 0.02184 0.02193 0.02197 Eigenvalues --- 0.02205 0.02211 0.02223 0.02233 0.02239 Eigenvalues --- 0.02248 0.02269 0.02273 0.02283 0.02396 Eigenvalues --- 0.02452 0.02487 0.02976 0.03658 0.04570 Eigenvalues --- 0.04717 0.05144 0.05370 0.05549 0.05659 Eigenvalues --- 0.05726 0.06043 0.06535 0.06789 0.07479 Eigenvalues --- 0.07548 0.08382 0.08613 0.09481 0.12560 Eigenvalues --- 0.14557 0.15534 0.15877 0.15971 0.15980 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16029 0.16061 0.16174 0.16876 0.16964 Eigenvalues --- 0.18801 0.19092 0.20981 0.21564 0.22032 Eigenvalues --- 0.22609 0.22924 0.23355 0.23512 0.23893 Eigenvalues --- 0.24551 0.24722 0.24889 0.24921 0.24977 Eigenvalues --- 0.25132 0.25240 0.25553 0.25988 0.26235 Eigenvalues --- 0.28405 0.29381 0.29438 0.30581 0.31097 Eigenvalues --- 0.33016 0.33485 0.34113 0.34502 0.34592 Eigenvalues --- 0.34676 0.34771 0.34961 0.35329 0.35408 Eigenvalues --- 0.35487 0.35520 0.35543 0.35555 0.35580 Eigenvalues --- 0.35632 0.35797 0.36078 0.36169 0.38057 Eigenvalues --- 0.38215 0.38763 0.40139 0.42212 0.42519 Eigenvalues --- 0.43151 0.43517 0.45679 0.45824 0.46506 Eigenvalues --- 0.46577 0.47004 0.47270 0.47479 0.47748 Eigenvalues --- 0.48072 0.48915 0.50360 0.51454 0.52024 Eigenvalues --- 0.53104 0.53674 0.54091 0.56234 0.59842 Eigenvalues --- 0.64729 0.66190 1.29299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.17864070D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.97040 0.02960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 -0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.950894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962863 7.941684 6.658591 2 9 0 -2.021699 10.798209 2.891777 3 9 0 2.340175 9.548782 -0.065733 4 8 0 1.107786 8.410813 4.429561 5 7 0 1.137102 11.162260 5.060798 6 7 0 2.176235 10.890416 5.875290 7 7 0 2.718715 12.534316 4.423099 8 7 0 -0.480994 7.355493 6.489409 9 7 0 3.709321 4.232312 12.048010 10 6 0 3.097554 11.737433 5.457430 11 6 0 1.479947 12.138141 4.199664 12 6 0 -0.086330 10.389857 5.134537 13 6 0 -0.045579 9.171304 4.177166 14 6 0 -1.328645 8.303219 4.361994 15 6 0 -1.298297 7.074196 3.443591 16 6 0 -1.460452 7.856815 5.794834 17 6 0 -2.194782 7.253679 8.031964 18 6 0 -0.875196 7.013571 7.768230 19 6 0 2.936688 4.705256 11.327126 20 6 0 0.108126 6.427769 8.697538 21 6 0 -0.141820 6.380061 10.075019 22 6 0 0.780184 5.813401 10.940737 23 6 0 1.975527 5.291965 10.432129 24 6 0 2.241526 5.342608 9.059753 25 6 0 1.310113 5.908342 8.201723 26 6 0 0.055300 9.666600 2.739411 27 6 0 1.169658 9.361780 1.958934 28 6 0 1.256997 9.855278 0.666166 29 6 0 0.273924 10.652394 0.102192 30 6 0 -0.842606 10.962899 0.872027 31 6 0 -0.929580 10.468174 2.162356 32 1 0 4.074007 11.786710 5.917630 33 1 0 0.802389 12.521229 3.448741 34 1 0 0.991279 7.991002 5.300419 35 1 0 -2.195755 8.921200 4.114638 36 1 0 -2.751471 7.047873 8.934008 37 1 0 -1.055039 6.804097 10.478675 38 1 0 0.586056 5.779505 12.006719 39 1 0 3.170452 4.937956 8.674123 40 1 0 1.505471 5.945550 7.136315 41 1 0 1.963387 8.748364 2.365257 42 1 0 0.385689 11.017544 -0.911552 43 1 0 -1.644743 11.582279 0.488375 44 1 0 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6.246213 9.560649 5.022272 5.933488 18 C 2.539890 6.278355 8.839506 4.126889 5.347069 19 C 8.189895 11.526699 12.394063 8.040674 9.175962 20 C 3.984998 7.572566 9.566487 4.811175 6.058059 21 C 4.697758 8.640194 10.910359 6.128350 7.046097 22 C 6.072624 9.873430 11.727277 7.017784 7.956844 23 C 6.756352 10.156449 11.333955 6.819898 8.000907 24 C 6.293364 9.272680 10.048687 5.669031 7.147009 25 C 4.977354 7.950302 9.092010 4.531280 6.123643 26 C 5.238760 2.370164 3.619858 2.354004 2.965827 27 C 6.417256 3.621917 2.346136 2.648049 3.586691 28 C 7.574841 4.073366 1.342718 4.033842 4.586433 29 C 7.798148 3.615651 2.348522 4.944304 5.058934 30 C 6.863495 2.344520 3.606829 4.793039 4.637326 31 C 5.543782 1.354143 4.062137 3.677474 3.626830 32 H 8.052998 6.876813 6.619300 4.733867 3.122421 33 H 6.741847 3.354770 4.853015 4.236838 2.134844 34 H 4.181184 4.770745 5.748198 0.973760 3.183640 35 H 2.831891 2.246964 6.200323 3.357536 4.126197 36 H 2.453795 7.148857 10.638362 6.086174 6.859369 37 H 4.418930 8.628348 11.412507 6.622019 7.290574 38 H 6.772910 10.727066 12.768260 8.037991 8.804744 39 H 7.120554 9.733269 9.916357 5.859319 7.478809 40 H 4.917191 7.348832 8.096264 3.682688 5.626503 41 H 6.584177 4.512206 2.586958 2.259943 3.711548 42 H 8.830673 4.506544 2.587023 5.986983 6.021174 43 H 7.284432 2.556014 4.507961 5.759129 5.368625 44 H 4.099365 2.295427 6.129112 3.358712 2.079729 45 H 3.528864 3.834569 6.740005 2.710518 2.046094 46 H 4.207831 4.674349 5.550711 2.576369 5.129765 47 H 3.481446 4.403182 6.597188 3.915377 5.940056 48 H 4.618363 3.532690 4.883509 3.300180 5.219036 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464716 6.428684 0.000000 9 N 9.207778 11.315646 7.629616 0.000000 10 C 1.319421 1.359552 5.750859 10.006840 0.000000 11 C 2.202126 1.319630 5.653490 11.360844 2.087868 12 C 2.432792 3.601823 3.346462 10.005920 3.472368 13 C 3.282595 4.360235 2.972074 10.022130 4.254806 14 C 4.611707 5.855514 2.478426 10.051280 5.708331 15 C 5.705180 6.848995 3.166090 10.353191 6.717502 16 C 4.736529 6.420757 1.301190 8.886269 5.995703 17 C 6.081356 8.065450 2.308010 7.753432 7.398722 18 C 5.284353 7.388148 1.381191 6.860737 6.590707 19 C 8.279916 10.440656 6.489053 1.157718 9.161371 20 C 5.670748 7.897843 2.466488 5.386492 6.901269 21 C 6.584407 8.831859 3.731368 4.830818 7.779275 22 C 7.306422 9.560764 4.876775 3.507953 8.398275 23 C 7.221338 9.439938 5.083078 2.596146 8.218919 24 C 6.397127 8.570118 4.250939 3.509539 7.389404 25 C 5.566284 7.756655 2.869551 4.833136 6.686134 26 C 3.978672 4.260561 4.437489 11.381272 4.575072 27 C 4.322935 4.305423 5.222551 11.599602 4.647578 28 C 5.389943 4.840290 6.571126 12.929733 5.466842 29 C 6.083100 5.309319 7.227448 13.990067 6.150510 30 C 5.843911 5.269010 6.685740 13.817504 6.095136 31 C 4.859039 4.763398 5.349150 12.575036 5.355963 32 H 2.099207 2.151594 6.380489 9.735680 1.080589 33 H 3.230348 2.149849 6.130054 12.292430 3.149119 34 H 3.184526 4.939173 1.996286 8.188131 4.300790 35 H 5.108033 6.107517 3.321353 10.945044 6.144377 36 H 6.957240 8.965060 3.350487 7.704948 8.263756 37 H 6.952000 9.151319 4.067900 5.637021 8.172805 38 H 8.139073 10.377235 5.836355 3.485727 9.203136 39 H 6.652346 8.716648 4.893926 3.488757 7.522320 40 H 5.147020 7.228094 2.520410 5.649503 6.236930 41 H 4.117527 4.374776 4.992365 10.825835 4.447741 42 H 7.020217 6.016819 8.302770 15.001205 6.959625 43 H 6.640588 5.952159 7.431854 14.707589 6.870587 44 H 3.261995 3.974652 4.036345 10.907602 4.128461 45 H 2.514267 4.194641 2.729280 9.137436 3.750345 46 H 5.575791 6.859411 2.970275 9.616382 6.573417 47 H 6.619086 7.851095 3.465959 10.531808 7.694368 48 H 6.029965 6.829801 4.171005 11.311880 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526600 0.000000 13 C 3.336144 1.550191 0.000000 14 C 4.756172 2.548378 1.560125 0.000000 15 C 5.825275 3.914304 2.550549 1.534563 0.000000 16 C 5.433256 2.956435 2.519246 1.506547 2.483371 17 C 7.214439 4.761960 4.812050 3.914129 4.678575 18 C 6.674023 4.354074 4.270810 3.670320 4.345710 19 C 10.400509 8.933168 8.942116 8.924767 9.257273 20 C 7.397372 5.332066 5.290026 4.937465 5.477212 21 C 8.384833 6.363169 6.525717 6.143757 6.767208 22 C 9.270063 7.443572 7.596269 7.343448 7.881427 23 C 9.271426 7.635721 7.632739 7.538683 7.920476 24 C 8.389263 6.804480 6.612822 6.601536 6.860759 25 C 7.406465 5.607287 5.355547 5.238511 5.550030 26 C 3.204758 2.505950 1.524019 2.531182 3.008098 27 C 3.581247 3.566357 2.536461 3.624467 3.678049 28 C 4.212693 4.696450 3.806789 4.770070 4.688073 29 C 4.522302 5.052050 4.347542 5.121793 5.142016 30 C 4.224762 4.366844 3.843047 4.414748 4.684294 31 C 3.570047 3.090479 2.553975 3.112023 3.646451 32 H 3.131143 4.457896 5.180787 6.613876 7.562427 33 H 1.081539 2.859104 3.531522 4.813205 5.838072 34 H 4.318475 2.635008 1.931291 2.521937 3.087151 35 H 4.885358 2.765288 2.165575 1.093144 2.160361 36 H 8.138166 5.719075 5.870124 4.950116 5.679533 37 H 8.619987 6.508140 6.806739 6.303652 7.044469 38 H 10.108482 8.302671 8.556002 8.275085 8.863080 39 H 8.644145 7.270386 6.963240 7.082466 7.203589 40 H 6.853667 5.127652 4.644115 4.613857 4.771914 41 H 3.884502 3.816379 2.738217 3.875898 3.821547 42 H 5.345809 6.096884 5.430437 6.173880 6.111716 43 H 4.883271 5.043545 4.687996 5.084986 5.401495 44 H 2.742160 1.091383 2.188264 2.814218 4.237457 45 H 3.313242 1.091540 2.178847 2.763494 4.186618 46 H 5.991938 4.195684 2.767954 2.164035 1.091870 47 H 6.786342 4.711887 3.502371 2.170383 1.092123 48 H 5.787576 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224381 1.366935 0.000000 19 C 7.737791 6.609427 5.703027 0.000000 20 C 3.595594 2.535449 1.474347 4.228776 0.000000 21 C 4.715885 3.025217 2.502090 3.721553 1.400787 22 C 5.972964 4.402929 3.774321 2.455156 2.420962 23 C 6.315766 5.196209 4.264611 1.438429 2.790348 24 C 5.539455 4.938559 3.764851 2.455698 2.420778 25 C 4.155200 3.758062 2.486971 3.723078 1.400146 26 C 3.861144 6.236679 5.761371 10.327932 6.781746 27 C 4.888408 7.255703 6.591163 10.609837 7.425904 28 C 6.138535 8.540378 7.941086 11.958267 8.807420 29 C 6.574915 8.973687 8.563273 12.979134 9.578879 30 C 5.853506 8.176270 7.947067 12.757361 9.094499 31 C 4.505099 6.810727 6.585063 11.495750 7.753083 32 H 6.788916 8.019756 7.120547 8.983492 7.223181 33 H 5.690463 7.598424 7.197678 11.301045 8.072306 34 H 2.504683 4.260982 3.244872 7.134560 3.842405 35 H 2.120530 4.257472 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209213 6.600759 2.935599 37 H 4.817773 2.736336 2.724470 4.588996 2.160330 38 H 6.862283 5.070003 4.650051 2.672326 3.405781 39 H 6.185087 5.878832 4.636387 2.673429 3.405573 40 H 3.774811 4.025575 2.684690 4.598871 2.150005 41 H 4.927426 7.185820 6.345011 9.879733 6.994636 42 H 7.640293 10.040518 9.641590 14.004921 10.652591 43 H 6.486260 8.714646 8.629113 13.629435 9.850476 44 H 3.346434 5.072522 4.942830 9.818247 6.063550 45 H 2.568039 3.920080 3.501845 8.053042 4.426035 46 H 2.756479 4.792965 4.176456 8.557151 5.071387 47 H 2.695910 4.495582 4.397025 9.427593 5.582288 48 H 3.437557 5.712129 5.400464 10.232178 6.522799 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040606 9.090344 9.055529 7.963868 6.748030 27 C 8.745368 9.665168 9.434397 8.229475 7.135711 28 C 10.127208 11.051286 10.803432 9.580489 8.506805 29 C 10.857392 11.880498 11.761686 10.597319 9.443629 30 C 10.304784 11.424960 11.467210 10.398961 9.160086 31 C 8.941111 10.082171 10.179486 9.159771 7.891910 32 H 8.018038 8.471203 8.183277 7.399822 6.885593 33 H 9.083669 10.056116 10.119596 9.224270 8.159589 34 H 5.164867 6.049769 5.881156 4.765469 3.585623 35 H 6.797219 8.069093 8.395334 7.546518 6.170307 36 H 2.925433 4.245406 5.260427 5.277666 4.281499 37 H 1.084764 2.136123 3.387188 3.875129 3.403062 38 H 2.149869 1.084044 2.155843 3.408235 3.875417 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392715 2.145910 1.083809 41 H 8.335538 9.140724 8.776175 7.516169 6.523559 42 H 11.936887 12.950502 12.805817 11.622218 10.488579 43 H 11.010250 12.182451 12.310672 11.291815 10.021002 44 H 7.008261 8.169213 8.490653 7.734570 6.499979 45 H 5.359682 6.452173 6.740475 6.028895 4.845887 46 H 6.428548 7.414052 7.283365 6.127338 4.895853 47 H 6.782598 7.935664 8.076634 7.109996 5.797861 48 H 7.827484 8.928381 8.918382 7.807338 6.525315 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432184 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719438 2.393039 1.384654 32 H 5.544903 5.476021 6.264491 7.038937 7.092944 33 H 3.034831 3.512340 3.880295 3.869265 3.431305 34 H 3.200382 3.616127 5.002242 5.883806 5.639677 35 H 2.741188 4.020842 4.968496 5.019568 4.063751 36 H 7.287573 8.329530 9.607630 10.007326 9.163337 37 H 8.326042 9.169352 10.532832 11.146612 10.470361 38 H 10.063508 10.683224 12.069392 12.867022 12.364870 39 H 8.202746 8.286564 9.590033 10.701527 10.643179 40 H 5.939863 6.211978 7.563764 8.552776 8.362330 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405269 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166819 1.083626 44 H 2.741296 3.983136 4.909235 4.960299 4.027787 45 H 3.456949 4.471118 5.687874 6.111808 5.415212 46 H 3.349253 3.698029 4.806172 5.522579 5.295067 47 H 4.008996 4.733386 5.660676 5.994473 5.439590 48 H 2.668678 3.179047 3.942086 4.286204 3.917016 31 32 33 34 35 31 C 0.000000 32 H 6.393473 0.000000 33 H 2.978177 4.163943 0.000000 34 H 4.435484 4.928647 4.897688 0.000000 35 H 2.794231 7.125436 4.732070 3.525412 0.000000 36 H 7.802116 8.839811 8.525005 5.301004 5.200434 37 H 9.088584 8.481549 9.249628 5.693022 6.803259 38 H 11.008735 9.237386 10.896634 7.073145 8.938326 39 H 9.476110 7.437747 9.508857 5.044973 8.090198 40 H 7.150095 6.496285 7.571795 2.796208 5.628863 41 H 3.371672 5.128901 4.093454 3.183357 4.515380 42 H 3.388312 7.799554 4.631076 6.936518 6.026699 43 H 2.134222 7.888137 3.953966 6.557565 4.531527 44 H 2.794348 5.163908 2.704148 3.625319 2.586071 45 H 4.097224 4.597407 3.802832 2.518767 3.093422 46 H 4.291473 7.307724 6.166859 2.638689 3.062679 47 H 4.444631 8.538639 6.761876 3.911800 2.516204 48 H 3.115913 7.775860 5.644803 3.736515 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307229 0.000000 38 H 4.710562 2.465340 0.000000 39 H 6.291936 4.959200 4.300407 0.000000 40 H 4.750618 4.297055 4.959207 2.480375 0.000000 41 H 8.262569 8.872351 10.181795 7.468466 5.552337 42 H 11.069559 12.229723 13.941267 11.687662 9.578476 43 H 9.649581 11.089855 13.088962 11.590496 9.267776 44 H 5.959276 7.005569 8.971233 8.264070 6.072853 45 H 4.826594 5.466843 7.273127 6.602251 4.538149 46 H 5.805947 6.864313 8.441849 6.355347 4.009969 47 H 5.389069 6.971852 8.869983 7.526348 5.130793 48 H 6.710916 8.106947 9.920525 8.073280 5.681869 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476711 5.957374 4.500015 0.000000 45 H 4.551780 7.167040 6.063525 1.778651 0.000000 46 H 3.526546 6.486310 6.131797 4.755631 4.373531 47 H 4.898590 6.915778 6.024338 4.920829 4.846712 48 H 3.518228 5.189475 4.628753 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722633 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460277736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000081 -0.000000 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 -0.000003211 -0.000001456 2 9 -0.000001098 -0.000001686 -0.000000508 3 9 0.000001560 0.000003753 0.000001337 4 8 0.000000602 0.000001282 -0.000000065 5 7 -0.000001526 0.000000791 0.000001077 6 7 -0.000002977 0.000001491 0.000001995 7 7 -0.000003512 0.000002888 0.000001689 8 7 0.000000807 -0.000001028 -0.000000711 9 7 0.000001460 0.000001134 0.000000484 10 6 -0.000004047 0.000002548 0.000002461 11 6 -0.000002525 0.000002117 0.000001596 12 6 -0.000002184 0.000000119 0.000000870 13 6 0.000000599 -0.000000127 -0.000000184 14 6 -0.000000138 -0.000001823 -0.000001066 15 6 0.000002578 -0.000000980 -0.000001493 16 6 0.000000658 -0.000001965 -0.000001312 17 6 0.000000084 -0.000003604 -0.000001842 18 6 0.000000377 -0.000001856 -0.000000715 19 6 0.000000632 0.000000912 -0.000000367 20 6 0.000000578 -0.000001227 -0.000001047 21 6 -0.000000142 -0.000001941 -0.000000593 22 6 -0.000000115 -0.000001251 -0.000000365 23 6 0.000001094 -0.000000009 -0.000000378 24 6 0.000001870 0.000000602 -0.000000050 25 6 0.000001263 0.000000234 -0.000000460 26 6 0.000000178 0.000000663 0.000000581 27 6 0.000000560 0.000002131 0.000000670 28 6 0.000001303 0.000002361 0.000000719 29 6 0.000000035 0.000001604 0.000000943 30 6 -0.000000347 0.000000381 0.000000064 31 6 -0.000000190 -0.000000178 0.000000141 32 1 -0.000003563 0.000003567 0.000002766 33 1 -0.000003125 0.000000941 0.000001592 34 1 0.000000689 0.000000695 0.000000313 35 1 0.000000269 -0.000002227 -0.000000970 36 1 -0.000000252 -0.000004225 -0.000002011 37 1 -0.000000597 -0.000003154 -0.000001192 38 1 -0.000000412 -0.000001866 -0.000000794 39 1 0.000002057 0.000001857 0.000000127 40 1 0.000001849 0.000000621 -0.000000220 41 1 0.000001320 0.000002498 0.000000866 42 1 0.000000522 0.000002108 0.000000751 43 1 -0.000000638 -0.000000387 0.000000005 44 1 -0.000001981 -0.000001151 0.000000503 45 1 -0.000001788 -0.000000751 0.000000124 46 1 0.000002837 -0.000000234 -0.000000974 47 1 0.000002962 -0.000001837 -0.000001852 48 1 0.000002530 -0.000000576 -0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000853 RMS 0.000000179 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 20 25 32 DE= 8.37D-11 DEPred=-3.95D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00271 0.00319 0.00418 0.00564 Eigenvalues --- 0.00857 0.00979 0.01234 0.01282 0.01634 Eigenvalues --- 0.01705 0.01801 0.01884 0.02096 0.02102 Eigenvalues --- 0.02151 0.02159 0.02188 0.02194 0.02202 Eigenvalues --- 0.02205 0.02211 0.02220 0.02233 0.02241 Eigenvalues --- 0.02252 0.02265 0.02273 0.02287 0.02387 Eigenvalues --- 0.02442 0.02489 0.03132 0.03524 0.04535 Eigenvalues --- 0.04734 0.05102 0.05376 0.05493 0.05583 Eigenvalues --- 0.05662 0.05897 0.06369 0.06559 0.06914 Eigenvalues --- 0.07651 0.08312 0.08634 0.09413 0.12609 Eigenvalues --- 0.15161 0.15463 0.15908 0.15972 0.15983 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16031 0.16069 0.16150 0.16869 0.17126 Eigenvalues --- 0.18923 0.19334 0.20853 0.21973 0.22026 Eigenvalues --- 0.22786 0.22911 0.23390 0.23537 0.24035 Eigenvalues --- 0.24566 0.24778 0.24839 0.24930 0.24995 Eigenvalues --- 0.25133 0.25210 0.25759 0.26053 0.26149 Eigenvalues --- 0.28481 0.29417 0.29435 0.30639 0.30911 Eigenvalues --- 0.33124 0.33350 0.34194 0.34532 0.34615 Eigenvalues --- 0.34688 0.34797 0.34930 0.35320 0.35423 Eigenvalues --- 0.35492 0.35510 0.35539 0.35559 0.35581 Eigenvalues --- 0.35620 0.35792 0.36054 0.36135 0.37204 Eigenvalues --- 0.38162 0.39114 0.39927 0.42018 0.42535 Eigenvalues --- 0.43111 0.43458 0.45810 0.45896 0.46500 Eigenvalues --- 0.46740 0.47047 0.47254 0.47616 0.47867 Eigenvalues --- 0.48056 0.48951 0.50154 0.50735 0.52498 Eigenvalues --- 0.52988 0.53772 0.54118 0.56168 0.60137 Eigenvalues --- 0.64741 0.66954 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.47699900D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40520584D-03 Quartic linear search produced a step of -0.82957. Iteration 1 RMS(Cart)= 0.00003666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27883 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25785 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78690 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94493 -0.00000 -0.00000 0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 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0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 -0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 0.00000 -0.00000 -3.13027 D108 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.117525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962848 7.941745 6.658617 2 9 0 -2.021707 10.798199 2.891767 3 9 0 2.340174 9.548770 -0.065732 4 8 0 1.107788 8.410827 4.429567 5 7 0 1.137100 11.162273 5.060785 6 7 0 2.176217 10.890458 5.875308 7 7 0 2.718726 12.534307 4.423067 8 7 0 -0.480994 7.355495 6.489415 9 7 0 3.709311 4.232261 12.047993 10 6 0 3.097543 11.737461 5.457435 11 6 0 1.479962 12.138125 4.199624 12 6 0 -0.086333 10.389871 5.134532 13 6 0 -0.045580 9.171312 4.177167 14 6 0 -1.328644 8.303223 4.362000 15 6 0 -1.298290 7.074193 3.443606 16 6 0 -1.460447 7.856832 5.794845 17 6 0 -2.194770 7.253730 8.031986 18 6 0 -0.875192 7.013590 7.768242 19 6 0 2.936681 4.705216 11.327114 20 6 0 0.108127 6.427771 8.697544 21 6 0 -0.141841 6.380003 10.075020 22 6 0 0.780160 5.813331 10.940732 23 6 0 1.975523 5.291939 10.432123 24 6 0 2.241543 5.342640 9.059753 25 6 0 1.310132 5.908387 8.201730 26 6 0 0.055297 9.666599 2.739410 27 6 0 1.169656 9.361778 1.958935 28 6 0 1.256995 9.855267 0.666164 29 6 0 0.273919 10.652377 0.102185 30 6 0 -0.842612 10.962883 0.872017 31 6 0 -0.929585 10.468166 2.162349 32 1 0 4.073987 11.786754 5.917653 33 1 0 0.802417 12.521184 3.448674 34 1 0 0.991280 7.991013 5.300423 35 1 0 -2.195756 8.921198 4.114640 36 1 0 -2.751457 7.047947 8.934036 37 1 0 -1.055077 6.804000 10.478678 38 1 0 0.586014 5.779388 12.006708 39 1 0 3.170484 4.938022 8.674122 40 1 0 1.505508 5.945638 7.136327 41 1 0 1.963387 8.748365 2.365262 42 1 0 0.385684 11.017521 -0.911562 43 1 0 -1.644750 11.582258 0.488360 44 1 0 -0.932494 11.037357 4.898120 45 1 0 -0.174737 10.048382 6.167503 46 1 0 -0.407956 6.477751 3.652751 47 1 0 -2.183983 6.456637 3.607628 48 1 0 -1.277922 7.380563 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820190 0.000000 3 F 8.713291 5.416076 0.000000 4 O 4.664630 4.225886 4.798063 0.000000 5 N 5.452929 3.849059 5.507446 2.823075 0.000000 6 N 5.976493 5.150980 6.092862 3.062724 1.347996 7 N 7.639998 5.275476 5.404262 4.426991 2.188767 8 N 2.555762 5.212397 7.465882 2.807299 4.376159 9 N 9.344697 12.640910 13.299705 9.070213 10.171647 10 C 7.251112 5.802722 5.989103 4.010253 2.081228 11 C 6.587473 3.970840 5.063396 3.752884 1.345898 12 C 4.073143 2.990384 5.799839 2.416509 1.448734 13 C 4.022422 2.864279 4.882263 1.404386 2.478596 14 C 2.841784 2.977723 5.883573 2.439743 3.839579 15 C 3.722861 3.833547 5.628268 2.923682 5.025812 16 C 1.735084 4.170674 7.187054 2.960866 4.267556 17 C 1.717396 6.246204 9.560646 5.022268 5.933472 18 C 2.539891 6.278358 8.839506 4.126891 5.347075 19 C 8.189898 11.526714 12.394063 8.040681 9.175999 20 C 3.985000 7.572574 9.566487 4.811180 6.058078 21 C 4.697758 8.640224 10.910378 6.128373 7.046158 22 C 6.072624 9.873460 11.727293 7.017805 7.956906 23 C 6.756355 10.156462 11.333955 6.819905 8.000940 24 C 6.293369 9.272674 10.048669 5.669021 7.147004 25 C 4.977359 7.950291 9.091991 4.531265 6.123626 26 C 5.238750 2.370164 3.619858 2.354003 2.965826 27 C 6.417250 3.621917 2.346136 2.648048 3.586687 28 C 7.574835 4.073367 1.342717 4.033841 4.586430 29 C 7.798140 3.615651 2.348522 4.944302 5.058932 30 C 6.863484 2.344520 3.606829 4.793038 4.637327 31 C 5.543769 1.354142 4.062138 3.677473 3.626831 32 H 8.052960 6.876824 6.619334 4.733880 3.122419 33 H 6.741825 3.354772 4.852937 4.236796 2.134843 34 H 4.181177 4.770745 5.748195 0.973760 3.183642 35 H 2.831886 2.246963 6.200324 3.357538 4.126201 36 H 2.453792 7.148842 10.638358 6.086170 6.859346 37 H 4.418928 8.628396 11.412541 6.622056 7.290662 38 H 6.772909 10.727107 12.768287 8.038022 8.804828 39 H 7.120559 9.733250 9.916323 5.859295 7.478780 40 H 4.917199 7.348801 8.096226 3.682646 5.626444 41 H 6.584172 4.512206 2.586957 2.259942 3.711543 42 H 8.830666 4.506544 2.587024 5.986981 6.021172 43 H 7.284421 2.556015 4.507961 5.759128 5.368627 44 H 4.099329 2.295438 6.129118 3.358713 2.079732 45 H 3.528834 3.834576 6.740001 2.710512 2.046093 46 H 4.207847 4.674352 5.550721 2.576375 5.129767 47 H 3.481480 4.403175 6.597186 3.915380 5.940056 48 H 4.618382 3.532690 4.883504 3.300174 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464736 6.428693 0.000000 9 N 9.207824 11.315685 7.629616 0.000000 10 C 1.319421 1.359553 5.750872 10.006884 0.000000 11 C 2.202126 1.319630 5.653498 11.360880 2.087867 12 C 2.432790 3.601824 3.346477 10.005950 3.472367 13 C 3.282610 4.360228 2.972081 10.022142 4.254812 14 C 4.611718 5.855510 2.478425 10.051279 5.708336 15 C 5.705195 6.848985 3.166079 10.353170 6.717508 16 C 4.736528 6.420750 1.301190 8.886269 5.995699 17 C 6.081330 8.065433 2.308010 7.753436 7.398698 18 C 5.284355 7.388149 1.381191 6.860739 6.590706 19 C 8.279959 10.440691 6.489053 1.157718 9.161412 20 C 5.670766 7.897857 2.466489 5.386493 6.901284 21 C 6.584465 8.831923 3.731377 4.830817 7.779335 22 C 7.306485 9.560832 4.876782 3.507953 8.398340 23 C 7.221375 9.439968 5.083078 2.596146 8.218954 24 C 6.397128 8.570101 4.250933 3.509539 7.389395 25 C 5.566271 7.756625 2.869543 4.833136 6.686112 26 C 3.978692 4.260552 4.437493 11.381282 4.575084 27 C 4.322963 4.305404 5.222554 11.599607 4.647593 28 C 5.389969 4.840272 6.571128 12.929737 5.466860 29 C 6.083122 5.309309 7.227450 13.990074 6.150526 30 C 5.843928 5.269009 6.685744 13.817515 6.095150 31 C 4.859053 4.763398 5.349154 12.575048 5.355975 32 H 2.099207 2.151594 6.380503 9.735729 1.080589 33 H 3.230348 2.149850 6.130057 12.292460 3.149119 34 H 3.184549 4.939164 1.996290 8.188139 4.300798 35 H 5.108041 6.107520 3.321354 10.945047 6.144383 36 H 6.957204 8.965037 3.350487 7.704956 8.263722 37 H 6.952081 9.151417 4.067916 5.637019 8.172892 38 H 8.139156 10.377331 5.836364 3.485727 9.203227 39 H 6.652325 8.716599 4.893915 3.488759 7.522284 40 H 5.146967 7.228017 2.520393 5.649503 6.236863 41 H 4.117558 4.374752 4.992367 10.825837 4.447757 42 H 7.020239 6.016809 8.302772 15.001211 6.959642 43 H 6.640601 5.952163 7.431859 14.707602 6.870600 44 H 3.261987 3.974662 4.036357 10.907629 4.128459 45 H 2.514251 4.194640 2.729297 9.137465 3.750334 46 H 5.575813 6.859402 2.970258 9.616350 6.573428 47 H 6.619100 7.851086 3.465950 10.531787 7.694375 48 H 6.029979 6.829785 4.170995 11.311855 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433250 2.956432 2.519244 1.506546 2.483373 17 C 7.214427 4.761946 4.812044 3.914128 4.678583 18 C 6.674028 4.354079 4.270813 3.670321 4.345706 19 C 10.400542 8.933196 8.942127 8.924766 9.257253 20 C 7.397388 5.332083 5.290033 4.937465 5.477201 21 C 8.384896 6.363218 6.525744 6.143766 6.767195 22 C 9.270128 7.443621 7.596295 7.343454 7.881410 23 C 9.271456 7.635747 7.632750 7.538683 7.920458 24 C 8.389248 6.804477 6.612814 6.601528 6.860744 25 C 7.406438 5.607274 5.355533 5.238502 5.550019 26 C 3.204736 2.505951 1.524018 2.531183 3.008098 27 C 3.581212 3.566357 2.536460 3.624468 3.678050 28 C 4.212659 4.696450 3.806789 4.770071 4.688074 29 C 4.522277 5.052050 4.347541 5.121793 5.142017 30 C 4.224750 4.366845 3.843046 4.414749 4.684295 31 C 3.570038 3.090481 2.553974 3.112023 3.646452 32 H 3.131142 4.457894 5.180797 6.613884 7.562440 33 H 1.081539 2.859106 3.531493 4.813189 5.838039 34 H 4.318461 2.635012 1.931292 2.521936 3.087144 35 H 4.885360 2.765293 2.165577 1.093144 2.160361 36 H 8.138150 5.719054 5.870116 4.950114 5.679543 37 H 8.620083 6.508213 6.806783 6.303670 7.044459 38 H 10.108573 8.302736 8.556037 8.275096 8.863061 39 H 8.644101 7.270365 6.963219 7.082451 7.203573 40 H 6.853595 5.127606 4.644079 4.613839 4.771908 41 H 3.884463 3.816379 2.738217 3.875898 3.821546 42 H 5.345785 6.096884 5.430436 6.173880 6.111717 43 H 4.883267 5.043547 4.687996 5.084987 5.401497 44 H 2.742176 1.091383 2.188268 2.814223 4.237462 45 H 3.313247 1.091540 2.178846 2.763498 4.186620 46 H 5.991923 4.195688 2.767960 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170382 1.092123 48 H 5.787553 4.240166 2.810759 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402927 3.774322 2.455156 2.420962 23 C 6.315767 5.196213 4.264613 1.438429 2.790349 24 C 5.539451 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861142 6.236673 5.761373 10.327940 6.781751 27 C 4.888406 7.255699 6.591164 10.609841 7.425907 28 C 6.138535 8.540375 7.941087 11.958271 8.807422 29 C 6.574913 8.973682 8.563274 12.979140 9.578882 30 C 5.853504 8.176264 7.947068 12.757371 9.094504 31 C 4.505097 6.810721 6.585065 11.495761 7.753089 32 H 6.788912 8.019727 7.120544 8.983536 7.223194 33 H 5.690453 7.598417 7.197682 11.301073 8.072320 34 H 2.504680 4.260978 3.244873 7.134567 3.842410 35 H 2.120529 4.257470 4.328010 9.804907 5.703338 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817787 2.736323 2.724473 4.588994 2.160331 38 H 6.862290 5.069997 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405573 40 H 3.774801 4.025589 2.684692 4.598870 2.150006 41 H 4.927425 7.185816 6.345011 9.879735 6.994637 42 H 7.640291 10.040513 9.641591 14.004927 10.652594 43 H 6.486259 8.714641 8.629116 13.629447 9.850483 44 H 3.346430 5.072503 4.942832 9.818273 6.063563 45 H 2.568037 3.920064 3.501852 8.053070 4.426052 46 H 2.756478 4.792968 4.176445 8.557121 5.071367 47 H 2.695916 4.495599 4.397026 9.427573 5.582279 48 H 3.437558 5.712136 5.400460 10.232155 6.522787 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040631 9.090367 9.055537 7.963858 6.748015 27 C 8.745390 9.665188 9.434401 8.229461 7.135694 28 C 10.127229 11.051306 10.803435 9.580474 8.506788 29 C 10.857416 11.880520 11.761691 10.597306 9.443612 30 C 10.304811 11.424986 11.467219 10.398951 9.160072 31 C 8.941139 10.082198 10.179496 9.159763 7.891896 32 H 8.018096 8.471269 8.183313 7.399814 6.885572 33 H 9.083732 10.056178 10.119621 9.224250 8.159559 34 H 5.164890 6.049789 5.881163 4.765459 3.585607 35 H 6.797232 8.069105 8.395337 7.546512 6.170299 36 H 2.925421 4.245401 5.260435 5.277683 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335556 9.140741 8.776177 7.516153 6.523540 42 H 11.936911 12.950524 12.805822 11.622204 10.488562 43 H 11.010279 12.182479 12.310683 11.291807 10.020989 44 H 7.008307 8.169259 8.490676 7.734566 6.499965 45 H 5.359736 6.452225 6.740501 6.028891 4.845872 46 H 6.428523 7.414022 7.283337 6.127315 4.895835 47 H 6.782578 7.935641 8.076617 7.109989 5.797861 48 H 7.827473 8.928364 8.918362 7.807318 6.525298 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544922 5.476048 6.264521 7.038963 7.092965 33 H 3.034782 3.512270 3.880221 3.869204 3.431266 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741189 4.020842 4.968496 5.019568 4.063752 36 H 7.287565 8.329525 9.607625 10.007318 9.163328 37 H 8.326084 9.169389 10.532870 11.146652 10.470406 38 H 10.063543 10.683254 12.069422 12.867055 12.364908 39 H 8.202721 8.286535 9.590002 10.701498 10.643154 40 H 5.939826 6.211939 7.563727 8.552740 8.362296 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741303 3.983142 4.909242 4.960306 4.027795 45 H 3.456949 4.471115 5.687872 6.111807 5.415214 46 H 3.349261 3.698038 4.806182 5.522589 5.295075 47 H 4.008994 4.733385 5.660674 5.994468 5.439586 48 H 2.668674 3.179041 3.942082 4.286202 3.917017 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978145 4.163943 0.000000 34 H 4.435484 4.928661 4.897662 0.000000 35 H 2.794232 7.125443 4.732066 3.525411 0.000000 36 H 7.802106 8.839771 8.524995 5.301000 5.200429 37 H 9.088629 8.481632 9.249726 5.693057 6.803283 38 H 11.008773 9.237478 10.896724 7.073174 8.938342 39 H 9.476088 7.437713 9.508806 5.044951 8.090185 40 H 7.150062 6.496220 7.571719 2.796163 5.628845 41 H 3.371672 5.128930 4.093385 3.183355 4.515380 42 H 3.388311 7.799582 4.631018 6.936516 6.026699 43 H 2.134222 7.888156 3.953943 6.557565 4.531529 44 H 2.794357 5.163903 2.704173 3.625323 2.586078 45 H 4.097227 4.597393 3.802843 2.518767 3.093429 46 H 4.291481 7.307743 6.166826 2.638683 3.062680 47 H 4.444626 8.538650 6.761847 3.911798 2.516199 48 H 3.115913 7.775870 5.644760 3.736503 2.484347 36 37 38 39 40 36 H 0.000000 37 H 2.307192 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750642 4.297057 4.959206 2.480373 0.000000 41 H 8.262565 8.872385 10.181821 7.468435 5.552296 42 H 11.069552 12.229764 13.941301 11.687633 9.578440 43 H 9.649572 11.089902 13.089002 11.590473 9.267744 44 H 5.959248 7.005638 8.971295 8.264049 6.072810 45 H 4.826573 5.466923 7.273195 6.602229 4.538100 46 H 5.805954 6.864291 8.441818 6.355325 4.009960 47 H 5.389090 6.971830 8.869955 7.526345 5.130807 48 H 6.710926 8.106941 9.920508 8.073256 5.681855 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476716 5.957381 4.500024 0.000000 45 H 4.551775 7.167040 6.063529 1.778651 0.000000 46 H 3.526554 6.486319 6.131805 4.755638 4.373531 47 H 4.898589 6.915774 6.024334 4.920832 4.846716 48 H 3.518220 5.189473 4.628755 4.444704 4.750107 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363032 0.0722631 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460841668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= 0.000000 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000081 0.000005 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3455 3329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000039 -0.000003623 -0.000001727 2 9 -0.000001041 -0.000001567 -0.000000376 3 9 0.000001640 0.000003744 0.000001229 4 8 0.000000648 0.000001050 0.000000250 5 7 -0.000002246 0.000001098 0.000001277 6 7 -0.000002713 0.000001636 0.000001555 7 7 -0.000003457 0.000003013 0.000002399 8 7 0.000000682 -0.000000926 -0.000000509 9 7 0.000001207 0.000001265 0.000000271 10 6 -0.000003277 0.000002526 0.000002264 11 6 -0.000003282 0.000001252 0.000001720 12 6 -0.000001608 -0.000000265 0.000000459 13 6 -0.000000055 0.000000072 0.000000041 14 6 0.000000811 -0.000001261 -0.000000939 15 6 0.000002359 -0.000001006 -0.000001237 16 6 0.000000495 -0.000002070 -0.000001037 17 6 0.000000054 -0.000003593 -0.000001665 18 6 0.000000482 -0.000001872 -0.000001121 19 6 0.000000973 0.000000759 -0.000000121 20 6 0.000000552 -0.000001250 -0.000000767 21 6 -0.000000023 -0.000001920 -0.000000968 22 6 0.000000179 -0.000001371 -0.000000661 23 6 0.000000900 0.000000046 -0.000000192 24 6 0.000001491 0.000000798 -0.000000088 25 6 0.000001273 0.000000083 -0.000000365 26 6 0.000000157 0.000000638 0.000000223 27 6 0.000000791 0.000001950 0.000000692 28 6 0.000000850 0.000002469 0.000000922 29 6 0.000000412 0.000001643 0.000000620 30 6 -0.000000283 0.000000286 0.000000249 31 6 -0.000000348 -0.000000214 0.000000062 32 1 -0.000003444 0.000003596 0.000002807 33 1 -0.000003006 0.000001154 0.000001513 34 1 0.000000633 0.000000732 0.000000175 35 1 0.000000230 -0.000002060 -0.000001070 36 1 -0.000000179 -0.000004257 -0.000001952 37 1 -0.000000655 -0.000003023 -0.000001208 38 1 -0.000000356 -0.000001867 -0.000000775 39 1 0.000002072 0.000001840 0.000000203 40 1 0.000001796 0.000000658 -0.000000254 41 1 0.000001225 0.000002624 0.000000829 42 1 0.000000511 0.000002091 0.000000815 43 1 -0.000000718 -0.000000385 0.000000046 44 1 -0.000002207 -0.000001099 0.000000163 45 1 -0.000001902 -0.000000673 0.000000224 46 1 0.000002901 -0.000000152 -0.000001019 47 1 0.000002932 -0.000001935 -0.000001837 48 1 0.000002583 -0.000000634 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004257 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000095 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= -5.59D-11 DEPred=-7.12D-11 R= 7.86D-01 Trust test= 7.86D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00091 0.00274 0.00304 0.00359 0.00620 Eigenvalues --- 0.00868 0.00988 0.01265 0.01412 0.01634 Eigenvalues --- 0.01700 0.01799 0.01886 0.02083 0.02102 Eigenvalues --- 0.02150 0.02159 0.02190 0.02192 0.02204 Eigenvalues --- 0.02206 0.02210 0.02213 0.02233 0.02238 Eigenvalues --- 0.02259 0.02266 0.02271 0.02279 0.02400 Eigenvalues --- 0.02423 0.02487 0.03226 0.03986 0.04557 Eigenvalues --- 0.04771 0.05136 0.05430 0.05563 0.05655 Eigenvalues --- 0.05720 0.06105 0.06525 0.06813 0.07440 Eigenvalues --- 0.07703 0.08367 0.08667 0.09563 0.12608 Eigenvalues --- 0.14852 0.15476 0.15914 0.15977 0.15984 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16033 0.16056 0.16189 0.16791 0.17112 Eigenvalues --- 0.18822 0.19705 0.21512 0.21892 0.22034 Eigenvalues --- 0.22584 0.22943 0.23412 0.23602 0.24064 Eigenvalues --- 0.24593 0.24705 0.24789 0.24948 0.25008 Eigenvalues --- 0.25091 0.25198 0.25926 0.26233 0.26493 Eigenvalues --- 0.28582 0.29392 0.29472 0.30578 0.31412 Eigenvalues --- 0.33177 0.34084 0.34340 0.34526 0.34623 Eigenvalues --- 0.34697 0.34939 0.34963 0.35325 0.35423 Eigenvalues --- 0.35492 0.35542 0.35544 0.35561 0.35582 Eigenvalues --- 0.35630 0.35798 0.36081 0.36312 0.37374 Eigenvalues --- 0.38593 0.39491 0.40012 0.42122 0.42543 Eigenvalues --- 0.43212 0.43645 0.45817 0.46134 0.46465 Eigenvalues --- 0.46825 0.47103 0.47320 0.47576 0.47839 Eigenvalues --- 0.48070 0.49316 0.50261 0.51111 0.52372 Eigenvalues --- 0.53162 0.53713 0.54206 0.56193 0.60081 Eigenvalues --- 0.64744 0.67244 1.29884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.67009473D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.10211 -0.10211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87997 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56203 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 -0.00000 -0.00000 -0.00000 2.14298 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21344 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88704 A30 1.91094 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98768 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00001 -0.00001 2.13497 A41 2.16035 0.00000 -0.00000 0.00001 0.00001 2.16036 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 -0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.013779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941658 6.658584 2 9 0 -2.021700 10.798228 2.891792 3 9 0 2.340147 9.548771 -0.065746 4 8 0 1.107775 8.410799 4.429544 5 7 0 1.137137 11.162235 5.060785 6 7 0 2.176257 10.890397 5.875295 7 7 0 2.718777 12.534251 4.423064 8 7 0 -0.480996 7.355510 6.489417 9 7 0 3.709334 4.232371 12.048033 10 6 0 3.097591 11.737390 5.457423 11 6 0 1.480004 12.138093 4.199633 12 6 0 -0.086309 10.389854 5.134541 13 6 0 -0.045584 9.171302 4.177163 14 6 0 -1.328659 8.303228 4.361998 15 6 0 -1.298332 7.074211 3.443586 16 6 0 -1.460457 7.856820 5.794838 17 6 0 -2.194796 7.253650 8.031954 18 6 0 -0.875204 7.013567 7.768232 19 6 0 2.936698 4.705300 11.327143 20 6 0 0.108122 6.427775 8.697543 21 6 0 -0.141874 6.379966 10.075013 22 6 0 0.780134 5.813319 10.940734 23 6 0 1.975533 5.291995 10.432141 24 6 0 2.241582 5.342736 9.059779 25 6 0 1.310164 5.908457 8.201746 26 6 0 0.055289 9.666603 2.739412 27 6 0 1.169639 9.361775 1.958926 28 6 0 1.256976 9.855275 0.666160 29 6 0 0.273905 10.652402 0.102194 30 6 0 -0.842616 10.962916 0.872036 31 6 0 -0.929587 10.468188 2.162365 32 1 0 4.074041 11.786662 5.917629 33 1 0 0.802454 12.521168 3.448695 34 1 0 0.991280 7.990997 5.300408 35 1 0 -2.195765 8.921218 4.114654 36 1 0 -2.751492 7.047832 8.933991 37 1 0 -1.055140 6.803909 10.478659 38 1 0 0.585965 5.779345 12.006705 39 1 0 3.170550 4.938170 8.674160 40 1 0 1.505562 5.945739 7.136349 41 1 0 1.963364 8.748347 2.365241 42 1 0 0.385668 11.017554 -0.911550 43 1 0 -1.644748 11.582305 0.488389 44 1 0 -0.932462 11.037356 4.898148 45 1 0 -0.174703 10.048355 6.167509 46 1 0 -0.408006 6.477749 3.652715 47 1 0 -2.184035 6.456668 3.607606 48 1 0 -1.277969 7.380596 2.395322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820220 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664647 4.225886 4.798057 0.000000 5 N 5.452999 3.849063 5.507433 2.823071 0.000000 6 N 5.976563 5.150983 6.092847 3.062720 1.347995 7 N 7.640069 5.275481 5.404246 4.426988 2.188767 8 N 2.555762 5.212387 7.465883 2.807295 4.376129 9 N 9.344698 12.640885 13.299716 9.070212 10.171571 10 C 7.251182 5.802726 5.989088 4.010250 2.081226 11 C 6.587542 3.970846 5.063388 3.752884 1.345898 12 C 4.073207 2.990389 5.799835 2.416509 1.448735 13 C 4.022446 2.864280 4.882261 1.404386 2.478595 14 C 2.841779 2.977723 5.883573 2.439743 3.839581 15 C 3.722820 3.833542 5.628267 2.923685 5.025812 16 C 1.735086 4.170677 7.187053 2.960868 4.267563 17 C 1.717396 6.246219 9.560650 5.022283 5.933520 18 C 2.539892 6.278357 8.839510 4.126899 5.347077 19 C 8.189899 11.526692 12.394071 8.040681 9.175929 20 C 3.985001 7.572565 9.566493 4.811185 6.058052 21 C 4.697758 8.640222 10.910396 6.128395 7.046166 22 C 6.072625 9.873452 11.727312 7.017823 7.956893 23 C 6.756357 10.156443 11.333963 6.819906 8.000881 24 C 6.293373 9.272650 10.048664 5.669004 7.146910 25 C 4.977362 7.950269 9.091984 4.531245 6.123541 26 C 5.238766 2.370164 3.619858 2.354001 2.965820 27 C 6.417259 3.621917 2.346136 2.648044 3.586676 28 C 7.574843 4.073367 1.342717 4.033837 4.586419 29 C 7.798150 3.615650 2.348523 4.944298 5.058925 30 C 6.863501 2.344520 3.606830 4.793036 4.637323 31 C 5.543790 1.354142 4.062138 3.677471 3.626829 32 H 8.053030 6.876827 6.619314 4.733875 3.122418 33 H 6.741886 3.354774 4.852931 4.236794 2.134841 34 H 4.181200 4.770746 5.748192 0.973760 3.183621 35 H 2.831886 2.246966 6.200328 3.357539 4.126204 36 H 2.453791 7.148863 10.638363 6.086187 6.859408 37 H 4.418926 8.628405 11.412569 6.622091 7.290710 38 H 6.772908 10.727103 12.768312 8.038047 8.804834 39 H 7.120563 9.733217 9.916308 5.859263 7.478652 40 H 4.917205 7.348775 8.096205 3.682601 5.626325 41 H 6.584178 4.512206 2.586956 2.259937 3.711531 42 H 8.830675 4.506544 2.587025 5.986977 6.021165 43 H 7.284441 2.556016 4.507961 5.759127 5.368627 44 H 4.099398 2.295449 6.129119 3.358714 2.079733 45 H 3.528915 3.834583 6.739994 2.710510 2.046092 46 H 4.207807 4.674350 5.550718 2.576381 5.129769 47 H 3.481416 4.403168 6.597184 3.915383 5.940057 48 H 4.618345 3.532679 4.883503 3.300174 5.219025 6 7 8 9 10 6 N 0.000000 7 N 2.259549 0.000000 8 N 4.464702 6.428664 0.000000 9 N 9.207732 11.315590 7.629619 0.000000 10 C 1.319421 1.359553 5.750841 10.006782 0.000000 11 C 2.202126 1.319630 5.653471 11.360799 2.087867 12 C 2.432789 3.601826 3.346447 10.005892 3.472366 13 C 3.282608 4.360228 2.972070 10.022128 4.254811 14 C 4.611718 5.855513 2.478429 10.051288 5.708338 15 C 5.705195 6.848984 3.166110 10.353226 6.717508 16 C 4.736533 6.420757 1.301190 8.886272 5.995705 17 C 6.081382 8.065484 2.308009 7.753436 7.398750 18 C 5.284357 7.388153 1.381192 6.860739 6.590708 19 C 8.279876 10.440607 6.489056 1.157718 9.161320 20 C 5.670737 7.897832 2.466490 5.386494 6.901255 21 C 6.584478 8.831935 3.731379 4.830816 7.779349 22 C 7.306473 9.560820 4.876784 3.507951 8.398329 23 C 7.221305 9.439899 5.083081 2.596146 8.218878 24 C 6.397011 8.569990 4.250936 3.509540 7.389271 25 C 5.566167 7.756531 2.869545 4.833137 6.686005 26 C 3.978686 4.260548 4.437487 11.381273 4.575079 27 C 4.322951 4.305393 5.222551 11.599609 4.647582 28 C 5.389957 4.840259 6.571126 12.929740 5.466847 29 C 6.083114 5.309300 7.227447 13.990070 6.150518 30 C 5.843924 5.269005 6.685739 13.817503 6.095146 31 C 4.859050 4.763395 5.349147 12.575032 5.355972 32 H 2.099207 2.151593 6.380471 9.735614 1.080589 33 H 3.230346 2.149851 6.130029 12.292385 3.149119 34 H 3.184522 4.939144 1.996292 8.188134 4.300775 35 H 5.108042 6.107525 3.321351 10.945044 6.144386 36 H 6.957273 8.965105 3.350487 7.704957 8.263792 37 H 6.952141 9.151476 4.067918 5.637017 8.172957 38 H 8.139169 10.377343 5.836366 3.485724 9.203242 39 H 6.652163 8.716443 4.893918 3.488762 7.522109 40 H 5.146818 7.227884 2.520395 5.649503 6.236712 41 H 4.117545 4.374740 4.992366 10.825845 4.447745 42 H 7.020231 6.016800 8.302770 15.001209 6.959634 43 H 6.640600 5.952161 7.431854 14.707587 6.870599 44 H 3.261985 3.974663 4.036328 10.907564 4.128458 45 H 2.514247 4.194639 2.729259 9.137395 3.750330 46 H 5.575817 6.859404 2.970297 9.616422 6.573431 47 H 6.619102 7.851086 3.465990 10.531861 7.694376 48 H 6.029973 6.829778 4.171020 11.311912 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526605 0.000000 13 C 3.336131 1.550193 0.000000 14 C 4.756169 2.548385 1.560128 0.000000 15 C 5.825261 3.914309 2.550550 1.534563 0.000000 16 C 5.433258 2.956439 2.519246 1.506546 2.483374 17 C 7.214474 4.761984 4.812059 3.914126 4.678564 18 C 6.674030 4.354078 4.270815 3.670323 4.345719 19 C 10.400470 8.933143 8.942114 8.924775 9.257304 20 C 7.397364 5.332060 5.290029 4.937470 5.477230 21 C 8.384904 6.363219 6.525754 6.143772 6.767214 22 C 9.270115 7.443606 7.596298 7.343461 7.881440 23 C 9.271396 7.635701 7.632738 7.538690 7.920504 24 C 8.389154 6.804408 6.612790 6.601537 6.860803 25 C 7.406357 5.607210 5.355509 5.238509 5.550073 26 C 3.204735 2.505950 1.524017 2.531183 3.008097 27 C 3.581206 3.566354 2.536459 3.624468 3.678049 28 C 4.212651 4.696447 3.806787 4.770072 4.688072 29 C 4.522273 5.052049 4.347540 5.121793 5.142012 30 C 4.224749 4.366846 3.843046 4.414749 4.684290 31 C 3.570038 3.090482 2.553974 3.112024 3.646448 32 H 3.131141 4.457893 5.180795 6.613885 7.562438 33 H 1.081539 2.859104 3.531492 4.813189 5.838037 34 H 4.318445 2.634999 1.931291 2.521947 3.087168 35 H 4.885365 2.765297 2.165578 1.093144 2.160360 36 H 8.138211 5.719103 5.870135 4.950111 5.679518 37 H 8.620131 6.508244 6.806806 6.303675 7.044463 38 H 10.108579 8.302734 8.556048 8.275102 8.863084 39 H 8.643971 7.270275 6.963183 7.082460 7.203643 40 H 6.853482 5.127519 4.644039 4.613847 4.771977 41 H 3.884457 3.816375 2.738215 3.875898 3.821547 42 H 5.345781 6.096883 5.430435 6.173880 6.111712 43 H 4.883268 5.043550 4.687997 5.084989 5.401492 44 H 2.742178 1.091383 2.188270 2.814229 4.237467 45 H 3.313246 1.091540 2.178846 2.763504 4.186625 46 H 5.991928 4.195695 2.767964 2.164037 1.091870 47 H 6.786330 4.711893 3.502372 2.170382 1.092123 48 H 5.787549 4.240165 2.810757 2.172932 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737794 6.609432 5.703029 0.000000 20 C 3.595596 2.535451 1.474348 4.228777 0.000000 21 C 4.715894 3.025211 2.502091 3.721551 1.400788 22 C 5.972972 4.402927 3.774322 2.455155 2.420963 23 C 6.315770 5.196214 4.264614 1.438428 2.790350 24 C 5.539455 4.938570 3.764854 2.455697 2.420780 25 C 4.155197 3.758073 2.486973 3.723078 1.400146 26 C 3.861143 6.236684 5.761375 10.327932 6.781750 27 C 4.888406 7.255707 6.591168 10.609842 7.425909 28 C 6.138535 8.540381 7.941091 11.958272 8.807425 29 C 6.574913 8.973689 8.563276 12.979136 9.578882 30 C 5.853506 8.176275 7.947070 12.757360 9.094502 31 C 4.505099 6.810733 6.585066 11.495746 7.753085 32 H 6.788918 8.019781 7.120547 8.983433 7.223164 33 H 5.690457 7.598455 7.197680 11.301006 8.072295 34 H 2.504691 4.260998 3.244885 7.134563 3.842415 35 H 2.120528 4.257466 4.328007 9.804904 5.703334 36 H 3.489344 1.079789 2.209214 6.600768 2.935605 37 H 4.817789 2.736321 2.724473 4.588993 2.160332 38 H 6.862291 5.069995 4.650051 2.672325 3.405782 39 H 6.185082 5.878845 4.636389 2.673431 3.405574 40 H 3.774805 4.025592 2.684694 4.598869 2.150006 41 H 4.927424 7.185822 6.345016 9.879742 6.994642 42 H 7.640291 10.040519 9.641593 14.004925 10.652595 43 H 6.486263 8.714653 8.629118 13.629433 9.850480 44 H 3.346437 5.072540 4.942827 9.818213 6.063535 45 H 2.568048 3.920116 3.501850 8.053004 4.426021 46 H 2.756479 4.792950 4.176464 8.557188 5.071407 47 H 2.695918 4.495570 4.397042 9.427642 5.582318 48 H 3.437557 5.712119 5.400471 10.232207 6.522814 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407780 1.387012 0.000000 26 C 8.040641 9.090373 9.055530 7.963840 6.747997 27 C 8.745405 9.665202 9.434403 8.229450 7.135682 28 C 10.127244 11.051320 10.803437 9.580465 8.506778 29 C 10.857426 11.880528 11.761688 10.597294 9.443600 30 C 10.304817 11.424987 11.467211 10.398934 9.160058 31 C 8.941143 10.082197 10.179484 9.159743 7.891879 32 H 8.018114 8.471259 8.183230 7.399675 6.885455 33 H 9.083733 10.056162 10.119565 9.224166 8.159486 34 H 5.164911 6.049805 5.881161 4.765440 3.585585 35 H 6.797228 8.069100 8.395334 7.546512 6.170299 36 H 2.925420 4.245400 5.260436 5.277686 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392713 2.145909 1.083809 41 H 8.335577 9.140760 8.776184 7.516145 6.523529 42 H 11.936921 12.950533 12.805820 11.622194 10.488552 43 H 11.010283 12.182478 12.310672 11.291790 10.020975 44 H 7.008298 8.169234 8.490624 7.734496 6.499903 45 H 5.359734 6.452203 6.740443 6.028807 4.845792 46 H 6.428553 7.414065 7.283398 6.127391 4.895905 47 H 6.782599 7.935676 8.076679 7.110072 5.797937 48 H 7.827491 8.928393 8.918408 7.807375 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823917 2.432182 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719440 2.393039 1.384655 32 H 5.544916 5.476034 6.264506 7.038953 7.092960 33 H 3.034779 3.512264 3.880216 3.869201 3.431264 34 H 3.200381 3.616123 5.002238 5.883802 5.639677 35 H 2.741192 4.020846 4.968501 5.019573 4.063756 36 H 7.287578 8.329534 9.607633 10.007327 9.163341 37 H 8.326105 9.169415 10.532895 11.146672 10.470421 38 H 10.063554 10.683274 12.069442 12.867068 12.364914 39 H 8.202693 8.286513 9.589983 10.701477 10.643129 40 H 5.939796 6.211912 7.563704 8.552718 8.362273 41 H 2.150337 1.082305 2.147359 3.406035 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409860 3.874792 3.381455 2.166817 1.083626 44 H 2.741306 3.983143 4.909244 4.960311 4.027802 45 H 3.456947 4.471109 5.687867 6.111805 5.415216 46 H 3.349261 3.698039 4.806180 5.522584 5.295071 47 H 4.008992 4.733384 5.660671 5.994462 5.439579 48 H 2.668669 3.179040 3.942079 4.286194 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978143 4.163942 0.000000 34 H 4.435484 4.928636 4.897647 0.000000 35 H 2.794236 7.125445 4.732068 3.525419 0.000000 36 H 7.802121 8.839845 8.525047 5.301022 5.200425 37 H 9.088644 8.481705 9.249763 5.693092 6.803277 38 H 11.008777 9.237498 10.896724 7.073196 8.938336 39 H 9.476059 7.437513 9.508692 5.044916 8.090186 40 H 7.150036 6.496056 7.571620 2.796113 5.628849 41 H 3.371672 5.128915 4.093380 3.183352 4.515383 42 H 3.388311 7.799571 4.631015 6.936515 6.026703 43 H 2.134224 7.888153 3.953944 6.557566 4.531535 44 H 2.794363 5.163901 2.704172 3.625313 2.586085 45 H 4.097229 4.597388 3.802840 2.518750 3.093435 46 H 4.291479 7.307745 6.166826 2.638714 3.062680 47 H 4.444621 8.538651 6.761844 3.911824 2.516196 48 H 3.115904 7.775864 5.644752 3.736523 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710547 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872416 10.181848 7.468414 5.552266 42 H 11.069560 12.229783 13.941315 11.687614 9.578421 43 H 9.649587 11.089915 13.089004 11.590448 9.267724 44 H 5.959296 7.005657 8.971281 8.263961 6.072732 45 H 4.826635 5.466957 7.273189 6.602122 4.537996 46 H 5.805928 6.864304 8.441854 6.355413 4.010047 47 H 5.389050 6.971826 8.869979 7.526446 5.130906 48 H 6.710901 8.106945 9.920531 8.073325 5.681918 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530091 0.000000 44 H 4.476716 5.957386 4.500033 0.000000 45 H 4.551768 7.167038 6.063534 1.778651 0.000000 46 H 3.526556 6.486313 6.131801 4.755646 4.373539 47 H 4.898590 6.915767 6.024326 4.920837 4.846724 48 H 3.518222 5.189465 4.628745 4.444705 4.750108 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9463151961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000046 -0.000025 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2032 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1611 1394. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000455 -0.000003624 -0.000001626 2 9 -0.000001056 -0.000001498 -0.000000126 3 9 0.000001578 0.000003814 0.000001206 4 8 0.000000773 0.000000541 0.000000792 5 7 -0.000003705 0.000001762 0.000001464 6 7 -0.000001984 0.000001940 0.000001843 7 7 -0.000003999 0.000003092 0.000003661 8 7 0.000000691 -0.000001216 -0.000000726 9 7 0.000000861 0.000001333 -0.000000134 10 6 -0.000002344 0.000002368 0.000001571 11 6 -0.000003407 0.000000205 0.000000971 12 6 -0.000000904 -0.000000781 0.000000093 13 6 -0.000000764 0.000000189 0.000000588 14 6 0.000002116 -0.000000703 -0.000000735 15 6 0.000001961 -0.000000992 -0.000001027 16 6 0.000000008 -0.000002472 -0.000000781 17 6 -0.000000188 -0.000003522 -0.000001161 18 6 0.000000434 -0.000001703 -0.000001525 19 6 0.000001508 0.000000670 0.000000472 20 6 0.000000437 -0.000001205 -0.000000568 21 6 0.000000053 -0.000001928 -0.000001053 22 6 -0.000000025 -0.000001246 -0.000000973 23 6 0.000000917 -0.000000088 -0.000000025 24 6 0.000000907 0.000001122 -0.000000524 25 6 0.000001616 -0.000000165 -0.000000394 26 6 0.000000254 0.000000671 -0.000000345 27 6 0.000001156 0.000001648 0.000000703 28 6 0.000000433 0.000002565 0.000000830 29 6 0.000000805 0.000001771 0.000000313 30 6 -0.000000096 0.000000109 0.000000488 31 6 -0.000000596 -0.000000209 -0.000000302 32 1 -0.000003434 0.000003664 0.000002959 33 1 -0.000002850 0.000001405 0.000001371 34 1 0.000000412 0.000000951 -0.000000204 35 1 0.000000201 -0.000001858 -0.000001251 36 1 -0.000000103 -0.000004267 -0.000001861 37 1 -0.000000707 -0.000002894 -0.000001169 38 1 -0.000000338 -0.000001865 -0.000000668 39 1 0.000002202 0.000001748 0.000000207 40 1 0.000001797 0.000000675 -0.000000315 41 1 0.000001080 0.000002809 0.000000845 42 1 0.000000513 0.000002055 0.000000919 43 1 -0.000000862 -0.000000390 0.000000122 44 1 -0.000002423 -0.000001022 -0.000000131 45 1 -0.000002102 -0.000000685 0.000000415 46 1 0.000003030 -0.000000038 -0.000001030 47 1 0.000002989 -0.000001973 -0.000001849 48 1 0.000002702 -0.000000762 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004267 RMS 0.000001622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000889 RMS 0.000000215 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 27 32 34 DE= 2.46D-11 DEPred=-5.01D-11 R=-4.90D-01 Trust test=-4.90D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00253 0.00341 0.00516 0.00590 Eigenvalues --- 0.00845 0.00998 0.01245 0.01277 0.01625 Eigenvalues --- 0.01701 0.01800 0.01887 0.02094 0.02101 Eigenvalues --- 0.02150 0.02159 0.02182 0.02192 0.02198 Eigenvalues --- 0.02205 0.02211 0.02220 0.02233 0.02240 Eigenvalues --- 0.02254 0.02260 0.02271 0.02289 0.02392 Eigenvalues --- 0.02408 0.02488 0.03210 0.03721 0.04589 Eigenvalues --- 0.04633 0.05181 0.05253 0.05570 0.05649 Eigenvalues --- 0.05696 0.06007 0.06575 0.06782 0.06979 Eigenvalues --- 0.07616 0.08415 0.08645 0.09289 0.12452 Eigenvalues --- 0.15046 0.15717 0.15846 0.15977 0.15983 Eigenvalues --- 0.15995 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16031 0.16073 0.16106 0.16968 0.17116 Eigenvalues --- 0.18636 0.18916 0.21012 0.21761 0.22037 Eigenvalues --- 0.22725 0.22926 0.23436 0.23557 0.23955 Eigenvalues --- 0.24579 0.24716 0.24833 0.24909 0.24997 Eigenvalues --- 0.25165 0.25261 0.25746 0.25976 0.26959 Eigenvalues --- 0.28311 0.29405 0.29454 0.30618 0.31368 Eigenvalues --- 0.33041 0.33830 0.34472 0.34566 0.34608 Eigenvalues --- 0.34644 0.34734 0.34941 0.35322 0.35407 Eigenvalues --- 0.35482 0.35504 0.35543 0.35554 0.35573 Eigenvalues --- 0.35649 0.35793 0.36074 0.36274 0.37916 Eigenvalues --- 0.38178 0.38757 0.40020 0.42122 0.42517 Eigenvalues --- 0.43005 0.43470 0.45735 0.45818 0.46548 Eigenvalues --- 0.46586 0.46981 0.47305 0.47351 0.47771 Eigenvalues --- 0.48070 0.48563 0.50281 0.50990 0.52397 Eigenvalues --- 0.53064 0.53647 0.54074 0.56149 0.60136 Eigenvalues --- 0.64930 0.67561 1.29444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.34449347D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77175 0.22825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87997 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.416313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962866 7.941684 6.658598 2 9 0 -2.021699 10.798215 2.891782 3 9 0 2.340162 9.548766 -0.065738 4 8 0 1.107784 8.410814 4.429560 5 7 0 1.137120 11.162261 5.060782 6 7 0 2.176246 10.890432 5.875288 7 7 0 2.718745 12.534290 4.423054 8 7 0 -0.480993 7.355509 6.489422 9 7 0 3.709320 4.232312 12.048017 10 6 0 3.097572 11.737431 5.457409 11 6 0 1.479976 12.138117 4.199624 12 6 0 -0.086317 10.389866 5.134537 13 6 0 -0.045578 9.171309 4.177169 14 6 0 -1.328649 8.303231 4.362004 15 6 0 -1.298315 7.074209 3.443598 16 6 0 -1.460451 7.856827 5.794845 17 6 0 -2.194788 7.253667 8.031965 18 6 0 -0.875199 7.013573 7.768238 19 6 0 2.936687 4.705256 11.327132 20 6 0 0.108124 6.427770 8.697545 21 6 0 -0.141858 6.379985 10.075018 22 6 0 0.780146 5.813326 10.940735 23 6 0 1.975526 5.291965 10.432135 24 6 0 2.241560 5.342683 9.059769 25 6 0 1.310146 5.908416 8.201740 26 6 0 0.055297 9.666601 2.739413 27 6 0 1.169651 9.361775 1.958933 28 6 0 1.256988 9.855268 0.666163 29 6 0 0.273915 10.652386 0.102190 30 6 0 -0.842611 10.962898 0.872028 31 6 0 -0.929582 10.468177 2.162359 32 1 0 4.074022 11.786714 5.917614 33 1 0 0.802423 12.521188 3.448687 34 1 0 0.991282 7.991010 5.300422 35 1 0 -2.195756 8.921218 4.114654 36 1 0 -2.751483 7.047853 8.934005 37 1 0 -1.055108 6.803959 10.478670 38 1 0 0.585989 5.779370 12.006710 39 1 0 3.170514 4.938089 8.674145 40 1 0 1.505533 5.945680 7.136340 41 1 0 1.963379 8.748356 2.365255 42 1 0 0.385678 11.017533 -0.911556 43 1 0 -1.644747 11.582279 0.488376 44 1 0 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6.246220 9.560651 5.022280 5.933519 18 C 2.539891 6.278360 8.839510 4.126897 5.347089 19 C 8.189897 11.526703 12.394068 8.040681 9.175974 20 C 3.985000 7.572570 9.566491 4.811183 6.058076 21 C 4.697757 8.640222 10.910386 6.128383 7.046170 22 C 6.072624 9.873455 11.727302 7.017813 7.956908 23 C 6.756354 10.156453 11.333960 6.819905 8.000921 24 C 6.293369 9.272663 10.048668 5.669013 7.146970 25 C 4.977359 7.950282 9.091989 4.531257 6.123597 26 C 5.238764 2.370164 3.619858 2.354002 2.965821 27 C 6.417258 3.621917 2.346136 2.648047 3.586680 28 C 7.574843 4.073366 1.342717 4.033840 4.586423 29 C 7.798149 3.615651 2.348522 4.944301 5.058926 30 C 6.863498 2.344520 3.606829 4.793037 4.637320 31 C 5.543786 1.354142 4.062138 3.677472 3.626826 32 H 8.053019 6.876817 6.619304 4.733876 3.122419 33 H 6.741868 3.354764 4.852950 4.236807 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183635 35 H 2.831888 2.246960 6.200327 3.357538 4.126196 36 H 2.453792 7.148864 10.638364 6.086184 6.859405 37 H 4.418927 8.628398 11.412553 6.622071 7.290691 38 H 6.772908 10.727103 12.768299 8.038033 8.804838 39 H 7.120560 9.733236 9.916319 5.859281 7.478730 40 H 4.917200 7.348791 8.096218 3.682627 5.626401 41 H 6.584178 4.512205 2.586957 2.259941 3.711538 42 H 8.830674 4.506544 2.587024 5.986980 6.021165 43 H 7.284436 2.556015 4.507962 5.759128 5.368621 44 H 4.099380 2.295440 6.129118 3.358714 2.079730 45 H 3.528895 3.834578 6.739999 2.710513 2.046093 46 H 4.207821 4.674341 5.550710 2.576377 5.129769 47 H 3.481430 4.403168 6.597186 3.915382 5.940057 48 H 4.618353 3.532675 4.883507 3.300183 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464724 6.428683 0.000000 9 N 9.207794 11.315659 7.629617 0.000000 10 C 1.319421 1.359553 5.750863 10.006856 0.000000 11 C 2.202126 1.319630 5.653487 11.360854 2.087867 12 C 2.432790 3.601824 3.346461 10.005924 3.472366 13 C 3.282605 4.360227 2.972075 10.022136 4.254808 14 C 4.611716 5.855509 2.478428 10.051284 5.708334 15 C 5.705194 6.848984 3.166100 10.353203 6.717507 16 C 4.736539 6.420760 1.301190 8.886270 5.995710 17 C 6.081386 8.065484 2.308009 7.753434 7.398754 18 C 5.284375 7.388167 1.381192 6.860738 6.590727 19 C 8.279933 10.440669 6.489054 1.157718 9.161388 20 C 5.670769 7.897861 2.466489 5.386493 6.901289 21 C 6.584487 8.831943 3.731375 4.830817 7.779361 22 C 7.306495 9.560842 4.876781 3.507953 8.398354 23 C 7.221356 9.439953 5.083079 2.596146 8.218937 24 C 6.397086 8.570067 4.250936 3.509539 7.389354 25 C 5.566237 7.756599 2.869545 4.833136 6.686080 26 C 3.978680 4.260545 4.437490 11.381278 4.575071 27 C 4.322946 4.305396 5.222553 11.599609 4.647576 28 C 5.389952 4.840260 6.571127 12.929739 5.466839 29 C 6.083106 5.309295 7.227448 13.990073 6.150507 30 C 5.843916 5.268996 6.685741 13.817510 6.095134 31 C 4.859044 4.763387 5.349149 12.575040 5.355962 32 H 2.099207 2.151594 6.380494 9.735699 1.080589 33 H 3.230347 2.149850 6.130046 12.292436 3.149119 34 H 3.184534 4.939159 1.996291 8.188136 4.300787 35 H 5.108037 6.107514 3.321352 10.945045 6.144378 36 H 6.957275 8.965103 3.350487 7.704954 8.263795 37 H 6.952125 9.151456 4.067913 5.637019 8.172941 38 H 8.139177 10.377351 5.836363 3.485726 9.203254 39 H 6.652260 8.716544 4.893919 3.488760 7.522218 40 H 5.146910 7.227972 2.520398 5.649503 6.236808 41 H 4.117540 4.374747 4.992367 10.825841 4.447739 42 H 7.020223 6.016794 8.302770 15.001211 6.959622 43 H 6.640592 5.952149 7.431854 14.707595 6.870586 44 H 3.261988 3.974659 4.036341 10.907600 4.128459 45 H 2.514254 4.194641 2.729279 9.137434 3.750336 46 H 5.575814 6.859402 2.970287 9.616397 6.573427 47 H 6.619100 7.851086 3.465972 10.531823 7.694374 48 H 6.029976 6.829782 4.171014 11.311892 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756164 2.548381 1.560127 0.000000 15 C 5.825259 3.914307 2.550550 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506546 2.483373 17 C 7.214471 4.761983 4.812059 3.914128 4.678567 18 C 6.674041 4.354087 4.270817 3.670322 4.345712 19 C 10.400520 8.933173 8.942121 8.924771 9.257284 20 C 7.397388 5.332077 5.290032 4.937468 5.477218 21 C 8.384909 6.363221 6.525748 6.143768 6.767206 22 C 9.270132 7.443616 7.596296 7.343457 7.881428 23 C 9.271439 7.635728 7.632744 7.538687 7.920486 24 C 8.389217 6.804448 6.612804 6.601533 6.860779 25 C 7.406413 5.607248 5.355524 5.238507 5.550050 26 C 3.204734 2.505950 1.524018 2.531182 3.008095 27 C 3.581211 3.566355 2.536460 3.624468 3.678048 28 C 4.212656 4.696449 3.806788 4.770071 4.688070 29 C 4.522272 5.052049 4.347541 5.121792 5.142009 30 C 4.224742 4.366845 3.843046 4.414747 4.684286 31 C 3.570031 3.090481 2.553974 3.112022 3.646443 32 H 3.131142 4.457894 5.180791 6.613882 7.562438 33 H 1.081539 2.859105 3.531498 4.813188 5.838039 34 H 4.318458 2.635004 1.931291 2.521942 3.087163 35 H 4.885353 2.765289 2.165576 1.093144 2.160361 36 H 8.138207 5.719101 5.870134 4.950113 5.679521 37 H 8.620112 6.508229 6.806792 6.303670 7.044461 38 H 10.108584 8.302736 8.556041 8.275098 8.863075 39 H 8.644054 7.270326 6.963203 7.082458 7.203615 40 H 6.853556 5.127571 4.644063 4.613846 4.771947 41 H 3.884465 3.816377 2.738217 3.875899 3.821549 42 H 5.345779 6.096883 5.430436 6.173879 6.111709 43 H 4.883258 5.043548 4.687996 5.084985 5.401486 44 H 2.742172 1.091383 2.188267 2.814221 4.237459 45 H 3.313246 1.091540 2.178847 2.763501 4.186625 46 H 5.991924 4.195690 2.767958 2.164036 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787551 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025212 2.502091 3.721552 1.400788 22 C 5.972970 4.402927 3.774322 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539453 4.938566 3.764853 2.455697 2.420779 25 C 4.155197 3.758070 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761376 10.327937 6.781752 27 C 4.888407 7.255707 6.591168 10.609842 7.425909 28 C 6.138536 8.540382 7.941090 11.958273 8.807425 29 C 6.574914 8.973690 8.563277 12.979139 9.578883 30 C 5.853506 8.176275 7.947071 12.757366 9.094504 31 C 4.505100 6.810733 6.585068 11.495754 7.753088 32 H 6.788924 8.019787 7.120568 8.983511 7.223203 33 H 5.690459 7.598453 7.197691 11.301052 8.072317 34 H 2.504687 4.260992 3.244881 7.134565 3.842413 35 H 2.120529 4.257470 4.328008 9.804904 5.703336 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817785 2.736325 2.724472 4.588994 2.160331 38 H 6.862289 5.069997 4.650051 2.672326 3.405782 39 H 6.185082 5.878840 4.636388 2.673430 3.405573 40 H 3.774805 4.025587 2.684693 4.598869 2.150006 41 H 4.927426 7.185823 6.345016 9.879739 6.994640 42 H 7.640292 10.040521 9.641593 14.004927 10.652595 43 H 6.486261 8.714653 8.629118 13.629440 9.850482 44 H 3.346436 5.072539 4.942836 9.818246 6.063554 45 H 2.568050 3.920113 3.501862 8.053041 4.426044 46 H 2.756480 4.792956 4.176459 8.557164 5.071395 47 H 2.695912 4.495568 4.397027 9.427607 5.582294 48 H 3.437557 5.712121 5.400466 10.232189 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090370 9.055534 7.963851 6.748008 27 C 8.745397 9.665194 9.434402 8.229457 7.135690 28 C 10.127236 11.051313 10.803437 9.580471 8.506785 29 C 10.857420 11.880523 11.761691 10.597302 9.443608 30 C 10.304813 11.424986 11.467215 10.398944 9.160067 31 C 8.941140 10.082197 10.179490 9.159754 7.891889 32 H 8.018128 8.471289 8.183298 7.399770 6.885538 33 H 9.083738 10.056177 10.119604 9.224223 8.159537 34 H 5.164899 6.049795 5.881162 4.765451 3.585599 35 H 6.797227 8.069100 8.395335 7.546513 6.170300 36 H 2.925423 4.245401 5.260433 5.277680 4.281513 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335566 9.140750 8.776181 7.516151 6.523537 42 H 11.936915 12.950528 12.805822 11.622200 10.488559 43 H 11.010279 12.182477 12.310678 11.291799 10.020983 44 H 7.008305 8.169249 8.490653 7.734535 6.499939 45 H 5.359739 6.452217 6.740477 6.028856 4.845841 46 H 6.428545 7.414053 7.283378 6.127362 4.895879 47 H 6.782585 7.935656 8.076647 7.110029 5.797897 48 H 7.827485 8.928383 8.918392 7.807355 6.525331 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544907 5.476026 6.264495 7.038939 7.092947 33 H 3.034787 3.512281 3.880232 3.869209 3.431265 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741190 4.020845 4.968499 5.019570 4.063752 36 H 7.287580 8.329535 9.607633 10.007329 9.163342 37 H 8.326092 9.169400 10.532880 11.146660 10.470411 38 H 10.063547 10.683263 12.069432 12.867061 12.364910 39 H 8.202710 8.286527 9.589995 10.701490 10.643144 40 H 5.939815 6.211929 7.563718 8.552732 8.362287 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741303 3.983141 4.909242 4.960308 4.027797 45 H 3.456948 4.471113 5.687870 6.111807 5.415214 46 H 3.349252 3.698029 4.806170 5.522574 5.295061 47 H 4.008992 4.733385 5.660672 5.994464 5.439580 48 H 2.668672 3.179045 3.942081 4.286195 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393476 0.000000 33 H 2.978143 4.163942 0.000000 34 H 4.435483 4.928649 4.897663 0.000000 35 H 2.794232 7.125437 4.732058 3.525415 0.000000 36 H 7.802123 8.839850 8.525043 5.301015 5.200430 37 H 9.088634 8.481690 9.249745 5.693071 6.803276 38 H 11.008774 9.237513 10.896729 7.073182 8.938336 39 H 9.476076 7.437638 9.508767 5.044937 8.090187 40 H 7.150052 6.496161 7.571687 2.796144 5.628850 41 H 3.371672 5.128907 4.093398 3.183355 4.515383 42 H 3.388311 7.799556 4.631023 6.936516 6.026701 43 H 2.134223 7.888139 3.953939 6.557564 4.531529 44 H 2.794358 5.163903 2.704166 3.625316 2.586072 45 H 4.097228 4.597396 3.802840 2.518758 3.093428 46 H 4.291469 7.307742 6.166827 2.638706 3.062679 47 H 4.444621 8.538649 6.761846 3.911814 2.516201 48 H 3.115902 7.775866 5.644759 3.736524 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307198 0.000000 38 H 4.710550 2.465337 0.000000 39 H 6.291953 4.959199 4.300408 0.000000 40 H 4.750639 4.297057 4.959206 2.480373 0.000000 41 H 8.262573 8.872398 10.181833 7.468427 5.552285 42 H 11.069562 12.229771 13.941307 11.687626 9.578433 43 H 9.649588 11.089906 13.089001 11.590462 9.267736 44 H 5.959295 7.005648 8.971289 8.264010 6.072778 45 H 4.826631 5.466941 7.273194 6.602183 4.538059 46 H 5.805935 6.864304 8.441845 6.355380 4.010012 47 H 5.389050 6.971823 8.869964 7.526395 5.130854 48 H 6.710905 8.106943 9.920524 8.073301 5.681895 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957383 4.500026 0.000000 45 H 4.551772 7.167039 6.063530 1.778651 0.000000 46 H 3.526550 6.486303 6.131790 4.755637 4.373538 47 H 4.898592 6.915769 6.024326 4.920830 4.846721 48 H 3.518231 5.189465 4.628739 4.444698 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722633 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457270216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000010 0.000010 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2382 2211. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000023 -0.000003930 -0.000001785 2 9 -0.000001078 -0.000001467 -0.000000331 3 9 0.000001547 0.000003776 0.000001272 4 8 0.000000597 0.000000982 0.000000481 5 7 -0.000002545 0.000000746 0.000001465 6 7 -0.000002446 0.000001849 0.000001437 7 7 -0.000003307 0.000002575 0.000002472 8 7 0.000000810 -0.000001220 -0.000000778 9 7 0.000001119 0.000001378 0.000000158 10 6 -0.000003208 0.000002820 0.000002429 11 6 -0.000003167 0.000001579 0.000001732 12 6 -0.000001551 -0.000000353 0.000000295 13 6 -0.000000223 0.000000063 0.000000106 14 6 0.000000902 -0.000001247 -0.000000869 15 6 0.000002381 -0.000000953 -0.000001138 16 6 0.000000489 -0.000001781 -0.000000951 17 6 0.000000026 -0.000003204 -0.000001504 18 6 0.000000378 -0.000001971 -0.000001228 19 6 0.000001331 0.000000512 0.000000271 20 6 0.000000539 -0.000001291 -0.000000694 21 6 -0.000000077 -0.000001986 -0.000000975 22 6 -0.000000056 -0.000001292 -0.000000663 23 6 0.000000822 0.000000103 -0.000000353 24 6 0.000001491 0.000000863 -0.000000272 25 6 0.000001341 0.000000119 -0.000000399 26 6 0.000000082 0.000000595 0.000000143 27 6 0.000000897 0.000001890 0.000000613 28 6 0.000000914 0.000002457 0.000000864 29 6 0.000000416 0.000001699 0.000000635 30 6 -0.000000225 0.000000290 0.000000238 31 6 -0.000000444 -0.000000235 -0.000000075 32 1 -0.000003470 0.000003600 0.000002793 33 1 -0.000003088 0.000001185 0.000001396 34 1 0.000000572 0.000000725 0.000000074 35 1 0.000000222 -0.000002100 -0.000001098 36 1 -0.000000117 -0.000004184 -0.000001924 37 1 -0.000000671 -0.000003041 -0.000001219 38 1 -0.000000352 -0.000001908 -0.000000712 39 1 0.000002139 0.000001859 0.000000217 40 1 0.000001802 0.000000698 -0.000000272 41 1 0.000001216 0.000002614 0.000000839 42 1 0.000000519 0.000002089 0.000000836 43 1 -0.000000711 -0.000000381 0.000000068 44 1 -0.000002359 -0.000001073 0.000000115 45 1 -0.000001910 -0.000000743 0.000000297 46 1 0.000002921 -0.000000160 -0.000001004 47 1 0.000002947 -0.000001920 -0.000001844 48 1 0.000002608 -0.000000628 -0.000001155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004184 RMS 0.000001587 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 0.000000101 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= -3.18D-11 DEPred=-4.42D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00204 0.00324 0.00373 0.00581 Eigenvalues --- 0.00929 0.00995 0.01253 0.01403 0.01639 Eigenvalues --- 0.01727 0.01800 0.01881 0.02080 0.02102 Eigenvalues --- 0.02150 0.02159 0.02191 0.02195 0.02202 Eigenvalues --- 0.02205 0.02211 0.02228 0.02233 0.02237 Eigenvalues --- 0.02264 0.02267 0.02276 0.02333 0.02399 Eigenvalues --- 0.02432 0.02490 0.03153 0.03776 0.04533 Eigenvalues --- 0.04819 0.05175 0.05474 0.05594 0.05661 Eigenvalues --- 0.05818 0.06248 0.06562 0.06870 0.07645 Eigenvalues --- 0.08240 0.08475 0.09233 0.10302 0.12754 Eigenvalues --- 0.15361 0.15914 0.15937 0.15984 0.15996 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16029 Eigenvalues --- 0.16056 0.16218 0.16470 0.16867 0.17123 Eigenvalues --- 0.18802 0.19894 0.21218 0.22043 0.22201 Eigenvalues --- 0.22880 0.23135 0.23344 0.23628 0.24242 Eigenvalues --- 0.24578 0.24702 0.24916 0.24976 0.25002 Eigenvalues --- 0.25154 0.25414 0.25941 0.26412 0.26849 Eigenvalues --- 0.28909 0.29439 0.29492 0.30707 0.32594 Eigenvalues --- 0.33052 0.33339 0.34321 0.34547 0.34630 Eigenvalues --- 0.34719 0.34940 0.35040 0.35338 0.35438 Eigenvalues --- 0.35493 0.35543 0.35557 0.35590 0.35603 Eigenvalues --- 0.35668 0.35855 0.36082 0.36138 0.38263 Eigenvalues --- 0.38732 0.39948 0.41257 0.42551 0.42819 Eigenvalues --- 0.43680 0.44997 0.45823 0.46105 0.46773 Eigenvalues --- 0.47064 0.47128 0.47710 0.47806 0.47910 Eigenvalues --- 0.48397 0.49682 0.50341 0.52433 0.52819 Eigenvalues --- 0.53670 0.54183 0.56279 0.59295 0.62411 Eigenvalues --- 0.65354 0.71916 1.30359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.21206584D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57767 0.42233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 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0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02514 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 -0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.594040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.941675 6.658593 2 9 0 -2.021699 10.798221 2.891784 3 9 0 2.340156 9.548765 -0.065742 4 8 0 1.107778 8.410806 4.429554 5 7 0 1.137126 11.162248 5.060786 6 7 0 2.176247 10.890414 5.875297 7 7 0 2.718762 12.534271 4.423069 8 7 0 -0.480996 7.355509 6.489418 9 7 0 3.709331 4.232340 12.048019 10 6 0 3.097579 11.737410 5.457426 11 6 0 1.479991 12.138106 4.199633 12 6 0 -0.086316 10.389861 5.134537 13 6 0 -0.045583 9.171306 4.177166 14 6 0 -1.328655 8.303230 4.362001 15 6 0 -1.298323 7.074209 3.443594 16 6 0 -1.460455 7.856825 5.794842 17 6 0 -2.194791 7.253664 8.031962 18 6 0 -0.875201 7.013572 7.768235 19 6 0 2.936695 4.705278 11.327133 20 6 0 0.108123 6.427773 8.697543 21 6 0 -0.141864 6.379978 10.075014 22 6 0 0.780143 5.813324 10.940732 23 6 0 1.975532 5.291980 10.432135 24 6 0 2.241571 5.342709 9.059770 25 6 0 1.310154 5.908436 8.201740 26 6 0 0.055292 9.666600 2.739411 27 6 0 1.169645 9.361772 1.958929 28 6 0 1.256983 9.855269 0.666161 29 6 0 0.273912 10.652391 0.102191 30 6 0 -0.842612 10.962904 0.872030 31 6 0 -0.929584 10.468181 2.162360 32 1 0 4.074027 11.786688 5.917636 33 1 0 0.802443 12.521179 3.448693 34 1 0 0.991276 7.991003 5.300416 35 1 0 -2.195762 8.921218 4.114653 36 1 0 -2.751485 7.047849 8.934002 37 1 0 -1.055120 6.803937 10.478665 38 1 0 0.585982 5.779360 12.006706 39 1 0 3.170531 4.938128 8.674148 40 1 0 1.505545 5.945708 7.136341 41 1 0 1.963371 8.748350 2.365249 42 1 0 0.385676 11.017540 -0.911555 43 1 0 -1.644746 11.582290 0.488379 44 1 0 -0.932469 11.037359 4.898132 45 1 0 -0.174719 10.048368 6.167507 46 1 0 -0.407994 6.477754 3.652724 47 1 0 -2.184023 6.456662 3.607618 48 1 0 -1.277962 7.380589 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664642 4.225886 4.798061 0.000000 5 N 5.452986 3.849061 5.507440 2.823074 0.000000 6 N 5.976550 5.150981 6.092851 3.062720 1.347996 7 N 7.640056 5.275479 5.404259 4.426993 2.188767 8 N 2.555762 5.212390 7.465882 2.807294 4.376137 9 N 9.344697 12.640892 13.299707 9.070208 10.171592 10 C 7.251170 5.802724 5.989094 4.010252 2.081227 11 C 6.587529 3.970844 5.063397 3.752888 1.345897 12 C 4.073197 2.990386 5.799837 2.416510 1.448735 13 C 4.022443 2.864279 4.882262 1.404386 2.478596 14 C 2.841781 2.977722 5.883573 2.439742 3.839579 15 C 3.722827 3.833540 5.628267 2.923685 5.025812 16 C 1.735085 4.170678 7.187054 2.960867 4.267563 17 C 1.717396 6.246221 9.560650 5.022279 5.933514 18 C 2.539891 6.278360 8.839509 4.126895 5.347079 19 C 8.189898 11.526698 12.394064 8.040677 9.175948 20 C 3.985000 7.572569 9.566489 4.811181 6.058061 21 C 4.697757 8.640223 10.910388 6.128385 7.046163 22 C 6.072624 9.873454 11.727303 7.017814 7.956896 23 C 6.756355 10.156448 11.333957 6.819902 8.000897 24 C 6.293370 9.272656 10.048661 5.669005 7.146937 25 C 4.977360 7.950275 9.091983 4.531247 6.123567 26 C 5.238766 2.370164 3.619858 2.354002 2.965824 27 C 6.417259 3.621917 2.346136 2.648046 3.586682 28 C 7.574843 4.073367 1.342717 4.033839 4.586425 29 C 7.798151 3.615651 2.348522 4.944300 5.058929 30 C 6.863501 2.344520 3.606829 4.793037 4.637325 31 C 5.543789 1.354142 4.062138 3.677472 3.626830 32 H 8.053017 6.876825 6.619321 4.733877 3.122419 33 H 6.741877 3.354775 4.852943 4.236801 2.134843 34 H 4.181192 4.770745 5.748195 0.973760 3.183628 35 H 2.831888 2.246964 6.200328 3.357538 4.126200 36 H 2.453792 7.148865 10.638363 6.086182 6.859400 37 H 4.418927 8.628403 11.412558 6.622077 7.290694 38 H 6.772908 10.727105 12.768302 8.038036 8.804831 39 H 7.120561 9.733226 9.916308 5.859268 7.478689 40 H 4.917202 7.348782 8.096208 3.682611 5.626362 41 H 6.584178 4.512206 2.586957 2.259940 3.711537 42 H 8.830676 4.506544 2.587024 5.986980 6.021169 43 H 7.284440 2.556015 4.507961 5.759128 5.368627 44 H 4.099392 2.295440 6.129114 3.358713 2.079731 45 H 3.528897 3.834576 6.739999 2.710515 2.046093 46 H 4.207815 4.674346 5.550714 2.576377 5.129768 47 H 3.481425 4.403169 6.597186 3.915382 5.940057 48 H 4.618351 3.532679 4.883505 3.300179 5.219029 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464710 6.428672 0.000000 9 N 9.207757 11.315615 7.629618 0.000000 10 C 1.319421 1.359553 5.750849 10.006809 0.000000 11 C 2.202126 1.319630 5.653479 11.360821 2.087867 12 C 2.432790 3.601825 3.346456 10.005910 3.472367 13 C 3.282607 4.360229 2.972073 10.022130 4.254811 14 C 4.611716 5.855512 2.478428 10.051284 5.708336 15 C 5.705194 6.848986 3.166102 10.353210 6.717508 16 C 4.736532 6.420757 1.301190 8.886271 5.995704 17 C 6.081375 8.065477 2.308009 7.753436 7.398743 18 C 5.284359 7.388154 1.381192 6.860739 6.590711 19 C 8.279898 10.440629 6.489054 1.157718 9.161344 20 C 5.670746 7.897840 2.466489 5.386493 6.901264 21 C 6.584474 8.831930 3.731377 4.830817 7.779344 22 C 7.306475 9.560822 4.876782 3.507953 8.398330 23 C 7.221324 9.439918 5.083079 2.596146 8.218898 24 C 6.397043 8.570022 4.250935 3.509539 7.389305 25 C 5.566197 7.756560 2.869544 4.833136 6.686036 26 C 3.978687 4.260552 4.437488 11.381272 4.575081 27 C 4.322954 4.305403 5.222551 11.599604 4.647587 28 C 5.389960 4.840269 6.571126 12.929734 5.466852 29 C 6.083115 5.309308 7.227448 13.990067 6.150521 30 C 5.843924 5.269009 6.685740 13.817504 6.095148 31 C 4.859050 4.763398 5.349149 12.575035 5.355973 32 H 2.099207 2.151594 6.380479 9.735644 1.080589 33 H 3.230347 2.149850 6.130039 12.292407 3.149119 34 H 3.184529 4.939152 1.996288 8.188132 4.300782 35 H 5.108039 6.107521 3.321352 10.945044 6.144382 36 H 6.957263 8.965095 3.350487 7.704956 8.263783 37 H 6.952123 9.151456 4.067916 5.637019 8.172937 38 H 8.139164 10.377337 5.836364 3.485726 9.203236 39 H 6.652208 8.716487 4.893917 3.488760 7.522158 40 H 5.146861 7.227924 2.520396 5.649503 6.236757 41 H 4.117547 4.374750 4.992365 10.825837 4.447749 42 H 7.020232 6.016807 8.302770 15.001205 6.959637 43 H 6.640600 5.952163 7.431855 14.707589 6.870599 44 H 3.261987 3.974659 4.036340 10.907588 4.128458 45 H 2.514253 4.194640 2.729272 9.137421 3.750335 46 H 5.575813 6.859404 2.970289 9.616403 6.573429 47 H 6.619099 7.851088 3.465978 10.531837 7.694375 48 H 6.029976 6.829785 4.171015 11.311897 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756168 2.548381 1.560127 0.000000 15 C 5.825262 3.914307 2.550549 1.534563 0.000000 16 C 5.433257 2.956440 2.519246 1.506546 2.483373 17 C 7.214468 4.761982 4.812058 3.914128 4.678566 18 C 6.674032 4.354083 4.270815 3.670323 4.345714 19 C 10.400490 8.933160 8.942116 8.924771 9.257290 20 C 7.397372 5.332069 5.290029 4.937468 5.477221 21 C 8.384901 6.363220 6.525750 6.143769 6.767208 22 C 9.270118 7.443612 7.596296 7.343458 7.881431 23 C 9.271412 7.635716 7.632740 7.538687 7.920491 24 C 8.389181 6.804430 6.612795 6.601533 6.860786 25 C 7.406382 5.607231 5.355515 5.238506 5.550058 26 C 3.204739 2.505950 1.524018 2.531183 3.008096 27 C 3.581214 3.566355 2.536460 3.624468 3.678049 28 C 4.212660 4.696448 3.806788 4.770071 4.688071 29 C 4.522279 5.052049 4.347541 5.121793 5.142012 30 C 4.224752 4.366844 3.843046 4.414749 4.684289 31 C 3.570040 3.090481 2.553974 3.112023 3.646446 32 H 3.131142 4.457894 5.180795 6.613883 7.562439 33 H 1.081539 2.859105 3.531497 4.813191 5.838041 34 H 4.318452 2.635003 1.931291 2.521942 3.087162 35 H 4.885361 2.765291 2.165577 1.093144 2.160361 36 H 8.138203 5.719100 5.870134 4.950113 5.679521 37 H 8.620115 6.508236 6.806798 6.303672 7.044460 38 H 10.108575 8.302735 8.556043 8.275099 8.863077 39 H 8.644009 7.270302 6.963191 7.082457 7.203624 40 H 6.853517 5.127547 4.644050 4.613845 4.771957 41 H 3.884465 3.816377 2.738216 3.875898 3.821547 42 H 5.345786 6.096883 5.430436 6.173880 6.111712 43 H 4.883269 5.043548 4.687996 5.084987 5.401490 44 H 2.742173 1.091383 2.188268 2.814225 4.237463 45 H 3.313246 1.091540 2.178847 2.763499 4.186623 46 H 5.991926 4.195691 2.767960 2.164036 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240165 2.810760 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539453 4.938568 3.764853 2.455698 2.420779 25 C 4.155196 3.758072 2.486972 3.723078 1.400146 26 C 3.861144 6.236684 5.761375 10.327932 6.781749 27 C 4.888407 7.255707 6.591166 10.609838 7.425907 28 C 6.138535 8.540381 7.941090 11.958268 8.807423 29 C 6.574914 8.973690 8.563276 12.979134 9.578881 30 C 5.853507 8.176276 7.947071 12.757361 9.094502 31 C 4.505100 6.810734 6.585067 11.495749 7.753086 32 H 6.788917 8.019773 7.120549 8.983460 7.223174 33 H 5.690459 7.598453 7.197685 11.301025 8.072305 34 H 2.504686 4.260990 3.244879 7.134562 3.842410 35 H 2.120529 4.257470 4.328008 9.804904 5.703335 36 H 3.489344 1.079789 2.209214 6.600767 2.935604 37 H 4.817787 2.736322 2.724472 4.588994 2.160332 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878843 4.636388 2.673431 3.405573 40 H 3.774804 4.025590 2.684693 4.598870 2.150006 41 H 4.927424 7.185822 6.345014 9.879735 6.994638 42 H 7.640292 10.040521 9.641593 14.004922 10.652593 43 H 6.486262 8.714654 8.629118 13.629435 9.850480 44 H 3.346440 5.072543 4.942837 9.818236 6.063550 45 H 2.568046 3.920109 3.501856 8.053028 4.426036 46 H 2.756479 4.792953 4.176459 8.557171 5.071397 47 H 2.695914 4.495570 4.397033 9.427620 5.582303 48 H 3.437557 5.712121 5.400467 10.232193 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040637 9.090370 9.055530 7.963843 6.748001 27 C 8.745399 9.665195 9.434399 8.229450 7.135682 28 C 10.127238 11.051313 10.803433 9.580464 8.506778 29 C 10.857422 11.880523 11.761687 10.597294 9.443602 30 C 10.304814 11.424986 11.467211 10.398937 9.160060 31 C 8.941142 10.082197 10.179486 9.159747 7.891883 32 H 8.018107 8.471260 8.183252 7.399714 6.885490 33 H 9.083734 10.056166 10.119581 9.224192 8.159510 34 H 5.164901 6.049796 5.881158 4.765443 3.585589 35 H 6.797228 8.069100 8.395334 7.546512 6.170298 36 H 2.925421 4.245400 5.260435 5.277683 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335568 9.140751 8.776177 7.516143 6.523529 42 H 11.936917 12.950528 12.805818 11.622193 10.488553 43 H 11.010281 12.182477 12.310674 11.291793 10.020977 44 H 7.008307 8.169248 8.490644 7.734521 6.499926 45 H 5.359738 6.452213 6.740465 6.028837 4.845822 46 H 6.428545 7.414054 7.283383 6.127371 4.895886 47 H 6.782589 7.935663 8.076659 7.110045 5.797912 48 H 7.827486 8.928385 8.918396 7.807360 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384655 32 H 5.544917 5.476039 6.264512 7.038956 7.092961 33 H 3.034788 3.512276 3.880228 3.869210 3.431271 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741191 4.020845 4.968500 5.019572 4.063755 36 H 7.287579 8.329534 9.607633 10.007329 9.163342 37 H 8.326098 9.169405 10.532885 11.146665 10.470416 38 H 10.063549 10.683265 12.069434 12.867063 12.364911 39 H 8.202698 8.286515 9.589984 10.701479 10.643134 40 H 5.939803 6.211917 7.563707 8.552722 8.362278 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983138 4.909238 4.960304 4.027793 45 H 3.456948 4.471113 5.687870 6.111806 5.415213 46 H 3.349256 3.698033 4.806174 5.522579 5.295066 47 H 4.008992 4.733384 5.660673 5.994465 5.439581 48 H 2.668671 3.179043 3.942081 4.286196 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978150 4.163943 0.000000 34 H 4.435483 4.928644 4.897656 0.000000 35 H 2.794235 7.125441 4.732067 3.525414 0.000000 36 H 7.802123 8.839834 8.525043 5.301014 5.200429 37 H 9.088639 8.481682 9.249752 5.693077 6.803278 38 H 11.008775 9.237490 10.896723 7.073185 8.938337 39 H 9.476065 7.437569 9.508727 5.044925 8.090185 40 H 7.150042 6.496105 7.571652 2.796126 5.628848 41 H 3.371672 5.128920 4.093391 3.183355 4.515383 42 H 3.388311 7.799575 4.631024 6.936516 6.026703 43 H 2.134223 7.888154 3.953948 6.557565 4.531532 44 H 2.794356 5.163902 2.704167 3.625316 2.586078 45 H 4.097226 4.597394 3.802840 2.518758 3.093427 46 H 4.291474 7.307743 6.166828 2.638706 3.062680 47 H 4.444622 8.538650 6.761849 3.911815 2.516199 48 H 3.115904 7.775869 5.644761 3.736521 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307192 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750643 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872404 10.181836 7.468415 5.552272 42 H 11.069562 12.229777 13.941309 11.687615 9.578424 43 H 9.649589 11.089911 13.089003 11.590452 9.267728 44 H 5.959299 7.005658 8.971292 8.263990 6.072759 45 H 4.826627 5.466948 7.273194 6.602159 4.538033 46 H 5.805932 6.864301 8.441845 6.355390 4.010023 47 H 5.389052 6.971823 8.869969 7.526415 5.130875 48 H 6.710905 8.106943 9.920525 8.073307 5.681901 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476713 5.957379 4.500023 0.000000 45 H 4.551774 7.167039 6.063529 1.778651 0.000000 46 H 3.526552 6.486309 6.131796 4.755640 4.373538 47 H 4.898590 6.915770 6.024328 4.920833 4.846719 48 H 3.518226 5.189467 4.628744 4.444700 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460628651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000003 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000117 -0.000003611 -0.000001704 2 9 -0.000001072 -0.000001541 -0.000000295 3 9 0.000001572 0.000003773 0.000001273 4 8 0.000000651 0.000000979 0.000000492 5 7 -0.000002920 0.000001243 0.000001312 6 7 -0.000002409 0.000001664 0.000001842 7 7 -0.000003729 0.000002924 0.000002761 8 7 0.000000790 -0.000001230 -0.000000639 9 7 0.000001174 0.000001242 0.000000206 10 6 -0.000003029 0.000002668 0.000001961 11 6 -0.000003010 0.000001061 0.000001406 12 6 -0.000001309 -0.000000359 0.000000269 13 6 -0.000000206 -0.000000048 0.000000227 14 6 0.000001129 -0.000001062 -0.000000882 15 6 0.000002206 -0.000001027 -0.000001206 16 6 0.000000168 -0.000002083 -0.000000980 17 6 0.000000012 -0.000003447 -0.000001497 18 6 0.000000456 -0.000001826 -0.000001253 19 6 0.000001057 0.000000763 -0.000000008 20 6 0.000000481 -0.000001207 -0.000000673 21 6 -0.000000033 -0.000001948 -0.000000973 22 6 0.000000073 -0.000001270 -0.000000695 23 6 0.000000927 -0.000000007 -0.000000103 24 6 0.000001326 0.000000847 -0.000000321 25 6 0.000001462 0.000000021 -0.000000395 26 6 0.000000191 0.000000676 0.000000040 27 6 0.000000877 0.000001884 0.000000704 28 6 0.000000851 0.000002502 0.000000774 29 6 0.000000463 0.000001667 0.000000594 30 6 -0.000000242 0.000000249 0.000000285 31 6 -0.000000415 -0.000000221 -0.000000114 32 1 -0.000003482 0.000003579 0.000002860 33 1 -0.000002971 0.000001214 0.000001517 34 1 0.000000599 0.000000765 0.000000053 35 1 0.000000236 -0.000002063 -0.000001114 36 1 -0.000000142 -0.000004231 -0.000001913 37 1 -0.000000646 -0.000002971 -0.000001202 38 1 -0.000000340 -0.000001851 -0.000000739 39 1 0.000002111 0.000001788 0.000000208 40 1 0.000001775 0.000000641 -0.000000267 41 1 0.000001186 0.000002667 0.000000850 42 1 0.000000530 0.000002082 0.000000834 43 1 -0.000000758 -0.000000390 0.000000084 44 1 -0.000002330 -0.000001096 0.000000153 45 1 -0.000001952 -0.000000705 0.000000295 46 1 0.000002966 -0.000000131 -0.000001003 47 1 0.000002986 -0.000001918 -0.000001843 48 1 0.000002619 -0.000000656 -0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000066 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 2.00D-11 DEPred=-2.59D-11 R=-7.71D-01 Trust test=-7.71D-01 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00043 0.00153 0.00290 0.00339 0.00587 Eigenvalues --- 0.00903 0.00996 0.01159 0.01272 0.01526 Eigenvalues --- 0.01680 0.01796 0.01882 0.01959 0.02101 Eigenvalues --- 0.02112 0.02150 0.02160 0.02191 0.02195 Eigenvalues --- 0.02206 0.02209 0.02214 0.02228 0.02234 Eigenvalues --- 0.02241 0.02268 0.02269 0.02281 0.02338 Eigenvalues --- 0.02423 0.02483 0.02868 0.03367 0.04331 Eigenvalues --- 0.04599 0.05117 0.05248 0.05543 0.05654 Eigenvalues --- 0.05724 0.06054 0.06512 0.06880 0.07086 Eigenvalues --- 0.07714 0.08395 0.08667 0.09239 0.11653 Eigenvalues --- 0.13185 0.15565 0.15917 0.15950 0.15984 Eigenvalues --- 0.15996 0.16000 0.16003 0.16004 0.16006 Eigenvalues --- 0.16029 0.16049 0.16210 0.16578 0.16952 Eigenvalues --- 0.18541 0.18966 0.20747 0.21405 0.22026 Eigenvalues --- 0.22524 0.22887 0.23324 0.23559 0.23669 Eigenvalues --- 0.24567 0.24643 0.24837 0.24914 0.24990 Eigenvalues --- 0.25086 0.25243 0.25674 0.25997 0.27021 Eigenvalues --- 0.28526 0.29405 0.29471 0.30542 0.31461 Eigenvalues --- 0.32130 0.33435 0.34294 0.34509 0.34597 Eigenvalues --- 0.34682 0.34745 0.34953 0.35329 0.35415 Eigenvalues --- 0.35487 0.35516 0.35542 0.35553 0.35576 Eigenvalues --- 0.35650 0.35792 0.36053 0.36121 0.37713 Eigenvalues --- 0.38234 0.39268 0.40350 0.42285 0.42524 Eigenvalues --- 0.43191 0.43586 0.45120 0.45820 0.46399 Eigenvalues --- 0.46654 0.46965 0.47268 0.47398 0.47755 Eigenvalues --- 0.48064 0.48733 0.50286 0.51762 0.51949 Eigenvalues --- 0.53284 0.53654 0.54090 0.56168 0.59920 Eigenvalues --- 0.64746 0.66322 1.28870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.02482586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75763 0.24237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 -0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91094 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 0.00000 -0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 0.00000 2.08147 A51 2.10539 -0.00000 -0.00000 0.00000 0.00000 2.10539 A52 2.09766 0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 0.00000 0.00000 2.08685 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.794535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941666 6.658592 2 9 0 -2.021697 10.798225 2.891784 3 9 0 2.340156 9.548758 -0.065741 4 8 0 1.107778 8.410808 4.429556 5 7 0 1.137127 11.162252 5.060785 6 7 0 2.176250 10.890417 5.875292 7 7 0 2.718761 12.534273 4.423061 8 7 0 -0.480996 7.355513 6.489422 9 7 0 3.709331 4.232339 12.048020 10 6 0 3.097582 11.737412 5.457416 11 6 0 1.479990 12.138108 4.199629 12 6 0 -0.086315 10.389864 5.134537 13 6 0 -0.045582 9.171309 4.177168 14 6 0 -1.328655 8.303234 4.362004 15 6 0 -1.298326 7.074214 3.443596 16 6 0 -1.460456 7.856826 5.794844 17 6 0 -2.194794 7.253652 8.031960 18 6 0 -0.875203 7.013569 7.768235 19 6 0 2.936695 4.705277 11.327134 20 6 0 0.108123 6.427771 8.697543 21 6 0 -0.141866 6.379972 10.075015 22 6 0 0.780141 5.813319 10.940733 23 6 0 1.975532 5.291979 10.432136 24 6 0 2.241573 5.342712 9.059772 25 6 0 1.310155 5.908439 8.201741 26 6 0 0.055293 9.666601 2.739413 27 6 0 1.169646 9.361770 1.958931 28 6 0 1.256984 9.855265 0.666162 29 6 0 0.273914 10.652388 0.102190 30 6 0 -0.842609 10.962904 0.872029 31 6 0 -0.929582 10.468182 2.162360 32 1 0 4.074032 11.786688 5.917622 33 1 0 0.802440 12.521183 3.448692 34 1 0 0.991276 7.991006 5.300419 35 1 0 -2.195761 8.921224 4.114657 36 1 0 -2.751490 7.047830 8.933997 37 1 0 -1.055124 6.803930 10.478665 38 1 0 0.585978 5.779352 12.006706 39 1 0 3.170534 4.938135 8.674150 40 1 0 1.505548 5.945714 7.136342 41 1 0 1.963371 8.748348 2.365251 42 1 0 0.385678 11.017535 -0.911555 43 1 0 -1.644743 11.582289 0.488378 44 1 0 -0.932468 11.037362 4.898131 45 1 0 -0.174718 10.048374 6.167508 46 1 0 -0.407996 6.477760 3.652723 47 1 0 -2.184024 6.456666 3.607623 48 1 0 -1.277969 7.380594 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820227 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664645 4.225887 4.798060 0.000000 5 N 5.452997 3.849058 5.507441 2.823076 0.000000 6 N 5.976562 5.150979 6.092846 3.062718 1.347996 7 N 7.640067 5.275473 5.404255 4.426993 2.188767 8 N 2.555761 5.212391 7.465881 2.807293 4.376138 9 N 9.344697 12.640893 13.299705 9.070207 10.171597 10 C 7.251182 5.802720 5.989087 4.010250 2.081228 11 C 6.587539 3.970838 5.063398 3.752889 1.345897 12 C 4.073207 2.990385 5.799837 2.416510 1.448734 13 C 4.022448 2.864280 4.882262 1.404386 2.478596 14 C 2.841782 2.977723 5.883573 2.439742 3.839578 15 C 3.722821 3.833538 5.628265 2.923686 5.025812 16 C 1.735085 4.170680 7.187054 2.960867 4.267566 17 C 1.717396 6.246228 9.560651 5.022281 5.933527 18 C 2.539891 6.278364 8.839508 4.126896 5.347086 19 C 8.189898 11.526700 12.394062 8.040677 9.175953 20 C 3.985000 7.572571 9.566487 4.811181 6.058067 21 C 4.697757 8.640227 10.910388 6.128385 7.046171 22 C 6.072624 9.873457 11.727302 7.017814 7.956903 23 C 6.756355 10.156450 11.333955 6.819901 8.000902 24 C 6.293369 9.272656 10.048658 5.669003 7.146939 25 C 4.977359 7.950276 9.091979 4.531246 6.123569 26 C 5.238769 2.370164 3.619858 2.354002 2.965823 27 C 6.417261 3.621917 2.346136 2.648046 3.586682 28 C 7.574845 4.073366 1.342718 4.033839 4.586425 29 C 7.798155 3.615651 2.348522 4.944300 5.058929 30 C 6.863506 2.344520 3.606829 4.793037 4.637323 31 C 5.543795 1.354142 4.062138 3.677472 3.626829 32 H 8.053030 6.876821 6.619312 4.733875 3.122420 33 H 6.741887 3.354770 4.852949 4.236805 2.134843 34 H 4.181193 4.770745 5.748195 0.973760 3.183630 35 H 2.831890 2.246964 6.200328 3.357537 4.126197 36 H 2.453792 7.148874 10.638364 6.086185 6.859416 37 H 4.418926 8.628407 11.412559 6.622078 7.290704 38 H 6.772908 10.727108 12.768302 8.038036 8.804839 39 H 7.120560 9.733225 9.916303 5.859266 7.478689 40 H 4.917201 7.348782 8.096203 3.682608 5.626361 41 H 6.584178 4.512206 2.586957 2.259939 3.711538 42 H 8.830680 4.506544 2.587024 5.986980 6.021168 43 H 7.284446 2.556015 4.507961 5.759127 5.368625 44 H 4.099403 2.295438 6.129114 3.358713 2.079730 45 H 3.528909 3.834576 6.740000 2.710516 2.046093 46 H 4.207811 4.674342 5.550706 2.576376 5.129767 47 H 3.481414 4.403170 6.597185 3.915381 5.940056 48 H 4.618345 3.532675 4.883506 3.300183 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464712 6.428673 0.000000 9 N 9.207763 11.315623 7.629618 0.000000 10 C 1.319421 1.359553 5.750851 10.006818 0.000000 11 C 2.202126 1.319630 5.653479 11.360827 2.087868 12 C 2.432791 3.601824 3.346457 10.005912 3.472367 13 C 3.282605 4.360227 2.972073 10.022130 4.254809 14 C 4.611715 5.855509 2.478428 10.051285 5.708334 15 C 5.705193 6.848984 3.166104 10.353212 6.717507 16 C 4.736537 6.420760 1.301190 8.886271 5.995708 17 C 6.081390 8.065491 2.308009 7.753435 7.398758 18 C 5.284369 7.388162 1.381191 6.860739 6.590720 19 C 8.279905 10.440637 6.489055 1.157718 9.161353 20 C 5.670755 7.897847 2.466489 5.386494 6.901273 21 C 6.584485 8.831941 3.731376 4.830817 7.779357 22 C 7.306486 9.560832 4.876782 3.507953 8.398343 23 C 7.221331 9.439925 5.083079 2.596147 8.218907 24 C 6.397047 8.570025 4.250935 3.509540 7.389310 25 C 5.566201 7.756563 2.869545 4.833137 6.686041 26 C 3.978684 4.260549 4.437488 11.381272 4.575076 27 C 4.322950 4.305399 5.222550 11.599602 4.647581 28 C 5.389956 4.840265 6.571125 12.929733 5.466846 29 C 6.083111 5.309302 7.227447 13.990066 6.150514 30 C 5.843920 5.269002 6.685740 13.817504 6.095141 31 C 4.859047 4.763393 5.349149 12.575035 5.355968 32 H 2.099207 2.151594 6.380482 9.735655 1.080589 33 H 3.230347 2.149850 6.130040 12.292412 3.149119 34 H 3.184529 4.939153 1.996287 8.188132 4.300783 35 H 5.108036 6.107516 3.321351 10.945044 6.144379 36 H 6.957282 8.965113 3.350487 7.704955 8.263802 37 H 6.952136 9.151468 4.067914 5.637019 8.172952 38 H 8.139176 10.377350 5.836364 3.485726 9.203250 39 H 6.652208 8.716488 4.893918 3.488760 7.522158 40 H 5.146860 7.227924 2.520396 5.649503 6.236756 41 H 4.117543 4.374748 4.992364 10.825835 4.447744 42 H 7.020228 6.016801 8.302770 15.001204 6.959629 43 H 6.640596 5.952156 7.431855 14.707589 6.870593 44 H 3.261989 3.974659 4.036340 10.907591 4.128459 45 H 2.514255 4.194641 2.729273 9.137424 3.750337 46 H 5.575812 6.859400 2.970292 9.616407 6.573426 47 H 6.619099 7.851086 3.465977 10.531836 7.694373 48 H 6.029977 6.829784 4.171017 11.311900 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214479 4.761993 4.812062 3.914128 4.678562 18 C 6.674038 4.354088 4.270817 3.670323 4.345713 19 C 10.400495 8.933162 8.942116 8.924772 9.257292 20 C 7.397378 5.332073 5.290030 4.937468 5.477221 21 C 8.384909 6.363225 6.525751 6.143769 6.767207 22 C 9.270125 7.443616 7.596297 7.343458 7.881430 23 C 9.271418 7.635719 7.632740 7.538687 7.920492 24 C 8.389184 6.804430 6.612794 6.601533 6.860788 25 C 7.406384 5.607231 5.355514 5.238506 5.550059 26 C 3.204738 2.505950 1.524018 2.531182 3.008094 27 C 3.581214 3.566355 2.536460 3.624468 3.678047 28 C 4.212659 4.696448 3.806788 4.770071 4.688069 29 C 4.522277 5.052049 4.347541 5.121793 5.142009 30 C 4.224748 4.366844 3.843046 4.414748 4.684286 31 C 3.570036 3.090480 2.553974 3.112023 3.646444 32 H 3.131142 4.457895 5.180793 6.613882 7.562437 33 H 1.081539 2.859105 3.531498 4.813190 5.838041 34 H 4.318453 2.635003 1.931291 2.521942 3.087163 35 H 4.885356 2.765289 2.165576 1.093144 2.160361 36 H 8.138218 5.719113 5.870138 4.950113 5.679515 37 H 8.620125 6.508242 6.806800 6.303671 7.044458 38 H 10.108585 8.302741 8.556045 8.275099 8.863076 39 H 8.644009 7.270301 6.963190 7.082457 7.203627 40 H 6.853516 5.127545 4.644047 4.613844 4.771960 41 H 3.884466 3.816377 2.738216 3.875898 3.821547 42 H 5.345784 6.096883 5.430436 6.173880 6.111709 43 H 4.883264 5.043547 4.687996 5.084987 5.401487 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763499 4.186624 46 H 5.991923 4.195690 2.767958 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774321 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790350 24 C 5.539453 4.938567 3.764853 2.455698 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761377 10.327932 6.781750 27 C 4.888407 7.255708 6.591166 10.609836 7.425906 28 C 6.138535 8.540383 7.941089 11.958267 8.807422 29 C 6.574915 8.973694 8.563278 12.979133 9.578881 30 C 5.853508 8.176280 7.947073 12.757361 9.094503 31 C 4.505102 6.810739 6.585070 11.495750 7.753088 32 H 6.788921 8.019790 7.120559 8.983471 7.223184 33 H 5.690462 7.598464 7.197691 11.301031 8.072310 34 H 2.504686 4.260992 3.244880 7.134561 3.842410 35 H 2.120529 4.257471 4.328008 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817786 2.736323 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185082 5.878842 4.636388 2.673430 3.405573 40 H 3.774804 4.025589 2.684693 4.598870 2.150006 41 H 4.927424 7.185822 6.345013 9.879733 6.994637 42 H 7.640293 10.040524 9.641594 14.004921 10.652593 43 H 6.486264 8.714659 8.629120 13.629435 9.850481 44 H 3.346442 5.072555 4.942842 9.818239 6.063554 45 H 2.568051 3.920123 3.501864 8.053032 4.426041 46 H 2.756479 4.792950 4.176460 8.557175 5.071399 47 H 2.695911 4.495560 4.397028 9.427618 5.582299 48 H 3.437556 5.712117 5.400467 10.232197 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040638 9.090371 9.055530 7.963841 6.747999 27 C 8.745399 9.665194 9.434397 8.229447 7.135679 28 C 10.127238 11.051313 10.803432 9.580461 8.506775 29 C 10.857423 11.880524 11.761686 10.597292 9.443600 30 C 10.304816 11.424987 11.467211 10.398935 9.160059 31 C 8.941144 10.082198 10.179487 9.159746 7.891882 32 H 8.018123 8.471275 8.183263 7.399719 6.885494 33 H 9.083741 10.056173 10.119587 9.224195 8.159513 34 H 5.164901 6.049796 5.881158 4.765441 3.585588 35 H 6.797228 8.069100 8.395334 7.546511 6.170298 36 H 2.925421 4.245400 5.260434 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140750 8.776175 7.516139 6.523526 42 H 11.936918 12.950529 12.805817 11.622191 10.488551 43 H 11.010283 12.182479 12.310674 11.291791 10.020977 44 H 7.008313 8.169253 8.490648 7.734522 6.499927 45 H 5.359744 6.452218 6.740469 6.028839 4.845825 46 H 6.428547 7.414056 7.283386 6.127375 4.895890 47 H 6.782584 7.935658 8.076656 7.110044 5.797911 48 H 7.827486 8.928386 8.918398 7.807363 6.525339 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544912 5.476032 6.264503 7.038947 7.092954 33 H 3.034789 3.512281 3.880232 3.869212 3.431270 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741191 4.020845 4.968500 5.019573 4.063756 36 H 7.287583 8.329536 9.607635 10.007333 9.163348 37 H 8.326100 9.169406 10.532886 11.146667 10.470419 38 H 10.063551 10.683266 12.069434 12.867065 12.364913 39 H 8.202696 8.286511 9.589980 10.701476 10.643131 40 H 5.939800 6.211913 7.563703 8.552719 8.362275 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471114 5.687870 6.111807 5.415213 46 H 3.349250 3.698027 4.806167 5.522572 5.295060 47 H 4.008992 4.733384 5.660672 5.994465 5.439581 48 H 2.668671 3.179044 3.942081 4.286195 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978148 4.163942 0.000000 34 H 4.435483 4.928644 4.897659 0.000000 35 H 2.794235 7.125438 4.732063 3.525414 0.000000 36 H 7.802129 8.839856 8.525057 5.301016 5.200431 37 H 9.088642 8.481700 9.249760 5.693077 6.803277 38 H 11.008778 9.237508 10.896731 7.073186 8.938337 39 H 9.476064 7.437570 9.508728 5.044923 8.090185 40 H 7.150040 6.496104 7.571653 2.796124 5.628848 41 H 3.371672 5.128912 4.093396 3.183354 4.515383 42 H 3.388312 7.799565 4.631026 6.936516 6.026704 43 H 2.134223 7.888146 3.953945 6.557564 4.531533 44 H 2.794354 5.163904 2.704165 3.625316 2.586074 45 H 4.097227 4.597397 3.802839 2.518760 3.093425 46 H 4.291468 7.307740 6.166826 2.638707 3.062679 47 H 4.444623 8.538648 6.761849 3.911814 2.516202 48 H 3.115902 7.775868 5.644761 3.736525 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291956 4.959199 4.300407 0.000000 40 H 4.750641 4.297056 4.959206 2.480373 0.000000 41 H 8.262572 8.872404 10.181836 7.468411 5.552267 42 H 11.069566 12.229779 13.941311 11.687612 9.578420 43 H 9.649595 11.089914 13.089005 11.590450 9.267726 44 H 5.959314 7.005666 8.971298 8.263990 6.072758 45 H 4.826643 5.466956 7.273200 6.602160 4.538034 46 H 5.805928 6.864302 8.441847 6.355395 4.010028 47 H 5.389040 6.971816 8.869964 7.526416 5.130875 48 H 6.710899 8.106942 9.920525 8.073312 5.681905 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957378 4.500022 0.000000 45 H 4.551774 7.167039 6.063529 1.778651 0.000000 46 H 3.526547 6.486302 6.131789 4.755637 4.373539 47 H 4.898590 6.915770 6.024328 4.920831 4.846720 48 H 3.518230 5.189465 4.628740 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458564405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2034 997. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 -0.000003642 -0.000001691 2 9 -0.000001030 -0.000001593 -0.000000337 3 9 0.000001574 0.000003780 0.000001302 4 8 0.000000572 0.000001006 0.000000525 5 7 -0.000002504 0.000001172 0.000001112 6 7 -0.000002585 0.000001503 0.000001914 7 7 -0.000003833 0.000002940 0.000002475 8 7 0.000000836 -0.000001330 -0.000000744 9 7 0.000001320 0.000001183 0.000000335 10 6 -0.000003186 0.000002738 0.000002123 11 6 -0.000002745 0.000001410 0.000001440 12 6 -0.000001614 -0.000000168 0.000000423 13 6 0.000000066 -0.000000184 0.000000127 14 6 0.000000695 -0.000001196 -0.000000930 15 6 0.000002326 -0.000001050 -0.000001312 16 6 0.000000413 -0.000001868 -0.000001026 17 6 0.000000090 -0.000003260 -0.000001507 18 6 0.000000449 -0.000001923 -0.000001230 19 6 0.000000872 0.000000847 -0.000000155 20 6 0.000000450 -0.000001227 -0.000000768 21 6 -0.000000079 -0.000001917 -0.000000838 22 6 -0.000000073 -0.000001213 -0.000000509 23 6 0.000000991 -0.000000017 -0.000000181 24 6 0.000001522 0.000000753 -0.000000386 25 6 0.000001446 0.000000046 -0.000000430 26 6 0.000000107 0.000000717 0.000000152 27 6 0.000000759 0.000001986 0.000000669 28 6 0.000001046 0.000002438 0.000000728 29 6 0.000000282 0.000001682 0.000000743 30 6 -0.000000271 0.000000305 0.000000174 31 6 -0.000000343 -0.000000308 -0.000000021 32 1 -0.000003521 0.000003571 0.000002867 33 1 -0.000002990 0.000001095 0.000001598 34 1 0.000000624 0.000000769 0.000000058 35 1 0.000000264 -0.000002158 -0.000001072 36 1 -0.000000171 -0.000004178 -0.000001886 37 1 -0.000000610 -0.000003008 -0.000001190 38 1 -0.000000364 -0.000001831 -0.000000742 39 1 0.000002109 0.000001783 0.000000171 40 1 0.000001799 0.000000611 -0.000000230 41 1 0.000001215 0.000002617 0.000000843 42 1 0.000000536 0.000002099 0.000000799 43 1 -0.000000723 -0.000000384 0.000000061 44 1 -0.000002228 -0.000001154 0.000000286 45 1 -0.000001967 -0.000000759 0.000000237 46 1 0.000002927 -0.000000176 -0.000000986 47 1 0.000002998 -0.000001878 -0.000001851 48 1 0.000002589 -0.000000631 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004178 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000084 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= -7.28D-12 DEPred=-1.79D-12 R= 4.05D+00 Trust test= 4.05D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00175 0.00181 0.00324 0.00563 Eigenvalues --- 0.00849 0.00997 0.01220 0.01282 0.01627 Eigenvalues --- 0.01692 0.01796 0.01872 0.02075 0.02099 Eigenvalues --- 0.02150 0.02159 0.02177 0.02190 0.02201 Eigenvalues --- 0.02206 0.02210 0.02222 0.02231 0.02236 Eigenvalues --- 0.02258 0.02267 0.02279 0.02283 0.02382 Eigenvalues --- 0.02413 0.02489 0.02961 0.03648 0.04539 Eigenvalues --- 0.04747 0.05186 0.05403 0.05540 0.05661 Eigenvalues --- 0.05825 0.06039 0.06430 0.06912 0.07657 Eigenvalues --- 0.07879 0.08353 0.08671 0.09467 0.12538 Eigenvalues --- 0.14682 0.15553 0.15894 0.15923 0.15979 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16023 0.16055 0.16072 0.16953 0.17269 Eigenvalues --- 0.18537 0.18983 0.20415 0.21785 0.22026 Eigenvalues --- 0.22771 0.22874 0.23415 0.23568 0.24007 Eigenvalues --- 0.24252 0.24613 0.24791 0.24881 0.24953 Eigenvalues --- 0.25089 0.25256 0.25558 0.26009 0.26340 Eigenvalues --- 0.28684 0.29040 0.29467 0.29856 0.30640 Eigenvalues --- 0.32367 0.33170 0.34300 0.34531 0.34625 Eigenvalues --- 0.34700 0.34808 0.34952 0.35329 0.35433 Eigenvalues --- 0.35492 0.35528 0.35542 0.35564 0.35581 Eigenvalues --- 0.35662 0.35795 0.35998 0.36094 0.38177 Eigenvalues --- 0.38315 0.39656 0.40349 0.42421 0.42547 Eigenvalues --- 0.43329 0.43559 0.45802 0.45819 0.46476 Eigenvalues --- 0.46859 0.47120 0.47346 0.47393 0.47802 Eigenvalues --- 0.48069 0.48524 0.50268 0.52152 0.52359 Eigenvalues --- 0.53436 0.53959 0.54317 0.56195 0.59998 Eigenvalues --- 0.64686 0.66474 1.29876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.05804304D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.87319845D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009400 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 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54735 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -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 0.000566 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-5.562994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962838 7.941744 6.658603 2 9 0 -2.021716 10.798177 2.891766 3 9 0 2.340188 9.548824 -0.065731 4 8 0 1.107797 8.410831 4.429562 5 7 0 1.137073 11.162274 5.060809 6 7 0 2.176193 10.890429 5.875319 7 7 0 2.718700 12.534319 4.423120 8 7 0 -0.480988 7.355476 6.489400 9 7 0 3.709304 4.232261 12.047997 10 6 0 3.097519 11.737439 5.457462 11 6 0 1.479937 12.138141 4.199667 12 6 0 -0.086354 10.389860 5.134526 13 6 0 -0.045578 9.171306 4.177159 14 6 0 -1.328632 8.303201 4.361984 15 6 0 -1.298256 7.074168 3.443595 16 6 0 -1.460440 7.856814 5.794829 17 6 0 -2.194758 7.253746 8.031980 18 6 0 -0.875184 7.013590 7.768232 19 6 0 2.936676 4.705214 11.327114 20 6 0 0.108131 6.427773 8.697537 21 6 0 -0.141790 6.380111 10.075025 22 6 0 0.780209 5.813436 10.940740 23 6 0 1.975520 5.291938 10.432121 24 6 0 2.241494 5.342535 9.059738 25 6 0 1.310087 5.908284 8.201712 26 6 0 0.055299 9.666601 2.739405 27 6 0 1.169666 9.361800 1.958931 28 6 0 1.257001 9.855301 0.666164 29 6 0 0.273916 10.652402 0.102187 30 6 0 -0.842621 10.962887 0.872018 31 6 0 -0.929591 10.468159 2.162347 32 1 0 4.073964 11.786718 5.917679 33 1 0 0.802390 12.521231 3.448735 34 1 0 0.991295 7.991021 5.300421 35 1 0 -2.195750 8.921165 4.114614 36 1 0 -2.751440 7.047974 8.934037 37 1 0 -1.054983 6.804196 10.478687 38 1 0 0.586101 5.779576 12.006726 39 1 0 3.170396 4.937835 8.674101 40 1 0 1.505424 5.945458 7.136299 41 1 0 1.963403 8.748396 2.365256 42 1 0 0.385680 11.017555 -0.911556 43 1 0 -1.644766 11.582256 0.488365 44 1 0 -0.932513 11.037342 4.898096 45 1 0 -0.174783 10.048370 6.167495 46 1 0 -0.407917 6.477736 3.652751 47 1 0 -2.183945 6.456604 3.607612 48 1 0 -1.277880 7.380533 2.395325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820164 0.000000 3 F 8.713291 5.416076 0.000000 4 O 4.664626 4.225884 4.798070 0.000000 5 N 5.452891 3.849060 5.507460 2.823077 0.000000 6 N 5.976447 5.150975 6.092854 3.062693 1.347997 7 N 7.639961 5.275489 5.404279 4.426986 2.188767 8 N 2.555762 5.212390 7.465892 2.807302 4.376151 9 N 9.344694 12.640902 13.299726 9.070217 10.171639 10 C 7.251066 5.802722 5.989094 4.010224 2.081225 11 C 6.587440 3.970854 5.063420 3.752890 1.345897 12 C 4.073112 2.990372 5.799838 2.416512 1.448734 13 C 4.022411 2.864274 4.882265 1.404387 2.478599 14 C 2.841785 2.977719 5.883576 2.439741 3.839577 15 C 3.722875 3.833556 5.628282 2.923677 5.025814 16 C 1.735084 4.170662 7.187060 2.960867 4.267543 17 C 1.717397 6.246178 9.560650 5.022263 5.933426 18 C 2.539890 6.278340 8.839513 4.126889 5.347045 19 C 8.189894 11.526705 12.394081 8.040684 9.175988 20 C 3.984998 7.572560 9.566499 4.811181 6.058054 21 C 4.697759 8.640176 10.910356 6.128339 7.046058 22 C 6.072626 9.873419 11.727278 7.017778 7.956821 23 C 6.756351 10.156452 11.333973 6.819908 8.000926 24 C 6.293362 9.272695 10.048720 5.669059 7.147065 25 C 4.977351 7.950314 9.092043 4.531310 6.123693 26 C 5.238740 2.370163 3.619858 2.354006 2.965837 27 C 6.417247 3.621917 2.346136 2.648054 3.586699 28 C 7.574830 4.073365 1.342718 4.033847 4.586443 29 C 7.798130 3.615651 2.348522 4.944307 5.058946 30 C 6.863468 2.344521 3.606829 4.793041 4.637338 31 C 5.543752 1.354142 4.062138 3.677474 3.626841 32 H 8.052911 6.876822 6.619316 4.733841 3.122417 33 H 6.741802 3.354803 4.852988 4.236825 2.134844 34 H 4.181179 4.770742 5.748203 0.973760 3.183631 35 H 2.831885 2.246958 6.200320 3.357537 4.126204 36 H 2.453796 7.148815 10.638362 6.086163 6.859292 37 H 4.418933 8.628316 11.412489 6.621994 7.290498 38 H 6.772913 10.727048 12.768252 8.037977 8.804702 39 H 7.120551 9.733295 9.916406 5.859362 7.478898 40 H 4.917185 7.348854 8.096314 3.682743 5.626590 41 H 6.584176 4.512205 2.586957 2.259950 3.711554 42 H 8.830657 4.506545 2.587024 5.986987 6.021186 43 H 7.284400 2.556014 4.507962 5.759130 5.368636 44 H 4.099308 2.295413 6.129097 3.358713 2.079729 45 H 3.528783 3.834550 6.740010 2.710527 2.046094 46 H 4.207860 4.674362 5.550745 2.576370 5.129767 47 H 3.481503 4.403181 6.597199 3.915376 5.940056 48 H 4.618396 3.532710 4.883512 3.300165 5.219039 6 7 8 9 10 6 N 0.000000 7 N 2.259550 0.000000 8 N 4.464706 6.428680 0.000000 9 N 9.207801 11.315662 7.629614 0.000000 10 C 1.319421 1.359553 5.750844 10.006854 0.000000 11 C 2.202128 1.319630 5.653494 11.360867 2.087865 12 C 2.432789 3.601823 3.346477 10.005954 3.472363 13 C 3.282590 4.360228 2.972083 10.022145 4.254795 14 C 4.611695 5.855509 2.478424 10.051276 5.708316 15 C 5.705166 6.848989 3.166068 10.353155 6.717484 16 C 4.736497 6.420736 1.301191 8.886267 5.995670 17 C 6.081272 8.065382 2.308010 7.753432 7.398638 18 C 5.284307 7.388113 1.381191 6.860737 6.590659 19 C 8.279933 10.440667 6.489051 1.157718 9.161380 20 C 5.670723 7.897824 2.466488 5.386492 6.901238 21 C 6.584341 8.831800 3.731366 4.830818 7.779201 22 C 7.306376 9.560721 4.876774 3.507953 8.398219 23 C 7.221345 9.439941 5.083076 2.596147 8.218917 24 C 6.397181 8.570163 4.250938 3.509539 7.389450 25 C 5.566329 7.756693 2.869551 4.833136 6.686171 26 C 3.978681 4.260564 4.437496 11.381287 4.575075 27 C 4.322950 4.305416 5.222561 11.599620 4.647580 28 C 5.389962 4.840291 6.571134 12.929752 5.466853 29 C 6.083121 5.309336 7.227454 13.990085 6.150529 30 C 5.843929 5.269035 6.685744 13.817519 6.095156 31 C 4.859050 4.763417 5.349152 12.575049 5.355975 32 H 2.099205 2.151593 6.380467 9.735687 1.080589 33 H 3.230350 2.149847 6.130068 12.292456 3.149116 34 H 3.184502 4.939143 1.996298 8.188140 4.300754 35 H 5.108030 6.107526 3.321356 10.945047 6.144375 36 H 6.957139 8.964975 3.350487 7.704946 8.263654 37 H 6.951892 9.151223 4.067898 5.637021 8.172690 38 H 8.139003 10.377167 5.836354 3.485726 9.203055 39 H 6.652443 8.716732 4.893925 3.488758 7.522413 40 H 5.147111 7.228172 2.520409 5.649505 6.237012 41 H 4.117539 4.374756 4.992378 10.825854 4.447734 42 H 7.020240 6.016837 8.302776 15.001223 6.959647 43 H 6.640604 5.952190 7.431855 14.707603 6.870610 44 H 3.261994 3.974658 4.036368 10.907643 4.128461 45 H 2.514263 4.194643 2.729298 9.137481 3.750341 46 H 5.575777 6.859402 2.970243 9.616331 6.573397 47 H 6.619071 7.851089 3.465940 10.531770 7.694350 48 H 6.029954 6.829796 4.170985 11.311839 6.892274 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336138 1.550190 0.000000 14 C 4.756172 2.548377 1.560126 0.000000 15 C 5.825275 3.914303 2.550550 1.534563 0.000000 16 C 5.433242 2.956423 2.519242 1.506546 2.483373 17 C 7.214383 4.761913 4.812032 3.914129 4.678594 18 C 6.674000 4.354062 4.270806 3.670319 4.345704 19 C 10.400528 8.933199 8.942129 8.924763 9.257238 20 C 7.397364 5.332074 5.290030 4.937464 5.477194 21 C 8.384792 6.363151 6.525706 6.143754 6.767199 22 C 9.270036 7.443568 7.596265 7.343444 7.881411 23 C 9.271439 7.635748 7.632750 7.538680 7.920445 24 C 8.389310 6.804532 6.612848 6.601533 6.860717 25 C 7.406506 5.607335 5.355573 5.238509 5.549992 26 C 3.204758 2.505949 1.524018 2.531183 3.008106 27 C 3.581234 3.566356 2.536462 3.624470 3.678060 28 C 4.212684 4.696447 3.806789 4.770072 4.688086 29 C 4.522306 5.052045 4.347542 5.121794 5.142031 30 C 4.224777 4.366838 3.843045 4.414747 4.684308 31 C 3.570062 3.090474 2.553972 3.112021 3.646462 32 H 3.131140 4.457890 5.180774 6.613858 7.562404 33 H 1.081539 2.859108 3.531522 4.813216 5.838084 34 H 4.318453 2.635010 1.931294 2.521941 3.087145 35 H 4.885371 2.765292 2.165576 1.093144 2.160360 36 H 8.138096 5.719018 5.870104 4.950117 5.679559 37 H 8.619912 6.508094 6.806715 6.303647 7.044472 38 H 10.108435 8.302653 8.555990 8.275082 8.863068 39 H 8.644224 7.270460 6.963278 7.082464 7.203538 40 H 6.853743 5.127725 4.644159 4.613854 4.771862 41 H 3.884479 3.816382 2.738221 3.875902 3.821554 42 H 5.345813 6.096879 5.430437 6.173881 6.111733 43 H 4.883292 5.043538 4.687994 5.084984 5.401510 44 H 2.742167 1.091384 2.188263 2.814223 4.237462 45 H 3.313244 1.091540 2.178847 2.763486 4.186610 46 H 5.991936 4.195686 2.767962 2.164036 1.091870 47 H 6.786341 4.711885 3.502371 2.170382 1.092123 48 H 5.787577 4.240166 2.810759 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737789 6.609427 5.703027 0.000000 20 C 3.595593 2.535448 1.474348 4.228776 0.000000 21 C 4.715884 3.025218 2.502091 3.721553 1.400787 22 C 5.972964 4.402931 3.774322 2.455156 2.420962 23 C 6.315765 5.196209 4.264611 1.438429 2.790348 24 C 5.539454 4.938557 3.764850 2.455697 2.420778 25 C 4.155199 3.758060 2.486970 3.723077 1.400146 26 C 3.861142 6.236664 5.761369 10.327944 6.781751 27 C 4.888410 7.255699 6.591166 10.609852 7.425913 28 C 6.138537 8.540373 7.941089 11.958283 8.807429 29 C 6.574913 8.973675 8.563272 12.979149 9.578884 30 C 5.853499 8.176249 7.947060 12.757373 9.094500 31 C 4.505092 6.810704 6.585055 11.495760 7.753083 32 H 6.788878 8.019662 7.120489 8.983491 7.223139 33 H 5.690461 7.598383 7.197667 11.301069 8.072308 34 H 2.504688 4.260977 3.244874 7.134568 3.842411 35 H 2.120530 4.257470 4.328009 9.804906 5.703338 36 H 3.489345 1.079789 2.209212 6.600757 2.935597 37 H 4.817772 2.736340 2.724471 4.588997 2.160330 38 H 6.862282 5.070006 4.650052 2.672327 3.405781 39 H 6.185086 5.878830 4.636386 2.673428 3.405573 40 H 3.774808 4.025569 2.684687 4.598871 2.150005 41 H 4.927433 7.185823 6.345020 9.879751 6.994649 42 H 7.640291 10.040506 9.641589 14.004937 10.652597 43 H 6.486251 8.714621 8.629103 13.629446 9.850475 44 H 3.346430 5.072484 4.942828 9.818286 6.063566 45 H 2.568017 3.920016 3.501829 8.053083 4.426046 46 H 2.756476 4.792978 4.176441 8.557101 5.071358 47 H 2.695917 4.495619 4.397027 9.427557 5.582274 48 H 3.437558 5.712147 5.400457 10.232139 6.522780 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040596 9.090339 9.055540 7.963894 6.748054 27 C 8.745362 9.665167 9.434411 8.229505 7.135741 28 C 10.127202 11.051285 10.803446 9.580520 8.506835 29 C 10.857383 11.880494 11.761699 10.597347 9.443654 30 C 10.304772 11.424954 11.467220 10.398984 9.160107 31 C 8.941098 10.082164 10.179494 9.159793 7.891929 32 H 8.017949 8.471131 8.183265 7.399863 6.885624 33 H 9.083642 10.056100 10.119614 9.224319 8.159634 34 H 5.164858 6.049763 5.881164 4.765495 3.585654 35 H 6.797220 8.069096 8.395337 7.546521 6.170309 36 H 2.925434 4.245407 5.260425 5.277662 4.281494 37 H 1.084764 2.136124 3.387188 3.875130 3.403062 38 H 2.149869 1.084044 2.155843 3.408236 3.875417 39 H 3.874703 3.408420 2.154937 1.084139 2.150738 40 H 3.396814 3.875195 3.392716 2.145911 1.083809 41 H 8.335535 9.140726 8.776193 7.516203 6.523594 42 H 11.936879 12.950499 12.805830 11.622246 10.488605 43 H 11.010236 12.182443 12.310680 11.291836 10.021020 44 H 7.008255 8.169220 8.490687 7.734625 6.500029 45 H 5.359664 6.452173 6.740510 6.028959 4.845946 46 H 6.428526 7.414022 7.283319 6.127280 4.895800 47 H 6.782601 7.935656 8.076603 7.109946 5.797816 48 H 7.827473 8.928361 8.918348 7.807293 6.525275 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432184 1.385603 0.000000 30 C 2.444125 2.791802 2.382757 1.391293 0.000000 31 C 1.394812 2.381657 2.719438 2.393039 1.384654 32 H 5.544907 5.476026 6.264508 7.038962 7.092968 33 H 3.034832 3.512323 3.880277 3.869262 3.431321 34 H 3.200384 3.616131 5.002247 5.883810 5.639679 35 H 2.741185 4.020839 4.968490 5.019562 4.063744 36 H 7.287555 8.329524 9.607622 10.007310 9.163312 37 H 8.326019 9.169332 10.532811 11.146588 10.470334 38 H 10.063496 10.683214 12.069382 12.867010 12.364856 39 H 8.202784 8.286609 9.590078 10.701568 10.643216 40 H 5.939903 6.212026 7.563810 8.552816 8.362363 41 H 2.150337 1.082305 2.147360 3.406037 3.873951 42 H 3.906884 3.405269 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166819 1.083626 44 H 2.741287 3.983125 4.909220 4.960282 4.027769 45 H 3.456948 4.471122 5.687875 6.111804 5.415203 46 H 3.349273 3.698056 4.806204 5.522611 5.295094 47 H 4.008999 4.733393 5.660685 5.994481 5.439596 48 H 2.668682 3.179047 3.942092 4.286220 3.917036 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978197 4.163939 0.000000 34 H 4.435485 4.928607 4.897676 0.000000 35 H 2.794225 7.125430 4.732094 3.525417 0.000000 36 H 7.802089 8.839697 8.524951 5.300997 5.200431 37 H 9.088557 8.481416 9.249571 5.693000 6.803259 38 H 11.008721 9.237285 10.896601 7.073132 8.938328 39 H 9.476144 7.437842 9.508932 5.045011 8.090201 40 H 7.150127 6.496365 7.571868 2.796267 5.628863 41 H 3.371672 5.128896 4.093429 3.183364 4.515380 42 H 3.388312 7.799583 4.631071 6.936522 6.026692 43 H 2.134222 7.888164 3.953990 6.557566 4.531519 44 H 2.794334 5.163906 2.704157 3.625324 2.586082 45 H 4.097215 4.597402 3.802837 2.518777 3.093416 46 H 4.291494 7.307698 6.166871 2.638682 3.062680 47 H 4.444633 8.538615 6.761888 3.911801 2.516197 48 H 3.115930 7.775840 5.644818 3.736501 2.484348 36 37 38 39 40 36 H 0.000000 37 H 2.307236 0.000000 38 H 4.710566 2.465341 0.000000 39 H 6.291931 4.959200 4.300407 0.000000 40 H 4.750610 4.297054 4.959207 2.480377 0.000000 41 H 8.262571 8.872336 10.181788 7.468516 5.552392 42 H 11.069544 12.229700 13.941256 11.687705 9.578516 43 H 9.649550 11.089826 13.088946 11.590530 9.267805 44 H 5.959226 7.005535 8.971227 8.264143 6.072922 45 H 4.826520 5.466790 7.273112 6.602337 4.538234 46 H 5.805967 6.864304 8.441824 6.355279 4.009900 47 H 5.389117 6.971876 8.869986 7.526283 5.130725 48 H 6.710941 8.106947 9.920510 8.073225 5.681818 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476705 5.957355 4.499996 0.000000 45 H 4.551791 7.167036 6.063512 1.778650 0.000000 46 H 3.526571 6.486344 6.131823 4.755638 4.373525 47 H 4.898597 6.915788 6.024344 4.920832 4.846702 48 H 3.518220 5.189492 4.628777 4.444704 4.750100 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363039 0.0722631 0.0650265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9470693859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000022 0.000037 -0.000045 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2399 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 -0.000000015 -0.000002942 -0.000001278 2 9 -0.000001472 -0.000001551 -0.000000768 3 9 0.000001026 0.000003943 0.000001615 4 8 0.000000123 0.000002124 -0.000000514 5 7 -0.000002249 -0.000001368 0.000000466 6 7 -0.000003134 0.000002939 0.000000244 7 7 -0.000003474 0.000001165 0.000001928 8 7 0.000000441 -0.000000649 -0.000000866 9 7 0.000001212 0.000001180 0.000000094 10 6 -0.000001900 0.000003374 0.000004019 11 6 -0.000003564 0.000003337 0.000002411 12 6 -0.000002594 0.000001023 0.000001149 13 6 0.000001270 -0.000000780 -0.000000124 14 6 -0.000000139 -0.000002011 -0.000000701 15 6 0.000002566 -0.000000886 -0.000001562 16 6 0.000000926 -0.000002477 -0.000001481 17 6 0.000000122 -0.000004058 -0.000001989 18 6 0.000000358 -0.000001692 -0.000000307 19 6 0.000000728 0.000001025 0.000000165 20 6 0.000000743 -0.000001155 -0.000001346 21 6 0.000000148 -0.000002204 -0.000000294 22 6 -0.000000358 -0.000001036 -0.000000722 23 6 0.000001388 -0.000000209 -0.000000772 24 6 0.000001567 0.000000697 0.000000238 25 6 0.000001260 0.000000288 -0.000000319 26 6 0.000000512 0.000000433 0.000000717 27 6 0.000000415 0.000002041 0.000000848 28 6 0.000001970 0.000002088 0.000000263 29 6 0.000000123 0.000001658 0.000000945 30 6 -0.000000479 0.000000417 0.000000236 31 6 -0.000000070 0.000000043 -0.000000085 32 1 -0.000003288 0.000003600 0.000002727 33 1 -0.000003329 0.000000564 0.000001357 34 1 0.000000462 0.000000546 0.000000291 35 1 0.000000277 -0.000002109 -0.000000972 36 1 -0.000000388 -0.000004244 -0.000002040 37 1 -0.000000669 -0.000003143 -0.000001113 38 1 -0.000000416 -0.000001878 -0.000000745 39 1 0.000002062 0.000001852 0.000000078 40 1 0.000001928 0.000000563 -0.000000258 41 1 0.000001299 0.000002511 0.000000916 42 1 0.000000517 0.000002063 0.000000743 43 1 -0.000000653 -0.000000396 -0.000000044 44 1 -0.000002013 -0.000001302 0.000000598 45 1 -0.000001585 -0.000000707 0.000000140 46 1 0.000002857 -0.000000159 -0.000000907 47 1 0.000002964 -0.000001922 -0.000001861 48 1 0.000002526 -0.000000592 -0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001544 RMS 0.000000324 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 26 28 29 30 31 34 35 36 37 38 DE= 1.54D-10 DEPred=-5.56D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00066 0.00270 0.00329 0.00443 0.00606 Eigenvalues --- 0.00740 0.01007 0.01264 0.01371 0.01641 Eigenvalues --- 0.01700 0.01816 0.01893 0.02066 0.02101 Eigenvalues --- 0.02150 0.02159 0.02190 0.02194 0.02201 Eigenvalues --- 0.02204 0.02211 0.02221 0.02231 0.02235 Eigenvalues --- 0.02260 0.02264 0.02279 0.02303 0.02421 Eigenvalues --- 0.02446 0.02490 0.03393 0.03969 0.04582 Eigenvalues --- 0.04792 0.05009 0.05321 0.05529 0.05664 Eigenvalues --- 0.05802 0.06109 0.06412 0.06895 0.07429 Eigenvalues --- 0.07679 0.08267 0.08797 0.09336 0.12665 Eigenvalues --- 0.13452 0.15419 0.15898 0.15966 0.15990 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16031 0.16055 0.16215 0.16872 0.17058 Eigenvalues --- 0.18598 0.19679 0.20846 0.21999 0.22069 Eigenvalues --- 0.22717 0.22909 0.23359 0.23602 0.23999 Eigenvalues --- 0.24450 0.24707 0.24810 0.24923 0.24959 Eigenvalues --- 0.25126 0.25272 0.25834 0.26148 0.26692 Eigenvalues --- 0.27609 0.29363 0.29480 0.30010 0.30704 Eigenvalues --- 0.33001 0.33262 0.34300 0.34534 0.34606 Eigenvalues --- 0.34698 0.34822 0.35000 0.35356 0.35446 Eigenvalues --- 0.35492 0.35502 0.35542 0.35559 0.35586 Eigenvalues --- 0.35658 0.35814 0.36041 0.36110 0.38401 Eigenvalues --- 0.38489 0.39367 0.40344 0.42365 0.42544 Eigenvalues --- 0.43001 0.43559 0.45812 0.45959 0.46279 Eigenvalues --- 0.46853 0.47179 0.47252 0.47527 0.47795 Eigenvalues --- 0.48057 0.48489 0.50199 0.52074 0.52335 Eigenvalues --- 0.53301 0.54049 0.54196 0.56531 0.60085 Eigenvalues --- 0.64575 0.66722 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.18031519D-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= 6.59146478D-04 Quartic linear search produced a step of -0.78950. Iteration 1 RMS(Cart)= 0.00007432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27883 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54735 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00001 0.00001 2.94822 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87997 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 -0.00000 -0.00000 -0.00000 1.56203 A2 1.87122 -0.00000 -0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10913 A5 2.25786 -0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00001 2.14298 A14 2.21343 0.00000 0.00000 0.00000 0.00001 2.21344 A15 1.94493 -0.00000 -0.00000 -0.00000 -0.00001 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 -0.00000 -0.00000 -0.00001 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00001 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91841 A20 1.90477 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00001 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 0.00000 1.92521 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00001 -0.00000 1.92783 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88704 A30 1.91094 0.00000 -0.00000 0.00001 0.00000 1.91094 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 0.00001 0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98768 -0.00000 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2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 -0.00000 0.00000 -0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 0.00000 2.08301 A65 2.09564 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10594 -0.00000 -0.00000 0.00000 -0.00000 2.10594 A67 2.12978 0.00000 0.00000 -0.00000 0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 0.00000 2.07351 A74 2.14073 -0.00000 -0.00000 -0.00000 -0.00000 2.14073 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 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0.00002 3.08295 D10 -0.00848 0.00000 0.00001 0.00000 0.00001 -0.00847 D11 3.14047 -0.00000 -0.00001 -0.00000 -0.00001 3.14046 D12 -3.07726 0.00000 -0.00001 -0.00001 -0.00002 -3.07728 D13 0.07169 -0.00000 -0.00003 -0.00001 -0.00004 0.07165 D14 -1.57954 -0.00000 -0.00003 -0.00003 -0.00006 -1.57960 D15 2.56556 -0.00000 -0.00003 -0.00003 -0.00006 2.56550 D16 0.51211 -0.00000 -0.00003 -0.00003 -0.00007 0.51204 D17 1.48217 -0.00000 -0.00000 -0.00002 -0.00002 1.48215 D18 -0.65591 0.00000 -0.00001 -0.00002 -0.00003 -0.65594 D19 -2.70937 -0.00000 -0.00001 -0.00002 -0.00003 -2.70940 D20 -0.00332 -0.00000 -0.00000 0.00000 -0.00000 -0.00332 D21 3.13159 0.00000 0.00001 0.00000 0.00001 3.13159 D22 -0.00153 0.00000 0.00001 -0.00000 0.00001 -0.00153 D23 -3.13632 0.00000 0.00000 -0.00000 0.00000 -3.13632 D24 0.00592 -0.00000 -0.00001 -0.00000 -0.00001 0.00591 D25 3.13979 0.00000 0.00001 0.00000 0.00001 3.13979 D26 -0.00639 0.00000 0.00000 0.00001 0.00001 -0.00638 D27 -3.12797 0.00000 0.00002 -0.00001 0.00001 -3.12796 D28 0.01236 0.00000 0.00000 -0.00000 -0.00000 0.01235 D29 3.14047 -0.00000 0.00000 -0.00000 -0.00000 3.14047 D30 0.93779 -0.00000 0.00001 -0.00000 0.00001 0.93780 D31 3.06597 0.00000 0.00001 -0.00000 0.00001 3.06598 D32 -1.10172 0.00000 0.00001 -0.00000 0.00001 -1.10171 D33 3.06017 -0.00000 0.00001 -0.00000 0.00001 3.06018 D34 -1.09483 0.00000 0.00001 -0.00000 0.00001 -1.09482 D35 1.02066 0.00000 0.00001 0.00000 0.00001 1.02067 D36 -1.11782 -0.00000 0.00001 0.00001 0.00002 -1.11780 D37 1.01036 0.00000 0.00002 0.00000 0.00002 1.01037 D38 3.12584 0.00000 0.00002 0.00001 0.00002 3.12587 D39 -1.00421 0.00000 -0.00001 0.00001 0.00000 -1.00421 D40 1.11889 0.00000 -0.00001 0.00002 0.00000 1.11890 D41 -3.09976 0.00000 -0.00001 0.00001 0.00000 -3.09976 D42 -3.12189 -0.00000 -0.00001 0.00001 0.00000 -3.12189 D43 -0.99878 -0.00000 -0.00001 0.00002 0.00001 -0.99878 D44 1.06575 0.00000 -0.00001 0.00001 0.00000 1.06575 D45 1.05738 -0.00000 -0.00001 0.00001 -0.00000 1.05738 D46 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0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 0.00000 0.00000 -3.10954 D102 0.02514 -0.00000 -0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00001 -0.00001 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10763 D107 -3.13027 -0.00000 -0.00000 -0.00000 -0.00001 -3.13027 D108 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13044 0.00000 0.00000 0.00000 0.00001 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000452 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.895885D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962838 7.941777 6.658623 2 9 0 -2.021718 10.798186 2.891771 3 9 0 2.340170 9.548802 -0.065736 4 8 0 1.107789 8.410822 4.429554 5 7 0 1.137106 11.162263 5.060775 6 7 0 2.176215 10.890451 5.875309 7 7 0 2.718740 12.534287 4.423057 8 7 0 -0.480992 7.355491 6.489416 9 7 0 3.709306 4.232261 12.048002 10 6 0 3.097546 11.737447 5.457435 11 6 0 1.479978 12.138105 4.199607 12 6 0 -0.086331 10.389865 5.134526 13 6 0 -0.045581 9.171307 4.177160 14 6 0 -1.328643 8.303211 4.361997 15 6 0 -1.298282 7.074178 3.443609 16 6 0 -1.460443 7.856833 5.794845 17 6 0 -2.194764 7.253759 8.031992 18 6 0 -0.875190 7.013600 7.768247 19 6 0 2.936677 4.705213 11.327120 20 6 0 0.108125 6.427775 8.697549 21 6 0 -0.141855 6.379981 10.075022 22 6 0 0.780145 5.813305 10.940733 23 6 0 1.975520 5.291937 10.432127 24 6 0 2.241552 5.342662 9.059762 25 6 0 1.310141 5.908412 8.201738 26 6 0 0.055291 9.666598 2.739406 27 6 0 1.169653 9.361789 1.958929 28 6 0 1.256988 9.855287 0.666162 29 6 0 0.273906 10.652394 0.102187 30 6 0 -0.842625 10.962889 0.872022 31 6 0 -0.929595 10.468164 2.162352 32 1 0 4.073986 11.786743 5.917659 33 1 0 0.802438 12.521157 3.448649 34 1 0 0.991293 7.991018 5.300416 35 1 0 -2.195759 8.921180 4.114633 36 1 0 -2.751451 7.047992 8.934047 37 1 0 -1.055100 6.803957 10.478679 38 1 0 0.585989 5.779342 12.006707 39 1 0 3.170500 4.938062 8.674132 40 1 0 1.505526 5.945683 7.136338 41 1 0 1.963387 8.748378 2.365250 42 1 0 0.385668 11.017545 -0.911557 43 1 0 -1.644767 11.582263 0.488367 44 1 0 -0.932489 11.037355 4.898116 45 1 0 -0.174731 10.048379 6.167498 46 1 0 -0.407961 6.477724 3.652773 47 1 0 -2.183988 6.456636 3.607615 48 1 0 -1.277890 7.380546 2.395340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820161 0.000000 3 F 8.713291 5.416076 0.000000 4 O 4.664628 4.225884 4.798062 0.000000 5 N 5.452907 3.849065 5.507426 2.823071 0.000000 6 N 5.976464 5.150985 6.092859 3.062728 1.347996 7 N 7.639976 5.275493 5.404230 4.426982 2.188767 8 N 2.555762 5.212392 7.465895 2.807308 4.376160 9 N 9.344700 12.640909 13.299729 9.070227 10.171651 10 C 7.251083 5.802732 5.989091 4.010251 2.081225 11 C 6.587453 3.970855 5.063357 3.752871 1.345897 12 C 4.073119 2.990384 5.799829 2.416510 1.448736 13 C 4.022411 2.864275 4.882262 1.404387 2.478594 14 C 2.841781 2.977719 5.883579 2.439742 3.839582 15 C 3.722873 3.833551 5.628286 2.923675 5.025811 16 C 1.735085 4.170662 7.187060 2.960867 4.267551 17 C 1.717396 6.246181 9.560652 5.022271 5.933455 18 C 2.539892 6.278346 8.839518 4.126900 5.347069 19 C 8.189901 11.526712 12.394085 8.040695 9.176002 20 C 3.985001 7.572567 9.566504 4.811193 6.058077 21 C 4.697758 8.640226 10.910401 6.128395 7.046178 22 C 6.072626 9.873463 11.727318 7.017827 7.956926 23 C 6.756357 10.156459 11.333976 6.819919 8.000943 24 C 6.293372 9.272665 10.048684 5.669025 7.146988 25 C 4.977361 7.950278 9.092004 4.531267 6.123605 26 C 5.238738 2.370163 3.619858 2.354002 2.965820 27 C 6.417245 3.621917 2.346136 2.648047 3.586672 28 C 7.574829 4.073366 1.342718 4.033839 4.586413 29 C 7.798129 3.615650 2.348523 4.944301 5.058920 30 C 6.863467 2.344520 3.606830 4.793037 4.637321 31 C 5.543750 1.354142 4.062139 3.677471 3.626829 32 H 8.052930 6.876834 6.619329 4.733881 3.122417 33 H 6.741806 3.354787 4.852878 4.236776 2.134841 34 H 4.181184 4.770744 5.748196 0.973760 3.183628 35 H 2.831877 2.246961 6.200327 3.357539 4.126213 36 H 2.453791 7.148815 10.638363 6.086172 6.859325 37 H 4.418928 8.628406 11.412569 6.622086 7.290698 38 H 6.772910 10.727115 12.768315 8.038048 8.804859 39 H 7.120563 9.733236 9.916333 5.859290 7.478750 40 H 4.917202 7.348781 8.096232 3.682633 5.626402 41 H 6.584174 4.512206 2.586956 2.259943 3.711527 42 H 8.830655 4.506544 2.587025 5.986980 6.021159 43 H 7.284402 2.556017 4.507961 5.759128 5.368625 44 H 4.099305 2.295439 6.129104 3.358714 2.079732 45 H 3.528813 3.834574 6.739994 2.710517 2.046091 46 H 4.207847 4.674369 5.550771 2.576384 5.129777 47 H 3.481508 4.403161 6.597197 3.915383 5.940056 48 H 4.618399 3.532703 4.883502 3.300145 5.219017 6 7 8 9 10 6 N 0.000000 7 N 2.259550 0.000000 8 N 4.464731 6.428690 0.000000 9 N 9.207823 11.315681 7.629617 0.000000 10 C 1.319421 1.359554 5.750866 10.006880 0.000000 11 C 2.202127 1.319630 5.653497 11.360879 2.087866 12 C 2.432788 3.601827 3.346478 10.005953 3.472365 13 C 3.282612 4.360226 2.972087 10.022151 4.254812 14 C 4.611719 5.855513 2.478427 10.051281 5.708337 15 C 5.705193 6.848983 3.166076 10.353164 6.717505 16 C 4.736517 6.420744 1.301190 8.886270 5.995688 17 C 6.081305 8.065415 2.308009 7.753440 7.398672 18 C 5.284341 7.388140 1.381192 6.860740 6.590692 19 C 8.279959 10.440688 6.489053 1.157718 9.161408 20 C 5.670759 7.897853 2.466489 5.386494 6.901274 21 C 6.584480 8.831942 3.731381 4.830817 7.779349 22 C 7.306500 9.560850 4.876785 3.507952 8.398355 23 C 7.221374 9.439965 5.083078 2.596147 8.218948 24 C 6.397106 8.570076 4.250930 3.509541 7.389368 25 C 5.566244 7.756598 2.869537 4.833138 6.686080 26 C 3.978696 4.260549 4.437498 11.381292 4.575086 27 C 4.322963 4.305385 5.222564 11.599625 4.647587 28 C 5.389968 4.840249 6.571137 12.929755 5.466852 29 C 6.083123 5.309298 7.227457 13.990088 6.150525 30 C 5.843931 5.269010 6.685748 13.817524 6.095154 31 C 4.859057 4.763402 5.349155 12.575054 5.355980 32 H 2.099207 2.151593 6.380496 9.735722 1.080589 33 H 3.230347 2.149850 6.130054 12.292459 3.149118 34 H 3.184534 4.939143 1.996306 8.188148 4.300778 35 H 5.108049 6.107534 3.321355 10.945049 6.144392 36 H 6.957173 8.965013 3.350487 7.704962 8.263691 37 H 6.952111 9.151454 4.067925 5.637017 8.172924 38 H 8.139183 10.377363 5.836369 3.485724 9.203255 39 H 6.652289 8.716556 4.893909 3.488763 7.522240 40 H 5.146917 7.227966 2.520381 5.649505 6.236808 41 H 4.117558 4.374726 4.992381 10.825859 4.447747 42 H 7.020239 6.016796 8.302779 15.001227 6.959641 43 H 6.640606 5.952170 7.431861 14.707610 6.870607 44 H 3.261982 3.974665 4.036361 10.907632 4.128456 45 H 2.514240 4.194638 2.729300 9.137467 3.750324 46 H 5.575822 6.859413 2.970244 9.616333 6.573437 47 H 6.619103 7.851085 3.465964 10.531804 7.694375 48 H 6.029964 6.829768 4.170987 11.311839 6.892275 11 12 13 14 15 11 C 0.000000 12 C 2.526606 0.000000 13 C 3.336124 1.550191 0.000000 14 C 4.756168 2.548385 1.560129 0.000000 15 C 5.825256 3.914307 2.550550 1.534562 0.000000 16 C 5.433245 2.956427 2.519242 1.506546 2.483376 17 C 7.214412 4.761929 4.812038 3.914126 4.678588 18 C 6.674021 4.354073 4.270815 3.670321 4.345707 19 C 10.400543 8.933200 8.942135 8.924768 9.257246 20 C 7.397386 5.332083 5.290039 4.937467 5.477198 21 C 8.384917 6.363235 6.525760 6.143772 6.767190 22 C 9.270148 7.443637 7.596310 7.343459 7.881404 23 C 9.271456 7.635750 7.632757 7.538684 7.920451 24 C 8.389227 6.804467 6.612813 6.601525 6.860739 25 C 7.406414 5.607259 5.355530 5.238498 5.550016 26 C 3.204725 2.505947 1.524016 2.531185 3.008106 27 C 3.581183 3.566350 2.536459 3.624473 3.678062 28 C 4.212626 4.696440 3.806786 4.770076 4.688089 29 C 4.522255 5.052041 4.347539 5.121797 5.142033 30 C 4.224742 4.366839 3.843044 4.414751 4.684310 31 C 3.570036 3.090476 2.553971 3.112024 3.646462 32 H 3.131140 4.457892 5.180799 6.613885 7.562437 33 H 1.081539 2.859107 3.531481 4.813188 5.838033 34 H 4.318440 2.635007 1.931294 2.521944 3.087147 35 H 4.885373 2.765304 2.165580 1.093144 2.160359 36 H 8.138130 5.719033 5.870108 4.950111 5.679550 37 H 8.620122 6.508243 6.806807 6.303681 7.044456 38 H 10.108605 8.302760 8.556058 8.275103 8.863054 39 H 8.644065 7.270345 6.963211 7.082445 7.203567 40 H 6.853549 5.127574 4.644063 4.613830 4.771906 41 H 3.884430 3.816374 2.738218 3.875904 3.821556 42 H 5.345762 6.096875 5.430434 6.173884 6.111735 43 H 4.883266 5.043543 4.687995 5.084990 5.401512 44 H 2.742182 1.091383 2.188268 2.814232 4.237471 45 H 3.313247 1.091540 2.178849 2.763505 4.186623 46 H 5.991933 4.195698 2.767976 2.164037 1.091870 47 H 6.786324 4.711891 3.502372 2.170380 1.092123 48 H 5.787537 4.240160 2.810746 2.172930 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430587 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609435 5.703030 0.000000 20 C 3.595595 2.535452 1.474348 4.228778 0.000000 21 C 4.715896 3.025210 2.502092 3.721552 1.400788 22 C 5.972973 4.402927 3.774323 2.455156 2.420963 23 C 6.315767 5.196216 4.264614 1.438429 2.790350 24 C 5.539449 4.938572 3.764854 2.455698 2.420780 25 C 4.155191 3.758075 2.486971 3.723079 1.400145 26 C 3.861141 6.236666 5.761375 10.327950 6.781757 27 C 4.888410 7.255700 6.591172 10.609857 7.425919 28 C 6.138537 8.540374 7.941094 11.958287 8.807434 29 C 6.574913 8.973676 8.563277 12.979153 9.578890 30 C 5.853501 8.176253 7.947067 12.757379 9.094507 31 C 4.505092 6.810707 6.585061 11.495766 7.753090 32 H 6.788901 8.019699 7.120528 8.983529 7.223183 33 H 5.690447 7.598403 7.197677 11.301073 8.072318 34 H 2.504690 4.260988 3.244887 7.134577 3.842424 35 H 2.120528 4.257464 4.328009 9.804909 5.703338 36 H 3.489343 1.079789 2.209215 6.600773 2.935606 37 H 4.817795 2.736317 2.724474 4.588993 2.160332 38 H 6.862294 5.069995 4.650052 2.672326 3.405782 39 H 6.185075 5.878848 4.636388 2.673431 3.405574 40 H 3.774794 4.025594 2.684691 4.598870 2.150005 41 H 4.927432 7.185824 6.345025 9.879756 6.994655 42 H 7.640292 10.040508 9.641594 14.004942 10.652602 43 H 6.486256 8.714627 8.629112 13.629453 9.850484 44 H 3.346428 5.072486 4.942827 9.818277 6.063563 45 H 2.568035 3.920048 3.501846 8.053072 4.426052 46 H 2.756471 4.792959 4.176432 8.557101 5.071351 47 H 2.695931 4.495624 4.397046 9.427589 5.582297 48 H 3.437559 5.712143 5.400458 10.232139 6.522779 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416580 2.791421 2.407780 1.387012 0.000000 26 C 8.040645 9.090382 9.055545 7.963859 6.748014 27 C 8.745410 9.665209 9.434416 8.229470 7.135700 28 C 10.127248 11.051326 10.803450 9.580483 8.506795 29 C 10.857431 11.880536 11.761703 10.597312 9.443616 30 C 10.304821 11.424997 11.467226 10.398951 9.160071 31 C 8.941147 10.082207 10.179499 9.159760 7.891891 32 H 8.018108 8.471282 8.183305 7.399783 6.885538 33 H 9.083752 10.056197 10.119620 9.224230 8.159535 34 H 5.164912 6.049809 5.881173 4.765460 3.585607 35 H 6.797238 8.069110 8.395338 7.546510 6.170295 36 H 2.925416 4.245400 5.260440 5.277692 4.281524 37 H 1.084764 2.136121 3.387186 3.875129 3.403061 38 H 2.149868 1.084044 2.155843 3.408235 3.875415 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396813 3.875193 3.392714 2.145909 1.083809 41 H 8.335582 9.140767 8.776197 7.516166 6.523552 42 H 11.936926 12.950541 12.805834 11.622211 10.488567 43 H 11.010287 12.182489 12.310688 11.291806 10.020986 44 H 7.008323 8.169274 8.490679 7.734556 6.499951 45 H 5.359755 6.452241 6.740503 6.028879 4.845855 46 H 6.428502 7.414001 7.283317 6.127300 4.895822 47 H 6.782591 7.935653 8.076633 7.110010 5.797884 48 H 7.827466 8.928354 8.918347 7.807301 6.525285 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823917 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384655 32 H 5.544927 5.476048 6.264521 7.038968 7.092973 33 H 3.034758 3.512225 3.880169 3.869163 3.431245 34 H 3.200382 3.616125 5.002240 5.883804 5.639677 35 H 2.741190 4.020845 4.968498 5.019569 4.063752 36 H 7.287556 8.329525 9.607622 10.007310 9.163312 37 H 8.326105 9.169415 10.532894 11.146673 10.470422 38 H 10.063562 10.683279 12.069446 12.867076 12.364924 39 H 8.202716 8.286537 9.590006 10.701499 10.643150 40 H 5.939815 6.211937 7.563726 8.552736 8.362287 41 H 2.150338 1.082305 2.147359 3.406036 3.873952 42 H 3.906884 3.405268 2.144584 1.083284 2.166298 43 H 3.409860 3.874792 3.381455 2.166817 1.083626 44 H 2.741297 3.983132 4.909228 4.960294 4.027785 45 H 3.456947 4.471110 5.687864 6.111800 5.415209 46 H 3.349293 3.698081 4.806229 5.522633 5.295113 47 H 4.008992 4.733391 5.660680 5.994469 5.439582 48 H 2.668669 3.179032 3.942082 4.286213 3.917032 31 32 33 34 35 31 C 0.000000 32 H 6.393497 0.000000 33 H 2.978134 4.163941 0.000000 34 H 4.435483 4.928642 4.897639 0.000000 35 H 2.794232 7.125452 4.732077 3.525420 0.000000 36 H 7.802089 8.839737 8.524978 5.301010 5.200421 37 H 9.088645 8.481662 9.249765 5.693087 6.803295 38 H 11.008787 9.237505 10.896756 7.073197 8.938350 39 H 9.476080 7.437664 9.508770 5.044942 8.090179 40 H 7.150048 6.496164 7.571674 2.796147 5.628836 41 H 3.371673 5.128927 4.093338 3.183357 4.515384 42 H 3.388312 7.799587 4.630977 6.936517 6.026699 43 H 2.134224 7.888166 3.953935 6.557566 4.531530 44 H 2.794350 5.163898 2.704181 3.625321 2.586096 45 H 4.097223 4.597382 3.802845 2.518766 3.093443 46 H 4.291511 7.307752 6.166832 2.638692 3.062681 47 H 4.444620 8.538653 6.761836 3.911817 2.516184 48 H 3.115924 7.775853 5.644742 3.736487 2.484352 36 37 38 39 40 36 H 0.000000 37 H 2.307173 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291969 4.959199 4.300408 0.000000 40 H 4.750653 4.297055 4.959205 2.480373 0.000000 41 H 8.262572 8.872416 10.181851 7.468441 5.552298 42 H 11.069543 12.229784 13.941322 11.687636 9.578439 43 H 9.649553 11.089916 13.089016 11.590468 9.267734 44 H 5.959226 7.005668 8.971318 8.264030 6.072782 45 H 4.826552 5.466956 7.273221 6.602206 4.538065 46 H 5.805945 6.864270 8.441794 6.355312 4.009953 47 H 5.389118 6.971839 8.869963 7.526367 5.130836 48 H 6.710936 8.106939 9.920498 8.073236 5.681839 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530091 0.000000 44 H 4.476709 5.957368 4.500016 0.000000 45 H 4.551773 7.167032 6.063525 1.778652 0.000000 46 H 3.526596 6.486366 6.131841 4.755654 4.373536 47 H 4.898599 6.915775 6.024328 4.920836 4.846725 48 H 3.518203 5.189486 4.628776 4.444709 4.750103 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363043 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9468616469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000034 0.000008 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000097 -0.000013 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3493 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000038 -0.000004138 -0.000001771 2 9 -0.000001453 -0.000001287 -0.000000114 3 9 0.000001027 0.000003885 0.000001635 4 8 0.000000518 0.000001458 0.000000603 5 7 -0.000004079 0.000000140 0.000001682 6 7 -0.000002172 0.000002271 0.000000846 7 7 -0.000003605 0.000001930 0.000003102 8 7 0.000000599 -0.000001056 -0.000000760 9 7 0.000001103 0.000001196 0.000000027 10 6 -0.000001735 0.000003381 0.000002477 11 6 -0.000003916 0.000001338 0.000001644 12 6 -0.000000530 0.000000579 0.000000025 13 6 -0.000000406 -0.000001381 0.000000958 14 6 0.000002084 -0.000000093 -0.000000650 15 6 0.000001510 -0.000001219 -0.000001276 16 6 0.000000446 -0.000002222 -0.000000645 17 6 0.000000009 -0.000003461 -0.000000997 18 6 0.000000479 -0.000001739 -0.000001849 19 6 0.000000713 0.000001091 -0.000000111 20 6 0.000000226 -0.000001105 -0.000000645 21 6 0.000000080 -0.000002062 -0.000000632 22 6 -0.000000128 -0.000001088 -0.000000950 23 6 0.000001490 -0.000000371 0.000000214 24 6 0.000000771 0.000001107 -0.000000537 25 6 0.000002079 -0.000000269 -0.000000436 26 6 0.000000407 0.000000641 -0.000000435 27 6 0.000000750 0.000001659 0.000001097 28 6 0.000001349 0.000002556 -0.000000278 29 6 0.000000589 0.000001670 0.000000686 30 6 -0.000000285 0.000000174 0.000000634 31 6 -0.000000178 -0.000000245 -0.000001019 32 1 -0.000003331 0.000003498 0.000002940 33 1 -0.000002968 0.000001371 0.000001372 34 1 0.000000262 0.000000775 -0.000000207 35 1 0.000000374 -0.000001848 -0.000001181 36 1 -0.000000257 -0.000004261 -0.000001855 37 1 -0.000000665 -0.000002860 -0.000001154 38 1 -0.000000357 -0.000001790 -0.000000683 39 1 0.000002168 0.000001714 0.000000179 40 1 0.000001817 0.000000555 -0.000000267 41 1 0.000001109 0.000002729 0.000000946 42 1 0.000000595 0.000002043 0.000000856 43 1 -0.000000841 -0.000000401 0.000000175 44 1 -0.000002533 -0.000001232 0.000000210 45 1 -0.000002131 -0.000000880 0.000000219 46 1 0.000003227 -0.000000039 -0.000000929 47 1 0.000003184 -0.000001964 -0.000001839 48 1 0.000002641 -0.000000749 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004261 RMS 0.000001642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001086 RMS 0.000000260 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 32 38 39 DE= -8.82D-11 DEPred=-1.90D-10 R= 4.65D-01 Trust test= 4.65D-01 RLast= 2.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00257 0.00366 0.00565 0.00598 Eigenvalues --- 0.00799 0.00998 0.01260 0.01333 0.01628 Eigenvalues --- 0.01723 0.01810 0.01891 0.02086 0.02101 Eigenvalues --- 0.02151 0.02160 0.02190 0.02196 0.02199 Eigenvalues --- 0.02205 0.02211 0.02217 0.02232 0.02239 Eigenvalues --- 0.02259 0.02267 0.02281 0.02303 0.02420 Eigenvalues --- 0.02448 0.02487 0.03401 0.03947 0.04508 Eigenvalues --- 0.04694 0.05159 0.05366 0.05548 0.05660 Eigenvalues --- 0.05820 0.06019 0.06518 0.06905 0.07400 Eigenvalues --- 0.07724 0.08350 0.08718 0.09446 0.12509 Eigenvalues --- 0.14390 0.15426 0.15895 0.15953 0.15985 Eigenvalues --- 0.15989 0.15998 0.16002 0.16003 0.16006 Eigenvalues --- 0.16019 0.16034 0.16132 0.16769 0.17017 Eigenvalues --- 0.18783 0.19099 0.21050 0.21744 0.22028 Eigenvalues --- 0.22691 0.22929 0.23364 0.23583 0.23966 Eigenvalues --- 0.24566 0.24639 0.24850 0.24908 0.24974 Eigenvalues --- 0.25160 0.25281 0.25917 0.25927 0.26856 Eigenvalues --- 0.28517 0.29432 0.29451 0.30595 0.31130 Eigenvalues --- 0.33117 0.34054 0.34213 0.34518 0.34547 Eigenvalues --- 0.34661 0.34771 0.34975 0.35353 0.35459 Eigenvalues --- 0.35486 0.35499 0.35539 0.35554 0.35574 Eigenvalues --- 0.35667 0.35827 0.36070 0.36234 0.37903 Eigenvalues --- 0.38409 0.39000 0.40134 0.42193 0.42538 Eigenvalues --- 0.43094 0.43608 0.45572 0.45817 0.46421 Eigenvalues --- 0.46830 0.46889 0.47167 0.47388 0.47764 Eigenvalues --- 0.48052 0.48461 0.50259 0.51553 0.52421 Eigenvalues --- 0.53160 0.53629 0.54113 0.56230 0.60133 Eigenvalues --- 0.64828 0.67673 1.29713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.98587334D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.76412445D-04 Quartic linear search produced a step of -0.34291. Iteration 1 RMS(Cart)= 0.00007929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94822 -0.00000 -0.00000 -0.00000 -0.00001 2.94821 R22 2.87997 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56203 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 -0.00001 -0.00001 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10913 0.00000 0.00000 0.00001 0.00001 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00001 2.25785 A6 1.79001 0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14298 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21344 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00001 1.85810 A18 1.93153 -0.00000 -0.00000 -0.00000 -0.00001 1.93152 A19 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A20 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92521 -0.00000 -0.00000 0.00000 -0.00000 1.92521 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00001 0.00001 1.92784 A29 1.88704 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91094 -0.00000 -0.00000 -0.00001 -0.00001 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00001 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98768 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00001 -0.00001 2.13497 A41 2.16035 -0.00000 -0.00000 0.00001 0.00001 2.16036 A42 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A44 2.24644 0.00000 -0.00000 0.00000 -0.00000 2.24643 A45 1.99399 0.00000 0.00000 -0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 -0.00000 -0.00000 2.20437 A48 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 -0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10539 A52 2.09766 0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 -0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 -0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 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0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A80 2.08020 -0.00000 -0.00000 -0.00000 -0.00000 2.08020 A81 2.07909 0.00000 -0.00000 0.00000 0.00000 2.07909 A82 2.05505 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 -0.00000 0.00000 2.14899 A84 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00055 0.00000 0.00000 0.00000 0.00001 -0.00054 D2 3.12136 0.00000 0.00001 -0.00003 -0.00003 3.12134 D3 0.00730 -0.00000 -0.00000 0.00000 -0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 -0.00000 0.00000 -0.00002 -0.00002 1.21174 D6 -0.90989 0.00000 0.00000 -0.00003 -0.00002 -0.90991 D7 -3.00711 0.00000 0.00000 -0.00003 -0.00002 -3.00713 D8 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08295 -0.00000 -0.00001 0.00001 0.00000 3.08295 D10 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0.00000 0.00000 0.00401 D101 -3.10954 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 D104 3.13470 0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10763 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13027 0.00000 0.00000 -0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00145 D109 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D115 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D116 3.13913 -0.00000 -0.00000 0.00000 0.00000 3.13914 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.688408D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962900 7.941578 6.658561 2 9 0 -2.021686 10.798246 2.891804 3 9 0 2.340144 9.548766 -0.065748 4 8 0 1.107772 8.410778 4.429535 5 7 0 1.137155 11.162224 5.060783 6 7 0 2.176293 10.890369 5.875264 7 7 0 2.718776 12.534262 4.423065 8 7 0 -0.480996 7.355524 6.489425 9 7 0 3.709343 4.232421 12.048058 10 6 0 3.097617 11.737374 5.457392 11 6 0 1.480000 12.138103 4.199647 12 6 0 -0.086291 10.389844 5.134544 13 6 0 -0.045580 9.171296 4.177164 14 6 0 -1.328663 8.303238 4.362003 15 6 0 -1.298365 7.074228 3.443580 16 6 0 -1.460462 7.856811 5.794838 17 6 0 -2.194817 7.253570 8.031931 18 6 0 -0.875211 7.013543 7.768226 19 6 0 2.936707 4.705340 11.327162 20 6 0 0.108120 6.427769 8.697543 21 6 0 -0.141877 6.379974 10.075012 22 6 0 0.780135 5.813342 10.940740 23 6 0 1.975538 5.292020 10.432154 24 6 0 2.241586 5.342750 9.059791 25 6 0 1.310164 5.908457 8.201752 26 6 0 0.055292 9.666602 2.739414 27 6 0 1.169639 9.361769 1.958926 28 6 0 1.256977 9.855275 0.666161 29 6 0 0.273912 10.652412 0.102200 30 6 0 -0.842605 10.962931 0.872047 31 6 0 -0.929578 10.468199 2.162374 32 1 0 4.074076 11.786639 5.917580 33 1 0 0.802436 12.521196 3.448731 34 1 0 0.991279 7.990986 5.300404 35 1 0 -2.195762 8.921245 4.114673 36 1 0 -2.751520 7.047712 8.933955 37 1 0 -1.055145 6.803918 10.478654 38 1 0 0.585967 5.779378 12.006712 39 1 0 3.170557 4.938186 8.674178 40 1 0 1.505563 5.945729 7.136354 41 1 0 1.963361 8.748335 2.365237 42 1 0 0.385675 11.017567 -0.911542 43 1 0 -1.644734 11.582328 0.488404 44 1 0 -0.932440 11.037352 4.898147 45 1 0 -0.174688 10.048349 6.167513 46 1 0 -0.408043 6.477756 3.652692 47 1 0 -2.184072 6.456693 3.607606 48 1 0 -1.278011 7.380621 2.395317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820258 0.000000 3 F 8.713303 5.416076 0.000000 4 O 4.664662 4.225888 4.798055 0.000000 5 N 5.453064 3.849055 5.507427 2.823082 0.000000 6 N 5.976640 5.150975 6.092813 3.062717 1.347996 7 N 7.640133 5.275462 5.404257 4.427019 2.188766 8 N 2.555761 5.212383 7.465885 2.807292 4.376117 9 N 9.344697 12.640876 13.299719 9.070211 10.171545 10 C 7.251258 5.802712 5.989061 4.010264 2.081228 11 C 6.587597 3.970829 5.063409 3.752913 1.345897 12 C 4.073268 2.990389 5.799831 2.416512 1.448734 13 C 4.022473 2.864282 4.882261 1.404387 2.478596 14 C 2.841778 2.977722 5.883576 2.439743 3.839577 15 C 3.722778 3.833531 5.628274 2.923691 5.025814 16 C 1.735086 4.170685 7.187057 2.960871 4.267576 17 C 1.717397 6.246247 9.560659 5.022298 5.933576 18 C 2.539892 6.278365 8.839515 4.126905 5.347094 19 C 8.189898 11.526683 12.394074 8.040679 9.175906 20 C 3.985000 7.572565 9.566495 4.811187 6.058052 21 C 4.697757 8.640214 10.910394 6.128393 7.046158 22 C 6.072624 9.873441 11.727310 7.017820 7.956877 23 C 6.756355 10.156436 11.333965 6.819904 8.000863 24 C 6.293369 9.272647 10.048669 5.669003 7.146895 25 C 4.977359 7.950271 9.091989 4.531246 6.123536 26 C 5.238788 2.370165 3.619858 2.354001 2.965816 27 C 6.417273 3.621917 2.346136 2.648041 3.586671 28 C 7.574856 4.073366 1.342718 4.033834 4.586412 29 C 7.798169 3.615651 2.348522 4.944297 5.058917 30 C 6.863524 2.344520 3.606829 4.793035 4.637314 31 C 5.543817 1.354142 4.062138 3.677472 3.626821 32 H 8.053110 6.876813 6.619276 4.733886 3.122420 33 H 6.741933 3.354757 4.852984 4.236832 2.134842 34 H 4.181215 4.770747 5.748192 0.973760 3.183623 35 H 2.831892 2.246963 6.200335 3.357537 4.126190 36 H 2.453792 7.148898 10.638372 6.086204 6.859480 37 H 4.418926 8.628391 11.412562 6.622087 7.290701 38 H 6.772908 10.727088 12.768309 8.038044 8.804815 39 H 7.120559 9.733218 9.916317 5.859263 7.478636 40 H 4.917201 7.348783 8.096213 3.682604 5.626326 41 H 6.584188 4.512206 2.586956 2.259935 3.711529 42 H 8.830692 4.506544 2.587024 5.986976 6.021156 43 H 7.284466 2.556014 4.507961 5.759126 5.368616 44 H 4.099468 2.295439 6.129107 3.358713 2.079728 45 H 3.528985 3.834582 6.739994 2.710519 2.046094 46 H 4.207769 4.674337 5.550714 2.576384 5.129775 47 H 3.481347 4.403160 6.597195 3.915387 5.940058 48 H 4.618308 3.532664 4.883518 3.300187 5.219029 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464696 6.428663 0.000000 9 N 9.207708 11.315578 7.629621 0.000000 10 C 1.319421 1.359553 5.750841 10.006768 0.000000 11 C 2.202125 1.319630 5.653464 11.360780 2.087867 12 C 2.432792 3.601824 3.346430 10.005867 3.472368 13 C 3.282602 4.360238 2.972064 10.022121 4.254813 14 C 4.611715 5.855515 2.478432 10.051293 5.708338 15 C 5.705196 6.848998 3.166132 10.353263 6.717516 16 C 4.736552 6.420774 1.301189 8.886273 5.995725 17 C 6.081457 8.065545 2.308008 7.753433 7.398824 18 C 5.284388 7.388179 1.381191 6.860739 6.590743 19 C 8.279855 10.440597 6.489057 1.157718 9.161310 20 C 5.670749 7.897844 2.466489 5.386494 6.901274 21 C 6.584487 8.831937 3.731372 4.830817 7.779363 22 C 7.306470 9.560815 4.876780 3.507951 8.398332 23 C 7.221292 9.439895 5.083081 2.596147 8.218875 24 C 6.396995 8.569993 4.250940 3.509541 7.389268 25 C 5.566163 7.756543 2.869551 4.833138 6.686014 26 C 3.978669 4.260552 4.437484 11.381268 4.575068 27 C 4.322924 4.305405 5.222551 11.599608 4.647565 28 C 5.389926 4.840263 6.571126 12.929739 5.466822 29 C 6.083086 5.309292 7.227448 13.990067 6.150490 30 C 5.843902 5.268989 6.685737 13.817497 6.095121 31 C 4.859034 4.763384 5.349144 12.575025 5.355954 32 H 2.099208 2.151593 6.380476 9.735605 1.080589 33 H 3.230347 2.149850 6.130023 12.292368 3.149119 34 H 3.184516 4.939163 1.996290 8.188132 4.300783 35 H 5.108032 6.107510 3.321348 10.945042 6.144374 36 H 6.957366 8.965183 3.350486 7.704950 8.263887 37 H 6.952155 9.151474 4.067906 5.637018 8.172973 38 H 8.139165 10.377332 5.836360 3.485723 9.203243 39 H 6.652139 8.716446 4.893925 3.488762 7.522100 40 H 5.146813 7.227903 2.520408 5.649505 6.236722 41 H 4.117515 4.374762 4.992367 10.825847 4.447732 42 H 7.020201 6.016789 8.302770 15.001207 6.959603 43 H 6.640581 5.952138 7.431851 14.707578 6.870573 44 H 3.261991 3.974648 4.036313 10.907541 4.128456 45 H 2.514263 4.194640 2.729241 9.137369 3.750341 46 H 5.575820 6.859427 2.970329 9.616474 6.573445 47 H 6.619104 7.851098 3.466013 10.531902 7.694384 48 H 6.029973 6.829794 4.171041 11.311952 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526600 0.000000 13 C 3.336142 1.550191 0.000000 14 C 4.756168 2.548378 1.560125 0.000000 15 C 5.825271 3.914306 2.550551 1.534563 0.000000 16 C 5.433269 2.956449 2.519252 1.506547 2.483370 17 C 7.214523 4.762032 4.812080 3.914127 4.678542 18 C 6.674046 4.354089 4.270821 3.670325 4.345723 19 C 10.400453 8.933119 8.942106 8.924779 9.257339 20 C 7.397367 5.332054 5.290027 4.937472 5.477247 21 C 8.384895 6.363206 6.525746 6.143768 6.767226 22 C 9.270099 7.443587 7.596290 7.343459 7.881460 23 C 9.271383 7.635681 7.632732 7.538694 7.920535 24 C 8.389150 6.804391 6.612786 6.601544 6.860838 25 C 7.406361 5.607200 5.355508 5.238517 5.550104 26 C 3.204746 2.505947 1.524017 2.531183 3.008095 27 C 3.581227 3.566349 2.536458 3.624470 3.678054 28 C 4.212667 4.696443 3.806786 4.770073 4.688075 29 C 4.522278 5.052046 4.347541 5.121795 5.142011 30 C 4.224743 4.366843 3.843046 4.414749 4.684283 31 C 3.570032 3.090480 2.553975 3.112024 3.646440 32 H 3.131142 4.457896 5.180795 6.613887 7.562448 33 H 1.081539 2.859101 3.531512 4.813192 5.838052 34 H 4.318460 2.634994 1.931290 2.521950 3.087185 35 H 4.885348 2.765282 2.165574 1.093145 2.160361 36 H 8.138274 5.719162 5.870160 4.950112 5.679488 37 H 8.620116 6.508230 6.806795 6.303664 7.044465 38 H 10.108557 8.302712 8.556037 8.275098 8.863102 39 H 8.643970 7.270258 6.963181 7.082472 7.203686 40 H 6.853495 5.127515 4.644043 4.613861 4.772012 41 H 3.884485 3.816371 2.738215 3.875901 3.821559 42 H 5.345784 6.096880 5.430436 6.173882 6.111710 43 H 4.883254 5.043548 4.687997 5.084987 5.401481 44 H 2.742157 1.091383 2.188264 2.814217 4.237454 45 H 3.313241 1.091540 2.178848 2.763501 4.186628 46 H 5.991944 4.195693 2.767961 2.164035 1.091870 47 H 6.786336 4.711889 3.502373 2.170384 1.092123 48 H 5.787562 4.240163 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737795 6.609430 5.703029 0.000000 20 C 3.595595 2.535449 1.474347 4.228778 0.000000 21 C 4.715889 3.025213 2.502090 3.721552 1.400787 22 C 5.972968 4.402927 3.774321 2.455156 2.420962 23 C 6.315769 5.196211 4.264613 1.438429 2.790350 24 C 5.539457 4.938563 3.764853 2.455698 2.420779 25 C 4.155200 3.758067 2.486972 3.723079 1.400145 26 C 3.861148 6.236701 5.761381 10.327927 6.781749 27 C 4.888410 7.255719 6.591172 10.609840 7.425910 28 C 6.138538 8.540392 7.941095 11.958271 8.807426 29 C 6.574919 8.973705 8.563282 12.979133 9.578884 30 C 5.853512 8.176293 7.947076 12.757354 9.094502 31 C 4.505106 6.810753 6.585073 11.495740 7.753085 32 H 6.788941 8.019864 7.120589 8.983428 7.223192 33 H 5.690466 7.598495 7.197692 11.300990 8.072295 34 H 2.504696 4.261012 3.244892 7.134561 3.842417 35 H 2.120528 4.257470 4.328005 9.804901 5.703331 36 H 3.489345 1.079789 2.209214 6.600762 2.935602 37 H 4.817779 2.736328 2.724470 4.588995 2.160330 38 H 6.862286 5.069999 4.650050 2.672325 3.405782 39 H 6.185087 5.878837 4.636388 2.673430 3.405573 40 H 3.774812 4.025583 2.684693 4.598870 2.150005 41 H 4.927427 7.185832 6.345021 9.879743 6.994644 42 H 7.640297 10.040534 9.641599 14.004922 10.652596 43 H 6.486268 8.714673 8.629123 13.629425 9.850479 44 H 3.346446 5.072592 4.942840 9.818192 6.063532 45 H 2.568061 3.920173 3.501865 8.052980 4.426017 46 H 2.756478 4.792930 4.176474 8.557236 5.071434 47 H 2.695909 4.495528 4.397039 9.427680 5.582332 48 H 3.437555 5.712100 5.400476 10.232244 6.522832 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416580 2.791421 2.407781 1.387012 0.000000 26 C 8.040635 9.090366 9.055526 7.963840 6.747999 27 C 8.745401 9.665197 9.434401 8.229452 7.135685 28 C 10.127240 11.051315 10.803436 9.580468 8.506781 29 C 10.857421 11.880522 11.761687 10.597296 9.443605 30 C 10.304809 11.424978 11.467206 10.398934 9.160060 31 C 8.941136 10.082188 10.179478 9.159742 7.891881 32 H 8.018139 8.471273 8.183234 7.399677 6.885469 33 H 9.083719 10.056142 10.119552 9.224165 8.159492 34 H 5.164909 6.049801 5.881159 4.765439 3.585587 35 H 6.797216 8.069090 8.395331 7.546514 6.170302 36 H 2.925427 4.245403 5.260430 5.277673 4.281507 37 H 1.084764 2.136122 3.387187 3.875128 3.403061 38 H 2.149869 1.084044 2.155842 3.408234 3.875415 39 H 3.874701 3.408418 2.154936 1.084139 2.150737 40 H 3.396814 3.875193 3.392714 2.145909 1.083809 41 H 8.335575 9.140758 8.776184 7.516148 6.523533 42 H 11.936916 12.950527 12.805819 11.622196 10.488557 43 H 11.010274 12.182467 12.310666 11.291789 10.020977 44 H 7.008288 8.169218 8.490606 7.734482 6.499896 45 H 5.359721 6.452183 6.740422 6.028790 4.845784 46 H 6.428577 7.414098 7.283442 6.127438 4.895946 47 H 6.782609 7.935696 8.076711 7.110108 5.797967 48 H 7.827504 8.928414 8.918440 7.807413 6.525381 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382757 1.391293 0.000000 31 C 1.394812 2.381657 2.719438 2.393039 1.384654 32 H 5.544901 5.476010 6.264472 7.038917 7.092930 33 H 3.034809 3.512312 3.880262 3.869232 3.431276 34 H 3.200380 3.616122 5.002237 5.883803 5.639676 35 H 2.741193 4.020850 4.968506 5.019579 4.063759 36 H 7.287600 8.329549 9.607646 10.007347 9.163365 37 H 8.326095 9.169407 10.532886 11.146662 10.470408 38 H 10.063545 10.683267 12.069435 12.867060 12.364902 39 H 8.202695 8.286517 9.589989 10.701482 10.643132 40 H 5.939803 6.211919 7.563712 8.552727 8.362282 41 H 2.150337 1.082305 2.147359 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381454 2.166818 1.083626 44 H 2.741295 3.983132 4.909232 4.960300 4.027790 45 H 3.456948 4.471109 5.687865 6.111805 5.415214 46 H 3.349252 3.698034 4.806172 5.522573 5.295057 47 H 4.008993 4.733392 5.660678 5.994466 5.439577 48 H 2.668672 3.179054 3.942088 4.286196 3.916999 31 32 33 34 35 31 C 0.000000 32 H 6.393466 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928644 4.897669 0.000000 35 H 2.794237 7.125435 4.732052 3.525418 0.000000 36 H 7.802148 8.839950 8.525099 5.301037 5.200430 37 H 9.088632 8.481734 9.249739 5.693087 6.803259 38 H 11.008765 9.237511 10.896696 7.073192 8.938323 39 H 9.476061 7.437506 9.508697 5.044916 8.090193 40 H 7.150043 6.496068 7.571639 2.796117 5.628860 41 H 3.371673 5.128894 4.093432 3.183352 4.515388 42 H 3.388312 7.799531 4.631045 6.936515 6.026709 43 H 2.134223 7.888123 3.953941 6.557564 4.531536 44 H 2.794351 5.163902 2.704145 3.625308 2.586062 45 H 4.097228 4.597404 3.802831 2.518750 3.093421 46 H 4.291466 7.307759 6.166849 2.638735 3.062680 47 H 4.444618 8.538661 6.761854 3.911838 2.516202 48 H 3.115896 7.775871 5.644773 3.736544 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307210 0.000000 38 H 4.710555 2.465338 0.000000 39 H 6.291945 4.959198 4.300406 0.000000 40 H 4.750631 4.297055 4.959205 2.480373 0.000000 41 H 8.262583 8.872410 10.181845 7.468420 5.552273 42 H 11.069578 12.229774 13.941307 11.687620 9.578430 43 H 9.649614 11.089901 13.088990 11.590450 9.267732 44 H 5.959364 7.005645 8.971262 8.263947 6.072730 45 H 4.826705 5.466943 7.273166 6.602105 4.537994 46 H 5.805900 6.864319 8.441886 6.355468 4.010092 47 H 5.388997 6.971824 8.869997 7.526491 5.130941 48 H 6.710874 8.106946 9.920549 8.073372 5.681956 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476706 5.957375 4.500022 0.000000 45 H 4.551768 7.167037 6.063531 1.778653 0.000000 46 H 3.526560 6.486301 6.131784 4.755635 4.373547 47 H 4.898603 6.915770 6.024321 4.920824 4.846725 48 H 3.518244 5.189466 4.628731 4.444689 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722637 0.0650259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9451189684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000151 -0.000042 0.000026 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3588 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 0.000000106 -0.000003657 -0.000001396 2 9 -0.000001022 -0.000001583 -0.000000207 3 9 0.000001320 0.000003834 0.000001499 4 8 0.000000381 0.000000700 0.000001282 5 7 -0.000002718 0.000001166 0.000001650 6 7 -0.000002410 0.000001492 0.000001969 7 7 -0.000003824 0.000002867 0.000002421 8 7 0.000001452 -0.000001373 -0.000001359 9 7 0.000001601 0.000001025 0.000000412 10 6 -0.000003379 0.000002583 0.000002149 11 6 -0.000002384 0.000001665 0.000000871 12 6 -0.000001411 0.000000232 0.000000496 13 6 0.000000186 -0.000000493 0.000000380 14 6 0.000000540 -0.000001235 -0.000000909 15 6 0.000002297 -0.000000978 -0.000001363 16 6 0.000000188 -0.000001785 -0.000000967 17 6 -0.000000205 -0.000003213 -0.000001301 18 6 0.000000185 -0.000001758 -0.000001373 19 6 0.000000276 0.000001173 -0.000000340 20 6 0.000000182 -0.000001147 -0.000000809 21 6 -0.000000191 -0.000001839 -0.000000261 22 6 -0.000000509 -0.000001124 -0.000000328 23 6 0.000001471 -0.000000249 -0.000000163 24 6 0.000001549 0.000000852 -0.000000688 25 6 0.000002074 -0.000000277 -0.000000664 26 6 0.000000063 0.000000817 -0.000000023 27 6 0.000000730 0.000001943 0.000000637 28 6 0.000001570 0.000002301 0.000000163 29 6 -0.000000015 0.000001797 0.000000991 30 6 -0.000000229 0.000000352 0.000000110 31 6 -0.000000376 -0.000000454 -0.000000325 32 1 -0.000003567 0.000003521 0.000002890 33 1 -0.000003094 0.000001237 0.000001566 34 1 0.000000592 0.000000958 -0.000000282 35 1 0.000000348 -0.000002348 -0.000001156 36 1 -0.000000187 -0.000004231 -0.000001879 37 1 -0.000000559 -0.000003072 -0.000001166 38 1 -0.000000465 -0.000001818 -0.000000708 39 1 0.000002174 0.000001803 0.000000077 40 1 0.000001832 0.000000654 -0.000000230 41 1 0.000001175 0.000002612 0.000000872 42 1 0.000000589 0.000002100 0.000000748 43 1 -0.000000731 -0.000000387 0.000000108 44 1 -0.000002295 -0.000001274 0.000000509 45 1 -0.000002072 -0.000000855 0.000000122 46 1 0.000003000 -0.000000190 -0.000000977 47 1 0.000003160 -0.000001742 -0.000001811 48 1 0.000002603 -0.000000605 -0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000937 RMS 0.000000204 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 20 38 40 DE= -2.96D-11 DEPred=-1.69D-10 R= 1.75D-01 Trust test= 1.75D-01 RLast= 4.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00245 0.00340 0.00431 0.00611 Eigenvalues --- 0.00872 0.01002 0.01249 0.01288 0.01649 Eigenvalues --- 0.01718 0.01808 0.01896 0.02088 0.02101 Eigenvalues --- 0.02151 0.02159 0.02191 0.02193 0.02200 Eigenvalues --- 0.02207 0.02211 0.02224 0.02232 0.02238 Eigenvalues --- 0.02264 0.02268 0.02286 0.02304 0.02415 Eigenvalues --- 0.02439 0.02491 0.03396 0.04058 0.04640 Eigenvalues --- 0.04783 0.05173 0.05505 0.05552 0.05664 Eigenvalues --- 0.05859 0.06038 0.06545 0.06882 0.07459 Eigenvalues --- 0.07849 0.08401 0.08796 0.09606 0.12695 Eigenvalues --- 0.15047 0.15473 0.15907 0.15966 0.15981 Eigenvalues --- 0.15994 0.15999 0.16002 0.16005 0.16007 Eigenvalues --- 0.16032 0.16071 0.16185 0.17008 0.17206 Eigenvalues --- 0.18800 0.19759 0.21051 0.22021 0.22081 Eigenvalues --- 0.22861 0.22905 0.23321 0.23571 0.23968 Eigenvalues --- 0.24585 0.24749 0.24853 0.24912 0.24968 Eigenvalues --- 0.25163 0.25365 0.25870 0.26267 0.27485 Eigenvalues --- 0.28987 0.29356 0.29507 0.30670 0.31073 Eigenvalues --- 0.32127 0.33234 0.34285 0.34540 0.34632 Eigenvalues --- 0.34708 0.34826 0.34963 0.35362 0.35458 Eigenvalues --- 0.35493 0.35512 0.35544 0.35559 0.35596 Eigenvalues --- 0.35667 0.35833 0.36048 0.36092 0.38051 Eigenvalues --- 0.38684 0.39982 0.40370 0.42117 0.42548 Eigenvalues --- 0.43529 0.43654 0.45818 0.45895 0.46559 Eigenvalues --- 0.46933 0.47185 0.47227 0.47550 0.47873 Eigenvalues --- 0.48058 0.48956 0.50387 0.51503 0.52271 Eigenvalues --- 0.53556 0.53898 0.54444 0.56212 0.60017 Eigenvalues --- 0.64825 0.66481 1.30064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.98202672D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65972 0.34028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.115550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962867 7.941677 6.658594 2 9 0 -2.021697 10.798216 2.891782 3 9 0 2.340165 9.548766 -0.065736 4 8 0 1.107786 8.410812 4.429561 5 7 0 1.137117 11.162263 5.060784 6 7 0 2.176251 10.890429 5.875278 7 7 0 2.718731 12.534307 4.423060 8 7 0 -0.480992 7.355506 6.489420 9 7 0 3.709317 4.232310 12.048017 10 6 0 3.097570 11.737438 5.457403 11 6 0 1.479962 12.138132 4.199635 12 6 0 -0.086317 10.389864 5.134540 13 6 0 -0.045577 9.171309 4.177170 14 6 0 -1.328647 8.303229 4.362003 15 6 0 -1.298310 7.074209 3.443596 16 6 0 -1.460451 7.856823 5.794843 17 6 0 -2.194789 7.253661 8.031963 18 6 0 -0.875199 7.013570 7.768236 19 6 0 2.936685 4.705255 11.327133 20 6 0 0.108123 6.427768 8.697544 21 6 0 -0.141848 6.380007 10.075020 22 6 0 0.780156 5.813348 10.940738 23 6 0 1.975525 5.291964 10.432135 24 6 0 2.241549 5.342659 9.059766 25 6 0 1.310135 5.908392 8.201736 26 6 0 0.055299 9.666602 2.739415 27 6 0 1.169654 9.361775 1.958935 28 6 0 1.256991 9.855268 0.666165 29 6 0 0.273918 10.652387 0.102192 30 6 0 -0.842608 10.962898 0.872029 31 6 0 -0.929579 10.468177 2.162360 32 1 0 4.074024 11.786719 5.917600 33 1 0 0.802401 12.521208 3.448708 34 1 0 0.991282 7.991007 5.300422 35 1 0 -2.195754 8.921216 4.114652 36 1 0 -2.751483 7.047843 8.934002 37 1 0 -1.055088 6.804000 10.478672 38 1 0 0.586008 5.779411 12.006714 39 1 0 3.170494 4.938046 8.674141 40 1 0 1.505513 5.945638 7.136334 41 1 0 1.963381 8.748356 2.365257 42 1 0 0.385682 11.017533 -0.911554 43 1 0 -1.644743 11.582280 0.488377 44 1 0 -0.932477 11.037354 4.898135 45 1 0 -0.174716 10.048373 6.167511 46 1 0 -0.407976 6.477760 3.652726 47 1 0 -2.184005 6.456655 3.607622 48 1 0 -1.277952 7.380588 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820217 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664642 4.225886 4.798062 0.000000 5 N 5.452985 3.849052 5.507441 2.823080 0.000000 6 N 5.976559 5.150972 6.092830 3.062713 1.347996 7 N 7.640054 5.275460 5.404264 4.427007 2.188766 8 N 2.555762 5.212390 7.465882 2.807295 4.376149 9 N 9.344695 12.640896 13.299710 9.070210 10.171622 10 C 7.251177 5.802709 5.989075 4.010254 2.081228 11 C 6.587522 3.970827 5.063414 3.752904 1.345897 12 C 4.073194 2.990385 5.799839 2.416510 1.448734 13 C 4.022442 2.864280 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883572 2.439742 3.839578 15 C 3.722831 3.833538 5.628263 2.923685 5.025812 16 C 1.735085 4.170677 7.187054 2.960868 4.267568 17 C 1.717397 6.246221 9.560651 5.022280 5.933521 18 C 2.539891 6.278360 8.839508 4.126895 5.347090 19 C 8.189896 11.526702 12.394067 8.040679 9.175976 20 C 3.984999 7.572570 9.566489 4.811181 6.058077 21 C 4.697757 8.640214 10.910378 6.128373 7.046154 22 C 6.072623 9.873447 11.727295 7.017804 7.956894 23 C 6.756353 10.156452 11.333959 6.819904 8.000922 24 C 6.293367 9.272669 10.048675 5.669020 7.146987 25 C 4.977357 7.950289 9.091996 4.531265 6.123617 26 C 5.238765 2.370164 3.619858 2.354003 2.965820 27 C 6.417259 3.621917 2.346136 2.648047 3.586681 28 C 7.574843 4.073366 1.342717 4.033840 4.586423 29 C 7.798150 3.615651 2.348522 4.944302 5.058925 30 C 6.863499 2.344520 3.606829 4.793038 4.637318 31 C 5.543788 1.354143 4.062138 3.677473 3.626823 32 H 8.053028 6.876810 6.619291 4.733876 3.122420 33 H 6.741863 3.354757 4.852984 4.236825 2.134843 34 H 4.181191 4.770745 5.748196 0.973760 3.183640 35 H 2.831890 2.246961 6.200325 3.357537 4.126196 36 H 2.453793 7.148867 10.638364 6.086183 6.859408 37 H 4.418928 8.628382 11.412538 6.622055 7.290661 38 H 6.772908 10.727092 12.768287 8.038020 8.804815 39 H 7.120557 9.733247 9.916331 5.859294 7.478760 40 H 4.917197 7.348805 8.096233 3.682647 5.626438 41 H 6.584178 4.512205 2.586957 2.259941 3.711539 42 H 8.830675 4.506544 2.587024 5.986981 6.021165 43 H 7.284437 2.556014 4.507962 5.759128 5.368619 44 H 4.099380 2.295438 6.129119 3.358713 2.079730 45 H 3.528897 3.834579 6.740000 2.710513 2.046094 46 H 4.207822 4.674341 5.550704 2.576373 5.129767 47 H 3.481429 4.403171 6.597183 3.915380 5.940056 48 H 4.618353 3.532677 4.883504 3.300183 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464728 6.428690 0.000000 9 N 9.207798 11.315669 7.629616 0.000000 10 C 1.319421 1.359553 5.750869 10.006866 0.000000 11 C 2.202126 1.319630 5.653491 11.360860 2.087868 12 C 2.432791 3.601823 3.346461 10.005922 3.472367 13 C 3.282600 4.360231 2.972074 10.022134 4.254808 14 C 4.611715 5.855511 2.478428 10.051283 5.708335 15 C 5.705190 6.848988 3.166099 10.353201 6.717506 16 C 4.736543 6.420764 1.301190 8.886269 5.995715 17 C 6.081395 8.065487 2.308010 7.753433 7.398762 18 C 5.284381 7.388171 1.381191 6.860738 6.590734 19 C 8.279938 10.440679 6.489053 1.157718 9.161398 20 C 5.670775 7.897867 2.466489 5.386492 6.901297 21 C 6.584476 8.831928 3.731373 4.830817 7.779349 22 C 7.306485 9.560830 4.876779 3.507953 8.398346 23 C 7.221361 9.439962 5.083079 2.596146 8.218947 24 C 6.397108 8.570096 4.250937 3.509538 7.389384 25 C 5.566261 7.756629 2.869548 4.833135 6.686110 26 C 3.978671 4.260547 4.437489 11.381276 4.575066 27 C 4.322934 4.305405 5.222552 11.599607 4.647571 28 C 5.389940 4.840268 6.571126 12.929738 5.466832 29 C 6.083096 5.309297 7.227448 13.990071 6.150499 30 C 5.843907 5.268992 6.685740 13.817508 6.095126 31 C 4.859036 4.763384 5.349149 12.575039 5.355956 32 H 2.099207 2.151594 6.380502 9.735713 1.080589 33 H 3.230347 2.149850 6.130049 12.292441 3.149119 34 H 3.184535 4.939172 1.996289 8.188135 4.300795 35 H 5.108036 6.107513 3.321352 10.945044 6.144377 36 H 6.957286 8.965106 3.350487 7.704950 8.263804 37 H 6.952100 9.151424 4.067908 5.637020 8.172914 38 H 8.139158 10.377328 5.836360 3.485727 9.203233 39 H 6.652294 8.716591 4.893921 3.488758 7.522264 40 H 5.146952 7.228023 2.520403 5.649502 6.236859 41 H 4.117528 4.374761 4.992366 10.825840 4.447737 42 H 7.020212 6.016796 8.302770 15.001209 6.959613 43 H 6.640584 5.952142 7.431854 14.707593 6.870577 44 H 3.261991 3.974655 4.036339 10.907598 4.128459 45 H 2.514260 4.194641 2.729279 9.137432 3.750340 46 H 5.575806 6.859408 2.970287 9.616395 6.573426 47 H 6.619097 7.851089 3.465970 10.531820 7.694374 48 H 6.029970 6.829787 4.171013 11.311891 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336137 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956441 2.519247 1.506547 2.483372 17 C 7.214470 4.761983 4.812059 3.914129 4.678567 18 C 6.674042 4.354085 4.270815 3.670322 4.345712 19 C 10.400525 8.933171 8.942119 8.924770 9.257282 20 C 7.397390 5.332074 5.290030 4.937467 5.477217 21 C 8.384892 6.363205 6.525738 6.143764 6.767208 22 C 9.270117 7.443602 7.596287 7.343454 7.881429 23 C 9.271443 7.635725 7.632742 7.538686 7.920485 24 C 8.389240 6.804458 6.612809 6.601535 6.860775 25 C 7.406438 5.607261 5.355531 5.238509 5.550046 26 C 3.204741 2.505950 1.524018 2.531182 3.008094 27 C 3.581227 3.566356 2.536460 3.624467 3.678047 28 C 4.212671 4.696450 3.806789 4.770070 4.688068 29 C 4.522281 5.052050 4.347542 5.121791 5.142008 30 C 4.224744 4.366845 3.843047 4.414746 4.684285 31 C 3.570032 3.090481 2.553975 3.112022 3.646443 32 H 3.131143 4.457895 5.180790 6.613882 7.562435 33 H 1.081539 2.859104 3.531508 4.813192 5.838049 34 H 4.318470 2.635006 1.931290 2.521941 3.087159 35 H 4.885352 2.765290 2.165576 1.093144 2.160361 36 H 8.138206 5.719102 5.870135 4.950114 5.679521 37 H 8.620078 6.508202 6.806775 6.303663 7.044464 38 H 10.108559 8.302715 8.556029 8.275094 8.863078 39 H 8.644092 7.270345 6.963215 7.082462 7.203610 40 H 6.853600 5.127597 4.644080 4.613850 4.771940 41 H 3.884484 3.816378 2.738217 3.875898 3.821546 42 H 5.345788 6.096885 5.430437 6.173878 6.111707 43 H 4.883256 5.043548 4.687997 5.084984 5.401485 44 H 2.742166 1.091383 2.188266 2.814219 4.237457 45 H 3.313244 1.091540 2.178847 2.763502 4.186625 46 H 5.991930 4.195688 2.767956 2.164035 1.091870 47 H 6.786332 4.711890 3.502371 2.170383 1.092123 48 H 5.787558 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737791 6.609428 5.703028 0.000000 20 C 3.595594 2.535449 1.474347 4.228776 0.000000 21 C 4.715889 3.025214 2.502090 3.721552 1.400788 22 C 5.972967 4.402927 3.774321 2.455155 2.420962 23 C 6.315767 5.196210 4.264612 1.438428 2.790349 24 C 5.539454 4.938562 3.764852 2.455697 2.420779 25 C 4.155198 3.758066 2.486971 3.723077 1.400146 26 C 3.861145 6.236685 5.761375 10.327935 6.781750 27 C 4.888407 7.255707 6.591166 10.609841 7.425908 28 C 6.138535 8.540382 7.941089 11.958271 8.807423 29 C 6.574914 8.973691 8.563276 12.979138 9.578882 30 C 5.853506 8.176276 7.947070 12.757364 9.094503 31 C 4.505100 6.810734 6.585067 11.495753 7.753087 32 H 6.788930 8.019798 7.120577 8.983525 7.223214 33 H 5.690460 7.598449 7.197690 11.301056 8.072318 34 H 2.504686 4.260990 3.244879 7.134564 3.842411 35 H 2.120529 4.257472 4.328008 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600761 2.935601 37 H 4.817781 2.736329 2.724472 4.588994 2.160331 38 H 6.862286 5.069999 4.650051 2.672326 3.405781 39 H 6.185084 5.878836 4.636388 2.673430 3.405573 40 H 3.774807 4.025582 2.684692 4.598870 2.150006 41 H 4.927426 7.185823 6.345014 9.879738 6.994639 42 H 7.640292 10.040521 9.641592 14.004925 10.652594 43 H 6.486260 8.714653 8.629117 13.629438 9.850480 44 H 3.346434 5.072538 4.942833 9.818243 6.063550 45 H 2.568051 3.920114 3.501861 8.053039 4.426042 46 H 2.756480 4.792957 4.176459 8.557164 5.071395 47 H 2.695911 4.495568 4.397026 9.427604 5.582293 48 H 3.437557 5.712122 5.400466 10.232188 6.522804 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040626 9.090362 9.055533 7.963857 6.748015 27 C 8.745388 9.665186 9.434401 8.229463 7.135697 28 C 10.127228 11.051305 10.803436 9.580477 8.506791 29 C 10.857412 11.880516 11.761689 10.597308 9.443615 30 C 10.304804 11.424978 11.467214 10.398949 9.160073 31 C 8.941131 10.082189 10.179489 9.159760 7.891896 32 H 8.018120 8.471283 8.183311 7.399804 6.885572 33 H 9.083719 10.056162 10.119607 9.224245 8.159560 34 H 5.164889 6.049788 5.881160 4.765457 3.585607 35 H 6.797224 8.069097 8.395334 7.546515 6.170302 36 H 2.925427 4.245402 5.260430 5.277673 4.281507 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335557 9.140742 8.776180 7.516157 6.523544 42 H 11.936906 12.950520 12.805820 11.622206 10.488565 43 H 11.010270 12.182469 12.310676 11.291805 10.020989 44 H 7.008288 8.169235 8.490650 7.734544 6.499950 45 H 5.359721 6.452202 6.740474 6.028866 4.845854 46 H 6.428548 7.414055 7.283377 6.127358 4.895874 47 H 6.782589 7.935659 8.076644 7.110020 5.797887 48 H 7.827486 8.928384 8.918392 7.807353 6.525329 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544899 5.476016 6.264483 7.038927 7.092936 33 H 3.034804 3.512309 3.880262 3.869233 3.431277 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741190 4.020844 4.968498 5.019569 4.063752 36 H 7.287581 8.329535 9.607634 10.007330 9.163343 37 H 8.326077 9.169385 10.532865 11.146645 10.470395 38 H 10.063535 10.683251 12.069420 12.867049 12.364897 39 H 8.202722 8.286539 9.590008 10.701502 10.643156 40 H 5.939831 6.211945 7.563733 8.552746 8.362301 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983142 4.909243 4.960309 4.027797 45 H 3.456949 4.471114 5.687871 6.111808 5.415216 46 H 3.349250 3.698025 4.806166 5.522571 5.295058 47 H 4.008992 4.733383 5.660670 5.994463 5.439580 48 H 2.668673 3.179044 3.942079 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393468 0.000000 33 H 2.978151 4.163943 0.000000 34 H 4.435483 4.928655 4.897678 0.000000 35 H 2.794232 7.125437 4.732057 3.525413 0.000000 36 H 7.802124 8.839863 8.525037 5.301014 5.200432 37 H 9.088619 8.481666 9.249709 5.693056 6.803269 38 H 11.008762 9.237495 10.896702 7.073171 8.938332 39 H 9.476087 7.437688 9.508804 5.044949 8.090191 40 H 7.150066 6.496214 7.571729 2.796165 5.628855 41 H 3.371672 5.128899 4.093428 3.183355 4.515382 42 H 3.388311 7.799543 4.631046 6.936517 6.026700 43 H 2.134222 7.888128 3.953943 6.557564 4.531528 44 H 2.794358 5.163905 2.704157 3.625316 2.586070 45 H 4.097229 4.597401 3.802836 2.518760 3.093430 46 H 4.291467 7.307738 6.166839 2.638701 3.062679 47 H 4.444622 8.538648 6.761854 3.911809 2.516202 48 H 3.115902 7.775862 5.644772 3.736522 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307211 0.000000 38 H 4.710555 2.465338 0.000000 39 H 6.291946 4.959200 4.300408 0.000000 40 H 4.750630 4.297056 4.959206 2.480373 0.000000 41 H 8.262572 8.872383 10.181822 7.468440 5.552301 42 H 11.069562 12.229756 13.941295 11.687638 9.578447 43 H 9.649589 11.089889 13.088989 11.590474 9.267749 44 H 5.959295 7.005620 8.971268 8.264027 6.072800 45 H 4.826632 5.466912 7.273172 6.602202 4.538086 46 H 5.805936 6.864308 8.441849 6.355373 4.010002 47 H 5.389050 6.971832 8.869971 7.526383 5.130837 48 H 6.710905 8.106945 9.920525 8.073298 5.681890 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957384 4.500026 0.000000 45 H 4.551773 7.167041 6.063531 1.778651 0.000000 46 H 3.526545 6.486300 6.131788 4.755633 4.373538 47 H 4.898589 6.915768 6.024327 4.920828 4.846721 48 H 3.518229 5.189463 4.628738 4.444697 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455055987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000064 0.000026 -0.000022 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2425 2168. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000006 -0.000003830 -0.000001789 2 9 -0.000000998 -0.000001539 -0.000000385 3 9 0.000001640 0.000003760 0.000001241 4 8 0.000000702 0.000001017 0.000000356 5 7 -0.000002273 0.000001072 0.000001362 6 7 -0.000002496 0.000001564 0.000001839 7 7 -0.000003409 0.000002755 0.000002289 8 7 0.000000780 -0.000001096 -0.000000854 9 7 0.000001189 0.000001332 0.000000259 10 6 -0.000003639 0.000002768 0.000002206 11 6 -0.000002757 0.000001652 0.000001635 12 6 -0.000001779 -0.000000494 0.000000350 13 6 -0.000000153 0.000000171 -0.000000081 14 6 0.000000609 -0.000001324 -0.000000853 15 6 0.000002413 -0.000001002 -0.000001211 16 6 0.000000501 -0.000001749 -0.000001133 17 6 0.000000053 -0.000003181 -0.000001622 18 6 0.000000340 -0.000002119 -0.000000924 19 6 0.000001179 0.000000566 0.000000064 20 6 0.000000584 -0.000001293 -0.000000783 21 6 -0.000000078 -0.000001940 -0.000000913 22 6 0.000000033 -0.000001317 -0.000000605 23 6 0.000000830 0.000000117 -0.000000331 24 6 0.000001599 0.000000744 -0.000000132 25 6 0.000001278 0.000000140 -0.000000396 26 6 0.000000089 0.000000560 0.000000238 27 6 0.000000811 0.000001976 0.000000619 28 6 0.000000889 0.000002450 0.000000985 29 6 0.000000377 0.000001651 0.000000648 30 6 -0.000000269 0.000000301 0.000000183 31 6 -0.000000457 -0.000000221 0.000000127 32 1 -0.000003547 0.000003597 0.000002785 33 1 -0.000003077 0.000001152 0.000001499 34 1 0.000000637 0.000000708 0.000000191 35 1 0.000000247 -0.000002131 -0.000001049 36 1 -0.000000135 -0.000004159 -0.000001948 37 1 -0.000000642 -0.000003038 -0.000001214 38 1 -0.000000356 -0.000001868 -0.000000745 39 1 0.000002093 0.000001841 0.000000189 40 1 0.000001809 0.000000668 -0.000000282 41 1 0.000001254 0.000002599 0.000000836 42 1 0.000000506 0.000002101 0.000000818 43 1 -0.000000696 -0.000000380 0.000000039 44 1 -0.000002251 -0.000001038 0.000000191 45 1 -0.000001864 -0.000000800 0.000000272 46 1 0.000002897 -0.000000202 -0.000001011 47 1 0.000002950 -0.000001909 -0.000001856 48 1 0.000002581 -0.000000629 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004159 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000062 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 38 41 DE= -2.59D-11 DEPred=-5.12D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00143 0.00169 0.00368 0.00432 0.00641 Eigenvalues --- 0.00788 0.00972 0.01255 0.01457 0.01638 Eigenvalues --- 0.01719 0.01802 0.01880 0.02044 0.02101 Eigenvalues --- 0.02150 0.02159 0.02183 0.02192 0.02200 Eigenvalues --- 0.02205 0.02211 0.02227 0.02232 0.02235 Eigenvalues --- 0.02264 0.02265 0.02280 0.02322 0.02428 Eigenvalues --- 0.02439 0.02489 0.03428 0.03938 0.04593 Eigenvalues --- 0.04826 0.04980 0.05381 0.05528 0.05664 Eigenvalues --- 0.05852 0.06142 0.06369 0.06865 0.07701 Eigenvalues --- 0.07823 0.08333 0.08845 0.09457 0.12726 Eigenvalues --- 0.13880 0.15367 0.15931 0.15968 0.15992 Eigenvalues --- 0.15995 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16038 0.16057 0.16282 0.16872 0.17102 Eigenvalues --- 0.18718 0.19765 0.20794 0.21995 0.22098 Eigenvalues --- 0.22777 0.22888 0.23306 0.23616 0.24011 Eigenvalues --- 0.24524 0.24706 0.24825 0.24961 0.25013 Eigenvalues --- 0.25163 0.25332 0.25963 0.26301 0.26849 Eigenvalues --- 0.28060 0.29466 0.29517 0.30259 0.30732 Eigenvalues --- 0.33045 0.33205 0.34332 0.34538 0.34629 Eigenvalues --- 0.34720 0.34924 0.35050 0.35358 0.35465 Eigenvalues --- 0.35493 0.35495 0.35544 0.35588 0.35591 Eigenvalues --- 0.35673 0.35830 0.36042 0.36119 0.38225 Eigenvalues --- 0.38615 0.39676 0.40806 0.42533 0.42663 Eigenvalues --- 0.43107 0.43599 0.45817 0.46028 0.46458 Eigenvalues --- 0.46823 0.47203 0.47315 0.47449 0.47819 Eigenvalues --- 0.48039 0.48445 0.50257 0.51901 0.52790 Eigenvalues --- 0.53614 0.53998 0.54985 0.56662 0.60006 Eigenvalues --- 0.64685 0.66963 1.30038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.56388846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59230 0.40770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 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0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D104 3.13470 0.00000 -0.00000 0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 0.00000 -3.13027 D108 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.189319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962878 7.941656 6.658586 2 9 0 -2.021700 10.798227 2.891786 3 9 0 2.340151 9.548765 -0.065744 4 8 0 1.107774 8.410801 4.429548 5 7 0 1.137133 11.162239 5.060788 6 7 0 2.176252 10.890398 5.875298 7 7 0 2.718774 12.534258 4.423075 8 7 0 -0.480996 7.355514 6.489419 9 7 0 3.709337 4.232362 12.048025 10 6 0 3.097587 11.737393 5.457430 11 6 0 1.480001 12.138100 4.199639 12 6 0 -0.086313 10.389858 5.134537 13 6 0 -0.045585 9.171305 4.177164 14 6 0 -1.328659 8.303231 4.362000 15 6 0 -1.298331 7.074212 3.443591 16 6 0 -1.460458 7.856823 5.794840 17 6 0 -2.194796 7.253649 8.031956 18 6 0 -0.875203 7.013568 7.768232 19 6 0 2.936700 4.705295 11.327137 20 6 0 0.108123 6.427775 8.697542 21 6 0 -0.141868 6.379973 10.075013 22 6 0 0.780141 5.813324 10.940732 23 6 0 1.975535 5.291991 10.432137 24 6 0 2.241579 5.342727 9.059774 25 6 0 1.310160 5.908449 8.201742 26 6 0 0.055289 9.666601 2.739410 27 6 0 1.169641 9.361772 1.958927 28 6 0 1.256979 9.855270 0.666160 29 6 0 0.273910 10.652396 0.102191 30 6 0 -0.842613 10.962910 0.872031 31 6 0 -0.929586 10.468185 2.162361 32 1 0 4.074036 11.786664 5.917639 33 1 0 0.802455 12.521178 3.448700 34 1 0 0.991275 7.991002 5.300413 35 1 0 -2.195765 8.921221 4.114655 36 1 0 -2.751491 7.047827 8.933993 37 1 0 -1.055129 6.803924 10.478661 38 1 0 0.585976 5.779355 12.006705 39 1 0 3.170543 4.938155 8.674153 40 1 0 1.505554 5.945726 7.136344 41 1 0 1.963366 8.748347 2.365245 42 1 0 0.385673 11.017546 -0.911554 43 1 0 -1.644745 11.582298 0.488382 44 1 0 -0.932463 11.037361 4.898132 45 1 0 -0.174719 10.048365 6.167506 46 1 0 -0.408005 6.477752 3.652721 47 1 0 -2.184033 6.456668 3.607613 48 1 0 -1.277969 7.380594 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820227 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664645 4.225887 4.798059 0.000000 5 N 5.453000 3.849065 5.507439 2.823073 0.000000 6 N 5.976560 5.150984 6.092850 3.062717 1.347996 7 N 7.640070 5.275485 5.404259 4.426992 2.188767 8 N 2.555762 5.212389 7.465882 2.807292 4.376127 9 N 9.344698 12.640889 13.299707 9.070208 10.171574 10 C 7.251181 5.802729 5.989095 4.010251 2.081227 11 C 6.587544 3.970850 5.063398 3.752888 1.345897 12 C 4.073210 2.990387 5.799835 2.416510 1.448735 13 C 4.022448 2.864280 4.882262 1.404386 2.478595 14 C 2.841780 2.977724 5.883574 2.439742 3.839579 15 C 3.722817 3.833541 5.628268 2.923684 5.025812 16 C 1.735085 4.170680 7.187054 2.960866 4.267562 17 C 1.717396 6.246226 9.560651 5.022281 5.933521 18 C 2.539892 6.278361 8.839509 4.126896 5.347076 19 C 8.189898 11.526695 12.394064 8.040677 9.175931 20 C 3.985000 7.572569 9.566489 4.811181 6.058052 21 C 4.697757 8.640224 10.910390 6.128388 7.046160 22 C 6.072624 9.873454 11.727305 7.017817 7.956889 23 C 6.756355 10.156447 11.333957 6.819902 8.000883 24 C 6.293370 9.272653 10.048659 5.669002 7.146917 25 C 4.977360 7.950273 9.091981 4.531244 6.123548 26 C 5.238770 2.370164 3.619858 2.354002 2.965824 27 C 6.417261 3.621917 2.346136 2.648045 3.586681 28 C 7.574846 4.073366 1.342718 4.033838 4.586424 29 C 7.798155 3.615650 2.348523 4.944300 5.058930 30 C 6.863506 2.344520 3.606829 4.793036 4.637328 31 C 5.543795 1.354142 4.062138 3.677472 3.626833 32 H 8.053027 6.876830 6.619322 4.733875 3.122419 33 H 6.741893 3.354782 4.852944 4.236801 2.134842 34 H 4.181196 4.770745 5.748194 0.973760 3.183621 35 H 2.831889 2.246967 6.200330 3.357538 4.126202 36 H 2.453792 7.148871 10.638364 6.086185 6.859410 37 H 4.418927 8.628406 11.412562 6.622082 7.290698 38 H 6.772908 10.727105 12.768305 8.038040 8.804827 39 H 7.120561 9.733221 9.916304 5.859263 7.478663 40 H 4.917202 7.348779 8.096203 3.682603 5.626338 41 H 6.584179 4.512206 2.586957 2.259939 3.711535 42 H 8.830680 4.506544 2.587024 5.986979 6.021170 43 H 7.284447 2.556015 4.507961 5.759127 5.368630 44 H 4.099411 2.295440 6.129110 3.358713 2.079731 45 H 3.528911 3.834576 6.739999 2.710517 2.046093 46 H 4.207804 4.674348 5.550717 2.576378 5.129768 47 H 3.481411 4.403169 6.597187 3.915381 5.940056 48 H 4.618344 3.532679 4.883506 3.300176 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464697 6.428662 0.000000 9 N 9.207733 11.315589 7.629618 0.000000 10 C 1.319421 1.359553 5.750837 10.006781 0.000000 11 C 2.202126 1.319630 5.653471 11.360800 2.087867 12 C 2.432791 3.601825 3.346450 10.005900 3.472367 13 C 3.282606 4.360230 2.972071 10.022128 4.254812 14 C 4.611714 5.855513 2.478429 10.051286 5.708335 15 C 5.705191 6.848987 3.166107 10.353219 6.717507 16 C 4.736529 6.420756 1.301190 8.886271 5.995702 17 C 6.081380 8.065483 2.308009 7.753436 7.398747 18 C 5.284353 7.388150 1.381192 6.860739 6.590704 19 C 8.279875 10.440605 6.489055 1.157718 9.161318 20 C 5.670734 7.897829 2.466489 5.386494 6.901251 21 C 6.584468 8.831925 3.731377 4.830817 7.779337 22 C 7.306465 9.560811 4.876783 3.507952 8.398318 23 C 7.221304 9.439897 5.083080 2.596147 8.218875 24 C 6.397015 8.569995 4.250935 3.509540 7.389275 25 C 5.566172 7.756536 2.869545 4.833137 6.686010 26 C 3.978687 4.260555 4.437487 11.381271 4.575083 27 C 4.322953 4.305403 5.222550 11.599603 4.647588 28 C 5.389960 4.840272 6.571125 12.929734 5.466854 29 C 6.083117 5.309313 7.227447 13.990066 6.150525 30 C 5.843927 5.269015 6.685740 13.817502 6.095152 31 C 4.859052 4.763403 5.349148 12.575032 5.355977 32 H 2.099207 2.151593 6.380466 9.735610 1.080589 33 H 3.230347 2.149850 6.130033 12.292389 3.149119 34 H 3.184519 4.939145 1.996287 8.188132 4.300773 35 H 5.108039 6.107525 3.321351 10.945044 6.144384 36 H 6.957271 8.965105 3.350487 7.704956 8.263791 37 H 6.952125 9.151459 4.067916 5.637018 8.172939 38 H 8.139158 10.377330 5.836365 3.485725 9.203228 39 H 6.652173 8.716452 4.893918 3.488761 7.522118 40 H 5.146829 7.227896 2.520396 5.649503 6.236723 41 H 4.117545 4.374749 4.992364 10.825838 4.447748 42 H 7.020234 6.016813 8.302770 15.001204 6.959642 43 H 6.640603 5.952171 7.431854 14.707587 6.870605 44 H 3.261988 3.974659 4.036337 10.907580 4.128458 45 H 2.514253 4.194640 2.729264 9.137411 3.750335 46 H 5.575811 6.859406 2.970294 9.616414 6.573429 47 H 6.619097 7.851089 3.465986 10.531852 7.694374 48 H 6.029973 6.829786 4.171018 11.311905 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756170 2.548382 1.560127 0.000000 15 C 5.825264 3.914307 2.550549 1.534563 0.000000 16 C 5.433258 2.956440 2.519247 1.506546 2.483372 17 C 7.214475 4.761990 4.812061 3.914127 4.678562 18 C 6.674029 4.354082 4.270816 3.670323 4.345715 19 C 10.400471 8.933151 8.942114 8.924773 9.257298 20 C 7.397364 5.332065 5.290029 4.937469 5.477225 21 C 8.384897 6.363220 6.525751 6.143770 6.767210 22 C 9.270110 7.443609 7.596296 7.343459 7.881435 23 C 9.271396 7.635708 7.632738 7.538689 7.920498 24 C 8.389160 6.804418 6.612791 6.601535 6.860795 25 C 7.406364 5.607220 5.355511 5.238508 5.550066 26 C 3.204743 2.505949 1.524017 2.531183 3.008096 27 C 3.581216 3.566354 2.536459 3.624469 3.678050 28 C 4.212662 4.696447 3.806787 4.770072 4.688072 29 C 4.522284 5.052048 4.347541 5.121794 5.142013 30 C 4.224758 4.366844 3.843046 4.414750 4.684290 31 C 3.570046 3.090481 2.553974 3.112025 3.646447 32 H 3.131142 4.457895 5.180795 6.613882 7.562437 33 H 1.081539 2.859104 3.531499 4.813195 5.838045 34 H 4.318446 2.635000 1.931291 2.521944 3.087165 35 H 4.885365 2.765293 2.165577 1.093144 2.160360 36 H 8.138213 5.719110 5.870137 4.950112 5.679515 37 H 8.620118 6.508241 6.806801 6.303673 7.044460 38 H 10.108570 8.302735 8.556045 8.275100 8.863080 39 H 8.643982 7.270287 6.963186 7.082459 7.203635 40 H 6.853494 5.127532 4.644043 4.613846 4.771968 41 H 3.884465 3.816376 2.738216 3.875899 3.821548 42 H 5.345791 6.096882 5.430436 6.173881 6.111713 43 H 4.883276 5.043548 4.687997 5.084989 5.401491 44 H 2.742171 1.091383 2.188267 2.814228 4.237464 45 H 3.313245 1.091540 2.178847 2.763499 4.186623 46 H 5.991929 4.195692 2.767962 2.164036 1.091870 47 H 6.786333 4.711891 3.502371 2.170382 1.092123 48 H 5.787557 4.240164 2.810758 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420963 23 C 6.315769 5.196213 4.264613 1.438429 2.790350 24 C 5.539454 4.938568 3.764853 2.455698 2.420780 25 C 4.155197 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236687 5.761376 10.327931 6.781749 27 C 4.888407 7.255708 6.591167 10.609837 7.425907 28 C 6.138535 8.540383 7.941090 11.958267 8.807423 29 C 6.574915 8.973693 8.563277 12.979133 9.578881 30 C 5.853508 8.176279 7.947072 12.757359 9.094502 31 C 4.505101 6.810737 6.585068 11.495747 7.753086 32 H 6.788914 8.019777 7.120541 8.983429 7.223159 33 H 5.690462 7.598461 7.197684 11.301010 8.072298 34 H 2.504687 4.260993 3.244881 7.134561 3.842411 35 H 2.120529 4.257469 4.328008 9.804904 5.703335 36 H 3.489344 1.079789 2.209214 6.600767 2.935604 37 H 4.817787 2.736322 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185082 5.878843 4.636389 2.673431 3.405574 40 H 3.774805 4.025590 2.684693 4.598870 2.150006 41 H 4.927424 7.185823 6.345014 9.879735 6.994638 42 H 7.640293 10.040523 9.641594 14.004921 10.652594 43 H 6.486264 8.714658 8.629120 13.629433 9.850481 44 H 3.346444 5.072555 4.942840 9.818228 6.063549 45 H 2.568046 3.920118 3.501856 8.053020 4.426032 46 H 2.756477 4.792947 4.176459 8.557180 5.071401 47 H 2.695915 4.495565 4.397036 9.427634 5.582310 48 H 3.437557 5.712118 5.400468 10.232201 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407780 1.387012 0.000000 26 C 8.040638 9.090371 9.055529 7.963840 6.747998 27 C 8.745400 9.665196 9.434398 8.229447 7.135680 28 C 10.127240 11.051314 10.803433 9.580462 8.506775 29 C 10.857423 11.880525 11.761686 10.597292 9.443600 30 C 10.304816 11.424986 11.467210 10.398934 9.160058 31 C 8.941143 10.082197 10.179484 9.159744 7.891880 32 H 8.018099 8.471246 8.183225 7.399678 6.885459 33 H 9.083731 10.056160 10.119568 9.224174 8.159495 34 H 5.164904 6.049798 5.881158 4.765440 3.585586 35 H 6.797227 8.069100 8.395334 7.546512 6.170299 36 H 2.925421 4.245400 5.260435 5.277683 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140753 8.776178 7.516140 6.523526 42 H 11.936918 12.950529 12.805817 11.622191 10.488551 43 H 11.010282 12.182478 12.310673 11.291790 10.020976 44 H 7.008309 8.169247 8.490639 7.734511 6.499918 45 H 5.359738 6.452210 6.740457 6.028826 4.845811 46 H 6.428548 7.414059 7.283391 6.127381 4.895895 47 H 6.782594 7.935670 8.076671 7.110061 5.797926 48 H 7.827488 8.928389 8.918402 7.807368 6.525342 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384655 32 H 5.544919 5.476039 6.264513 7.038960 7.092966 33 H 3.034791 3.512278 3.880231 3.869216 3.431278 34 H 3.200381 3.616124 5.002239 5.883803 5.639676 35 H 2.741193 4.020847 4.968502 5.019575 4.063758 36 H 7.287582 8.329536 9.607635 10.007332 9.163347 37 H 8.326101 9.169409 10.532889 11.146668 10.470419 38 H 10.063551 10.683268 12.069436 12.867065 12.364913 39 H 8.202694 8.286511 9.589980 10.701475 10.643130 40 H 5.939798 6.211912 7.563703 8.552718 8.362274 41 H 2.150337 1.082305 2.147359 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983135 4.909234 4.960300 4.027791 45 H 3.456948 4.471113 5.687869 6.111806 5.415213 46 H 3.349259 3.698037 4.806178 5.522583 5.295069 47 H 4.008992 4.733385 5.660673 5.994465 5.439581 48 H 2.668671 3.179042 3.942081 4.286197 3.917008 31 32 33 34 35 31 C 0.000000 32 H 6.393491 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435483 4.928634 4.897652 0.000000 35 H 2.794237 7.125442 4.732073 3.525416 0.000000 36 H 7.802127 8.839841 8.525054 5.301017 5.200428 37 H 9.088642 8.481684 9.249755 5.693082 6.803277 38 H 11.008776 9.237481 10.896719 7.073189 8.938336 39 H 9.476061 7.437523 9.508704 5.044919 8.090186 40 H 7.150038 6.496067 7.571633 2.796118 5.628849 41 H 3.371672 5.128918 4.093391 3.183354 4.515384 42 H 3.388311 7.799579 4.631029 6.936516 6.026705 43 H 2.134223 7.888159 3.953956 6.557565 4.531535 44 H 2.794353 5.163902 2.704164 3.625314 2.586082 45 H 4.097226 4.597395 3.802838 2.518757 3.093426 46 H 4.291476 7.307742 6.166833 2.638711 3.062680 47 H 4.444622 8.538648 6.761853 3.911820 2.516198 48 H 3.115905 7.775867 5.644765 3.736522 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307192 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750643 4.297056 4.959206 2.480372 0.000000 41 H 8.262572 8.872408 10.181840 7.468411 5.552266 42 H 11.069564 12.229780 13.941311 11.687612 9.578420 43 H 9.649594 11.089914 13.089004 11.590449 9.267725 44 H 5.959314 7.005665 8.971293 8.263977 6.072748 45 H 4.826638 5.466953 7.273193 6.602144 4.538018 46 H 5.805924 6.864301 8.441848 6.355403 4.010036 47 H 5.389044 6.971823 8.869974 7.526433 5.130892 48 H 6.710900 8.106943 9.920527 8.073317 5.681910 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476710 5.957375 4.500022 0.000000 45 H 4.551774 7.167038 6.063529 1.778651 0.000000 46 H 3.526555 6.486312 6.131799 4.755642 4.373539 47 H 4.898591 6.915770 6.024328 4.920835 4.846719 48 H 3.518225 5.189468 4.628745 4.444700 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460706285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000222 -0.000003477 -0.000001589 2 9 -0.000001117 -0.000001580 -0.000000193 3 9 0.000001432 0.000003808 0.000001365 4 8 0.000000657 0.000001004 0.000000594 5 7 -0.000003179 0.000001249 0.000001531 6 7 -0.000002363 0.000001750 0.000001898 7 7 -0.000003978 0.000003168 0.000003069 8 7 0.000000874 -0.000001257 -0.000000699 9 7 0.000001179 0.000001204 0.000000195 10 6 -0.000002891 0.000002415 0.000001747 11 6 -0.000002845 0.000000879 0.000000978 12 6 -0.000001196 -0.000000180 0.000000288 13 6 -0.000000117 -0.000000271 0.000000401 14 6 0.000001318 -0.000000895 -0.000000847 15 6 0.000002088 -0.000001095 -0.000001300 16 6 -0.000000065 -0.000002281 -0.000000965 17 6 -0.000000016 -0.000003593 -0.000001505 18 6 0.000000379 -0.000001696 -0.000001211 19 6 0.000000989 0.000000864 -0.000000045 20 6 0.000000422 -0.000001145 -0.000000680 21 6 -0.000000038 -0.000001999 -0.000000855 22 6 -0.000000037 -0.000001201 -0.000000719 23 6 0.000001042 -0.000000088 -0.000000036 24 6 0.000001212 0.000000906 -0.000000439 25 6 0.000001664 -0.000000054 -0.000000422 26 6 0.000000212 0.000000718 -0.000000075 27 6 0.000000865 0.000001835 0.000000736 28 6 0.000001026 0.000002482 0.000000528 29 6 0.000000435 0.000001686 0.000000644 30 6 -0.000000224 0.000000239 0.000000314 31 6 -0.000000366 -0.000000214 -0.000000274 32 1 -0.000003467 0.000003579 0.000002910 33 1 -0.000002976 0.000001253 0.000001521 34 1 0.000000577 0.000000794 -0.000000023 35 1 0.000000248 -0.000002009 -0.000001151 36 1 -0.000000148 -0.000004245 -0.000001907 37 1 -0.000000637 -0.000002958 -0.000001197 38 1 -0.000000347 -0.000001841 -0.000000730 39 1 0.000002136 0.000001773 0.000000196 40 1 0.000001781 0.000000631 -0.000000265 41 1 0.000001150 0.000002692 0.000000869 42 1 0.000000551 0.000002080 0.000000830 43 1 -0.000000780 -0.000000390 0.000000108 44 1 -0.000002329 -0.000001131 0.000000207 45 1 -0.000001980 -0.000000722 0.000000237 46 1 0.000002990 -0.000000094 -0.000000988 47 1 0.000003020 -0.000001917 -0.000001846 48 1 0.000002628 -0.000000673 -0.000001207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004245 RMS 0.000001595 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 0.000000109 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 38 42 DE= -1.68D-11 DEPred=-3.19D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00151 0.00273 0.00348 0.00459 0.00594 Eigenvalues --- 0.00859 0.01004 0.01257 0.01300 0.01609 Eigenvalues --- 0.01712 0.01808 0.01886 0.02087 0.02100 Eigenvalues --- 0.02150 0.02159 0.02180 0.02193 0.02197 Eigenvalues --- 0.02205 0.02211 0.02214 0.02232 0.02240 Eigenvalues --- 0.02261 0.02267 0.02282 0.02317 0.02413 Eigenvalues --- 0.02443 0.02485 0.03353 0.04075 0.04528 Eigenvalues --- 0.04795 0.05194 0.05432 0.05529 0.05659 Eigenvalues --- 0.05822 0.06081 0.06546 0.06930 0.07655 Eigenvalues --- 0.07928 0.08348 0.08895 0.09574 0.12587 Eigenvalues --- 0.14239 0.15543 0.15913 0.15957 0.15976 Eigenvalues --- 0.15992 0.15997 0.16001 0.16003 0.16006 Eigenvalues --- 0.16022 0.16033 0.16156 0.16802 0.16989 Eigenvalues --- 0.18815 0.19296 0.20873 0.21617 0.22025 Eigenvalues --- 0.22556 0.22887 0.23350 0.23593 0.23765 Eigenvalues --- 0.24582 0.24768 0.24849 0.24888 0.24955 Eigenvalues --- 0.25138 0.25312 0.25875 0.26148 0.27086 Eigenvalues --- 0.28920 0.29390 0.29476 0.30606 0.30720 Eigenvalues --- 0.32047 0.33203 0.34205 0.34513 0.34560 Eigenvalues --- 0.34677 0.34784 0.34949 0.35334 0.35466 Eigenvalues --- 0.35490 0.35499 0.35537 0.35558 0.35577 Eigenvalues --- 0.35662 0.35827 0.36050 0.36079 0.38373 Eigenvalues --- 0.38674 0.39489 0.40490 0.42278 0.42538 Eigenvalues --- 0.43379 0.43771 0.45332 0.45822 0.46346 Eigenvalues --- 0.46740 0.46910 0.47215 0.47409 0.47792 Eigenvalues --- 0.48054 0.48553 0.50252 0.51931 0.52154 Eigenvalues --- 0.53579 0.53795 0.54284 0.56307 0.60024 Eigenvalues --- 0.64685 0.66138 1.29517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.30095344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51028816D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16036 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 -0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 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0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08020 -0.00000 0.00000 -0.00000 -0.00000 2.08020 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 -0.00001 -0.00001 -0.00054 D2 3.12135 0.00000 0.00000 0.00000 0.00000 3.12135 D3 0.00729 0.00000 0.00000 0.00001 0.00001 0.00730 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.21176 -0.00000 0.00000 0.00001 0.00001 1.21177 D6 -0.90990 0.00000 0.00000 0.00001 0.00001 -0.90988 D7 -3.00712 0.00000 0.00000 0.00001 0.00001 -3.00710 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08295 -0.00000 0.00000 -0.00001 -0.00001 3.08294 D10 -0.00846 -0.00000 0.00000 -0.00001 -0.00001 -0.00847 D11 3.14046 0.00000 0.00000 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0.00000 0.00000 -3.14037 D85 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13943 D90 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D91 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D92 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D93 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D94 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D96 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 0.00000 -0.00000 -0.00000 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D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.234730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941700 6.658602 2 9 0 -2.021700 10.798210 2.891781 3 9 0 2.340166 9.548768 -0.065736 4 8 0 1.107788 8.410817 4.429563 5 7 0 1.137115 11.162267 5.060781 6 7 0 2.176245 10.890440 5.875282 7 7 0 2.718731 12.534305 4.423052 8 7 0 -0.480992 7.355504 6.489420 9 7 0 3.709313 4.232294 12.048012 10 6 0 3.097566 11.737445 5.457403 11 6 0 1.479964 12.138128 4.199625 12 6 0 -0.086319 10.389867 5.134539 13 6 0 -0.045576 9.171310 4.177170 14 6 0 -1.328646 8.303228 4.362003 15 6 0 -1.298304 7.074205 3.443599 16 6 0 -1.460450 7.856827 5.794845 17 6 0 -2.194784 7.253681 8.031970 18 6 0 -0.875198 7.013576 7.768239 19 6 0 2.936681 4.705242 11.327129 20 6 0 0.108123 6.427769 8.697545 21 6 0 -0.141853 6.379995 10.075020 22 6 0 0.780150 5.813332 10.940736 23 6 0 1.975523 5.291955 10.432134 24 6 0 2.241551 5.342663 9.059766 25 6 0 1.310138 5.908400 8.201738 26 6 0 0.055299 9.666601 2.739415 27 6 0 1.169654 9.361777 1.958935 28 6 0 1.256991 9.855269 0.666164 29 6 0 0.273916 10.652384 0.102191 30 6 0 -0.842611 10.962893 0.872027 31 6 0 -0.929582 10.468173 2.162359 32 1 0 4.074018 11.786730 5.917604 33 1 0 0.802405 12.521198 3.448692 34 1 0 0.991285 7.991011 5.300424 35 1 0 -2.195754 8.921211 4.114649 36 1 0 -2.751477 7.047873 8.934011 37 1 0 -1.055096 6.803981 10.478674 38 1 0 0.585998 5.779384 12.006712 39 1 0 3.170499 4.938057 8.674140 40 1 0 1.505520 5.945656 7.136336 41 1 0 1.963383 8.748360 2.365258 42 1 0 0.385679 11.017530 -0.911556 43 1 0 -1.644748 11.582273 0.488374 44 1 0 -0.932480 11.037355 4.898136 45 1 0 -0.174715 10.048376 6.167510 46 1 0 -0.407971 6.477757 3.652734 47 1 0 -2.183999 6.456652 3.607623 48 1 0 -1.277942 7.380582 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820205 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664640 4.225886 4.798062 0.000000 5 N 5.452970 3.849053 5.507439 2.823078 0.000000 6 N 5.976543 5.150973 6.092835 3.062717 1.347996 7 N 7.640039 5.275463 5.404254 4.427001 2.188767 8 N 2.555762 5.212390 7.465883 2.807297 4.376154 9 N 9.344696 12.640899 13.299713 9.070213 10.171634 10 C 7.251160 5.802711 5.989075 4.010252 2.081227 11 C 6.587508 3.970829 5.063401 3.752897 1.345898 12 C 4.073179 2.990386 5.799839 2.416510 1.448734 13 C 4.022436 2.864279 4.882263 1.404386 2.478595 14 C 2.841783 2.977719 5.883572 2.439743 3.839579 15 C 3.722841 3.833538 5.628264 2.923685 5.025812 16 C 1.735085 4.170673 7.187054 2.960868 4.267566 17 C 1.717396 6.246213 9.560650 5.022278 5.933511 18 C 2.539891 6.278357 8.839509 4.126896 5.347089 19 C 8.189896 11.526704 12.394069 8.040682 9.175987 20 C 3.985000 7.572569 9.566491 4.811183 6.058082 21 C 4.697757 8.640218 10.910384 6.128379 7.046167 22 C 6.072624 9.873452 11.727300 7.017810 7.956910 23 C 6.756354 10.156453 11.333961 6.819906 8.000932 24 C 6.293368 9.272666 10.048673 5.669018 7.146989 25 C 4.977359 7.950284 9.091994 4.531262 6.123615 26 C 5.238760 2.370164 3.619858 2.354003 2.965819 27 C 6.417256 3.621917 2.346136 2.648048 3.586680 28 C 7.574840 4.073367 1.342717 4.033841 4.586422 29 C 7.798145 3.615651 2.348523 4.944302 5.058924 30 C 6.863492 2.344520 3.606829 4.793038 4.637318 31 C 5.543780 1.354142 4.062138 3.677472 3.626823 32 H 8.053011 6.876813 6.619295 4.733875 3.122419 33 H 6.741851 3.354759 4.852963 4.236814 2.134843 34 H 4.181190 4.770744 5.748196 0.973760 3.183639 35 H 2.831888 2.246959 6.200324 3.357538 4.126198 36 H 2.453792 7.148857 10.638363 6.086181 6.859395 37 H 4.418927 8.628391 11.412547 6.622064 7.290680 38 H 6.772908 10.727100 12.768295 8.038028 8.804835 39 H 7.120559 9.733241 9.916327 5.859289 7.478757 40 H 4.917199 7.348796 8.096227 3.682639 5.626427 41 H 6.584177 4.512205 2.586957 2.259941 3.711538 42 H 8.830670 4.506544 2.587024 5.986981 6.021163 43 H 7.284429 2.556015 4.507962 5.759128 5.368619 44 H 4.099362 2.295442 6.129122 3.358714 2.079731 45 H 3.528882 3.834580 6.739999 2.710511 2.046094 46 H 4.207830 4.674343 5.550710 2.576375 5.129768 47 H 3.481446 4.403168 6.597182 3.915381 5.940057 48 H 4.618363 3.532678 4.883502 3.300179 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464733 6.428693 0.000000 9 N 9.207812 11.315682 7.629616 0.000000 10 C 1.319421 1.359553 5.750873 10.006880 0.000000 11 C 2.202126 1.319630 5.653495 11.360871 2.087867 12 C 2.432790 3.601824 3.346465 10.005930 3.472366 13 C 3.282603 4.360229 2.972076 10.022137 4.254807 14 C 4.611717 5.855511 2.478427 10.051282 5.708335 15 C 5.705192 6.848985 3.166094 10.353193 6.717505 16 C 4.736541 6.420761 1.301190 8.886270 5.995712 17 C 6.081382 8.065476 2.308010 7.753434 7.398749 18 C 5.284379 7.388170 1.381191 6.860738 6.590732 19 C 8.279951 10.440691 6.489053 1.157718 9.161411 20 C 5.670779 7.897871 2.466489 5.386493 6.901300 21 C 6.584489 8.831943 3.731375 4.830817 7.779363 22 C 7.306500 9.560847 4.876781 3.507953 8.398362 23 C 7.221372 9.439971 5.083079 2.596146 8.218957 24 C 6.397111 8.570096 4.250935 3.509539 7.389385 25 C 5.566260 7.756624 2.869545 4.833136 6.686107 26 C 3.978675 4.260544 4.437490 11.381279 4.575067 27 C 4.322940 4.305397 5.222553 11.599610 4.647571 28 C 5.389945 4.840261 6.571127 12.929740 5.466834 29 C 6.083100 5.309293 7.227448 13.990074 6.150500 30 C 5.843911 5.268991 6.685741 13.817511 6.095129 31 C 4.859039 4.763383 5.349150 12.575042 5.355957 32 H 2.099207 2.151594 6.380505 9.735729 1.080589 33 H 3.230347 2.149850 6.130051 12.292451 3.149119 34 H 3.184538 4.939168 1.996292 8.188137 4.300794 35 H 5.108039 6.107514 3.321352 10.945045 6.144379 36 H 6.957269 8.965092 3.350487 7.704953 8.263788 37 H 6.952117 9.151445 4.067913 5.637019 8.172932 38 H 8.139178 10.377351 5.836363 3.485727 9.203255 39 H 6.652294 8.716584 4.893918 3.488759 7.522260 40 H 5.146942 7.228007 2.520398 5.649502 6.236845 41 H 4.117534 4.374751 4.992368 10.825842 4.447737 42 H 7.020217 6.016791 8.302770 15.001212 6.959615 43 H 6.640587 5.952143 7.431854 14.707596 6.870580 44 H 3.261989 3.974659 4.036341 10.907604 4.128459 45 H 2.514256 4.194641 2.729284 9.137439 3.750337 46 H 5.575810 6.859405 2.970280 9.616383 6.573426 47 H 6.619099 7.851086 3.465966 10.531812 7.694373 48 H 6.029971 6.829781 4.171009 11.311881 6.892285 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756166 2.548382 1.560127 0.000000 15 C 5.825261 3.914307 2.550549 1.534563 0.000000 16 C 5.433258 2.956439 2.519246 1.506546 2.483374 17 C 7.214462 4.761974 4.812055 3.914128 4.678572 18 C 6.674041 4.354084 4.270815 3.670322 4.345711 19 C 10.400536 8.933178 8.942122 8.924769 9.257275 20 C 7.397394 5.332077 5.290032 4.937467 5.477214 21 C 8.384906 6.363216 6.525744 6.143767 6.767204 22 C 9.270134 7.443613 7.596293 7.343455 7.881424 23 C 9.271452 7.635732 7.632745 7.538685 7.920478 24 C 8.389239 6.804459 6.612808 6.601532 6.860768 25 C 7.406433 5.607258 5.355528 5.238506 5.550041 26 C 3.204735 2.505951 1.524018 2.531182 3.008095 27 C 3.581216 3.566356 2.536460 3.624468 3.678047 28 C 4.212660 4.696450 3.806789 4.770070 4.688069 29 C 4.522273 5.052050 4.347541 5.121791 5.142009 30 C 4.224741 4.366846 3.843046 4.414746 4.684286 31 C 3.570029 3.090482 2.553974 3.112021 3.646444 32 H 3.131142 4.457894 5.180790 6.613883 7.562435 33 H 1.081539 2.859105 3.531501 4.813189 5.838042 34 H 4.318466 2.635006 1.931291 2.521942 3.087158 35 H 4.885353 2.765293 2.165577 1.093144 2.160360 36 H 8.138194 5.719090 5.870130 4.950114 5.679528 37 H 8.620099 6.508217 6.806785 6.303668 7.044462 38 H 10.108581 8.302730 8.556037 8.275096 8.863072 39 H 8.644086 7.270342 6.963211 7.082457 7.203602 40 H 6.853585 5.127588 4.644072 4.613845 4.771934 41 H 3.884472 3.816378 2.738217 3.875898 3.821546 42 H 5.345780 6.096884 5.430436 6.173877 6.111708 43 H 4.883255 5.043548 4.687996 5.084984 5.401487 44 H 2.742172 1.091383 2.188268 2.814221 4.237460 45 H 3.313246 1.091540 2.178847 2.763504 4.186625 46 H 5.991927 4.195690 2.767958 2.164036 1.091870 47 H 6.786329 4.711891 3.502371 2.170383 1.092123 48 H 5.787552 4.240167 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609429 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228776 0.000000 21 C 4.715891 3.025212 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774322 2.455155 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539453 4.938565 3.764853 2.455697 2.420779 25 C 4.155196 3.758069 2.486972 3.723077 1.400146 26 C 3.861144 6.236682 5.761375 10.327938 6.781751 27 C 4.888407 7.255706 6.591167 10.609843 7.425909 28 C 6.138535 8.540380 7.941090 11.958274 8.807425 29 C 6.574913 8.973687 8.563275 12.979140 9.578882 30 C 5.853504 8.176271 7.947069 12.757367 9.094503 31 C 4.505098 6.810729 6.585066 11.495755 7.753087 32 H 6.788927 8.019784 7.120574 8.983539 7.223216 33 H 5.690457 7.598441 7.197689 11.301065 8.072321 34 H 2.504687 4.260990 3.244880 7.134566 3.842413 35 H 2.120529 4.257470 4.328008 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600764 2.935603 37 H 4.817785 2.736326 2.724472 4.588994 2.160332 38 H 6.862289 5.069997 4.650051 2.672326 3.405782 39 H 6.185082 5.878840 4.636388 2.673430 3.405574 40 H 3.774804 4.025586 2.684692 4.598869 2.150006 41 H 4.927426 7.185822 6.345015 9.879740 6.994641 42 H 7.640291 10.040517 9.641592 14.004928 10.652594 43 H 6.486258 8.714648 8.629115 13.629441 9.850481 44 H 3.346431 5.072525 4.942830 9.818249 6.063551 45 H 2.568050 3.920103 3.501859 8.053046 4.426045 46 H 2.756480 4.792960 4.176456 8.557152 5.071388 47 H 2.695914 4.495577 4.397028 9.427597 5.582291 48 H 3.437558 5.712126 5.400465 10.232179 6.522800 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407780 1.387011 0.000000 26 C 8.040632 9.090367 9.055535 7.963855 6.748012 27 C 8.745394 9.665192 9.434403 8.229462 7.135694 28 C 10.127233 11.051310 10.803438 9.580476 8.506789 29 C 10.857417 11.880521 11.761691 10.597305 9.443612 30 C 10.304809 11.424983 11.467216 10.398948 9.160070 31 C 8.941137 10.082195 10.179491 9.159758 7.891893 32 H 8.018132 8.471299 8.183322 7.399805 6.885568 33 H 9.083734 10.056177 10.119615 9.224243 8.159554 34 H 5.164895 6.049793 5.881162 4.765455 3.585604 35 H 6.797228 8.069101 8.395335 7.546513 6.170300 36 H 2.925424 4.245401 5.260432 5.277678 4.281512 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335563 9.140748 8.776182 7.516155 6.523542 42 H 11.936912 12.950526 12.805823 11.622204 10.488562 43 H 11.010276 12.182475 12.310679 11.291803 10.020986 44 H 7.008297 8.169244 8.490655 7.734543 6.499946 45 H 5.359733 6.452214 6.740480 6.028866 4.845851 46 H 6.428541 7.414046 7.283366 6.127348 4.895866 47 H 6.782586 7.935653 8.076638 7.110016 5.797885 48 H 7.827482 8.928379 8.918384 7.807344 6.525322 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544901 5.476019 6.264487 7.038931 7.092939 33 H 3.034792 3.512291 3.880243 3.869217 3.431267 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741189 4.020843 4.968497 5.019567 4.063750 36 H 7.287576 8.329533 9.607631 10.007325 9.163337 37 H 8.326086 9.169394 10.532874 11.146654 10.470404 38 H 10.063543 10.683259 12.069428 12.867057 12.364906 39 H 8.202717 8.286534 9.590003 10.701497 10.643151 40 H 5.939823 6.211938 7.563726 8.552739 8.362294 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741305 3.983144 4.909246 4.960311 4.027800 45 H 3.456949 4.471113 5.687871 6.111808 5.415216 46 H 3.349254 3.698031 4.806171 5.522576 5.295063 47 H 4.008992 4.733383 5.660670 5.994462 5.439579 48 H 2.668672 3.179041 3.942078 4.286193 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393470 0.000000 33 H 2.978144 4.163942 0.000000 34 H 4.435483 4.928655 4.897671 0.000000 35 H 2.794231 7.125439 4.732057 3.525415 0.000000 36 H 7.802117 8.839845 8.525027 5.301013 5.200430 37 H 9.088628 8.481683 9.249731 5.693065 6.803277 38 H 11.008770 9.237517 10.896724 7.073178 8.938337 39 H 9.476082 7.437685 9.508796 5.044944 8.090188 40 H 7.150058 6.496201 7.571713 2.796156 5.628850 41 H 3.371672 5.128902 4.093410 3.183355 4.515382 42 H 3.388311 7.799547 4.631030 6.936517 6.026698 43 H 2.134223 7.888132 3.953937 6.557565 4.531526 44 H 2.794361 5.163903 2.704164 3.625317 2.586074 45 H 4.097229 4.597397 3.802839 2.518759 3.093434 46 H 4.291471 7.307739 6.166833 2.638700 3.062679 47 H 4.444621 8.538648 6.761848 3.911810 2.516200 48 H 3.115903 7.775861 5.644762 3.736518 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307201 0.000000 38 H 4.710551 2.465337 0.000000 39 H 6.291952 4.959200 4.300409 0.000000 40 H 4.750637 4.297057 4.959207 2.480373 0.000000 41 H 8.262572 8.872392 10.181829 7.468435 5.552294 42 H 11.069558 12.229765 13.941303 11.687633 9.578440 43 H 9.649581 11.089899 13.088997 11.590469 9.267742 44 H 5.959279 7.005633 8.971281 8.264023 6.072790 45 H 4.826619 5.466928 7.273187 6.602197 4.538075 46 H 5.805941 6.864302 8.441839 6.355363 4.009995 47 H 5.389062 6.971829 8.869964 7.526378 5.130837 48 H 6.710911 8.106944 9.920520 8.073288 5.681883 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476717 5.957387 4.500029 0.000000 45 H 4.551772 7.167040 6.063532 1.778650 0.000000 46 H 3.526550 6.486306 6.131792 4.755636 4.373537 47 H 4.898589 6.915766 6.024325 4.920830 4.846723 48 H 3.518225 5.189463 4.628741 4.444700 4.750111 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457300722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000021 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 930. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3185 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2918 2755. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000109 -0.000004035 -0.000001908 2 9 -0.000001037 -0.000001428 -0.000000354 3 9 0.000001659 0.000003750 0.000001181 4 8 0.000000653 0.000000966 0.000000375 5 7 -0.000002480 0.000000892 0.000001523 6 7 -0.000002559 0.000001913 0.000001365 7 7 -0.000003047 0.000002619 0.000002460 8 7 0.000000513 -0.000001042 -0.000000749 9 7 0.000001064 0.000001437 0.000000128 10 6 -0.000003250 0.000002806 0.000002425 11 6 -0.000003439 0.000001286 0.000001917 12 6 -0.000001502 -0.000000573 0.000000222 13 6 -0.000000478 0.000000287 -0.000000009 14 6 0.000001054 -0.000001178 -0.000000815 15 6 0.000002380 -0.000000958 -0.000001091 16 6 0.000000827 -0.000001851 -0.000000845 17 6 0.000000033 -0.000003163 -0.000001474 18 6 0.000000496 -0.000002077 -0.000001315 19 6 0.000001153 0.000000581 0.000000049 20 6 0.000000615 -0.000001333 -0.000000722 21 6 -0.000000029 -0.000002035 -0.000001039 22 6 0.000000340 -0.000001469 -0.000000822 23 6 0.000000845 0.000000098 -0.000000223 24 6 0.000001419 0.000000864 0.000000138 25 6 0.000001252 0.000000167 -0.000000351 26 6 0.000000134 0.000000477 0.000000117 27 6 0.000000891 0.000001897 0.000000636 28 6 0.000000629 0.000002525 0.000001101 29 6 0.000000616 0.000001644 0.000000494 30 6 -0.000000229 0.000000277 0.000000272 31 6 -0.000000466 -0.000000243 0.000000091 32 1 -0.000003463 0.000003638 0.000002784 33 1 -0.000003063 0.000001243 0.000001347 34 1 0.000000551 0.000000712 0.000000133 35 1 0.000000215 -0.000002022 -0.000001089 36 1 -0.000000144 -0.000004170 -0.000001910 37 1 -0.000000722 -0.000003023 -0.000001226 38 1 -0.000000356 -0.000001900 -0.000000776 39 1 0.000002078 0.000001895 0.000000224 40 1 0.000001791 0.000000709 -0.000000281 41 1 0.000001215 0.000002642 0.000000813 42 1 0.000000490 0.000002093 0.000000863 43 1 -0.000000732 -0.000000367 0.000000048 44 1 -0.000002339 -0.000001011 0.000000035 45 1 -0.000001872 -0.000000748 0.000000269 46 1 0.000002900 -0.000000155 -0.000001026 47 1 0.000002896 -0.000001977 -0.000001851 48 1 0.000002606 -0.000000660 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004170 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000669 RMS 0.000000126 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 25 38 43 DE= 3.18D-12 DEPred=-2.23D-11 R=-1.42D-01 Trust test=-1.42D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00016 0.00245 0.00284 0.00391 0.00582 Eigenvalues --- 0.00668 0.00978 0.01242 0.01442 0.01624 Eigenvalues --- 0.01737 0.01830 0.01928 0.02073 0.02105 Eigenvalues --- 0.02151 0.02159 0.02188 0.02193 0.02200 Eigenvalues --- 0.02205 0.02212 0.02218 0.02232 0.02241 Eigenvalues --- 0.02253 0.02267 0.02279 0.02350 0.02431 Eigenvalues --- 0.02464 0.02486 0.03477 0.04405 0.04569 Eigenvalues --- 0.04775 0.05172 0.05445 0.05505 0.05661 Eigenvalues --- 0.05853 0.06247 0.06615 0.07034 0.07713 Eigenvalues --- 0.08334 0.08601 0.09321 0.09939 0.11711 Eigenvalues --- 0.13378 0.15545 0.15931 0.15972 0.15991 Eigenvalues --- 0.15994 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16044 0.16094 0.16300 0.16843 0.17052 Eigenvalues --- 0.18842 0.20059 0.20878 0.21764 0.22053 Eigenvalues --- 0.22454 0.22900 0.23255 0.23624 0.23859 Eigenvalues --- 0.24586 0.24779 0.24942 0.24945 0.25013 Eigenvalues --- 0.25205 0.25415 0.25981 0.26278 0.27532 Eigenvalues --- 0.28887 0.29534 0.29669 0.30700 0.31414 Eigenvalues --- 0.32953 0.33448 0.34333 0.34536 0.34625 Eigenvalues --- 0.34709 0.34906 0.35155 0.35374 0.35476 Eigenvalues --- 0.35492 0.35522 0.35543 0.35579 0.35631 Eigenvalues --- 0.35671 0.35811 0.36086 0.36155 0.38295 Eigenvalues --- 0.38846 0.40048 0.41509 0.42504 0.42553 Eigenvalues --- 0.43539 0.43954 0.45810 0.45958 0.46345 Eigenvalues --- 0.46821 0.47222 0.47351 0.47502 0.47857 Eigenvalues --- 0.48046 0.49500 0.50303 0.51843 0.53045 Eigenvalues --- 0.53675 0.54200 0.56265 0.59800 0.60742 Eigenvalues --- 0.64677 0.67214 1.29526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.34575708D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13331 0.86669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 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2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.852148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962874 7.941667 6.658593 2 9 0 -2.021698 10.798223 2.891780 3 9 0 2.340160 9.548758 -0.065738 4 8 0 1.107779 8.410813 4.429560 5 7 0 1.137120 11.162257 5.060789 6 7 0 2.176242 10.890422 5.875300 7 7 0 2.718758 12.534274 4.423067 8 7 0 -0.480996 7.355512 6.489420 9 7 0 3.709332 4.232333 12.048014 10 6 0 3.097575 11.737415 5.457425 11 6 0 1.479987 12.138110 4.199632 12 6 0 -0.086320 10.389867 5.134536 13 6 0 -0.045583 9.171311 4.177168 14 6 0 -1.328654 8.303235 4.362004 15 6 0 -1.298322 7.074214 3.443596 16 6 0 -1.460456 7.856826 5.794844 17 6 0 -2.194793 7.253653 8.031961 18 6 0 -0.875202 7.013569 7.768235 19 6 0 2.936696 4.705272 11.327130 20 6 0 0.108124 6.427771 8.697542 21 6 0 -0.141857 6.379987 10.075015 22 6 0 0.780150 5.813332 10.940732 23 6 0 1.975532 5.291976 10.432133 24 6 0 2.241566 5.342695 9.059767 25 6 0 1.310148 5.908423 8.201737 26 6 0 0.055294 9.666601 2.739413 27 6 0 1.169648 9.361771 1.958933 28 6 0 1.256986 9.855264 0.666163 29 6 0 0.273916 10.652385 0.102189 30 6 0 -0.842608 10.962900 0.872027 31 6 0 -0.929582 10.468180 2.162358 32 1 0 4.074024 11.786693 5.917634 33 1 0 0.802440 12.521185 3.448692 34 1 0 0.991275 7.991008 5.300421 35 1 0 -2.195760 8.921223 4.114656 36 1 0 -2.751487 7.047832 8.933999 37 1 0 -1.055108 6.803957 10.478667 38 1 0 0.585994 5.779376 12.006707 39 1 0 3.170521 4.938105 8.674143 40 1 0 1.505535 5.945687 7.136336 41 1 0 1.963373 8.748350 2.365255 42 1 0 0.385681 11.017531 -0.911557 43 1 0 -1.644742 11.582285 0.488374 44 1 0 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6.246230 9.560650 5.022279 5.933522 18 C 2.539891 6.278365 8.839506 4.126894 5.347084 19 C 8.189897 11.526701 12.394057 8.040674 9.175955 20 C 3.985000 7.572573 9.566484 4.811178 6.058066 21 C 4.697757 8.640224 10.910380 6.128377 7.046158 22 C 6.072624 9.873455 11.727294 7.017807 7.956894 23 C 6.756354 10.156452 11.333951 6.819899 8.000904 24 C 6.293368 9.272662 10.048658 5.669007 7.146952 25 C 4.977358 7.950282 9.091980 4.531250 6.123582 26 C 5.238769 2.370164 3.619858 2.354002 2.965826 27 C 6.417260 3.621917 2.346136 2.648046 3.586687 28 C 7.574845 4.073366 1.342718 4.033839 4.586430 29 C 7.798155 3.615651 2.348522 4.944301 5.058933 30 C 6.863506 2.344520 3.606829 4.793037 4.637327 31 C 5.543795 1.354142 4.062138 3.677472 3.626831 32 H 8.053022 6.876823 6.619319 4.733872 3.122420 33 H 6.741887 3.354774 4.852950 4.236802 2.134843 34 H 4.181190 4.770745 5.748194 0.973760 3.183632 35 H 2.831891 2.246964 6.200328 3.357537 4.126196 36 H 2.453793 7.148876 10.638363 6.086183 6.859410 37 H 4.418927 8.628401 11.412548 6.622066 7.290681 38 H 6.772908 10.727104 12.768291 8.038027 8.804823 39 H 7.120559 9.733234 9.916307 5.859274 7.478710 40 H 4.917199 7.348791 8.096208 3.682620 5.626386 41 H 6.584178 4.512206 2.586957 2.259940 3.711542 42 H 8.830680 4.506544 2.587024 5.986980 6.021173 43 H 7.284446 2.556014 4.507961 5.759127 5.368628 44 H 4.099404 2.295434 6.129111 3.358713 2.079730 45 H 3.528902 3.834573 6.740002 2.710518 2.046093 46 H 4.207814 4.674340 5.550701 2.576375 5.129765 47 H 3.481416 4.403173 6.597184 3.915381 5.940056 48 H 4.618346 3.532675 4.883507 3.300187 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464711 6.428671 0.000000 9 N 9.207764 11.315621 7.629617 0.000000 10 C 1.319421 1.359553 5.750849 10.006816 0.000000 11 C 2.202126 1.319630 5.653479 11.360827 2.087868 12 C 2.432791 3.601823 3.346460 10.005917 3.472367 13 C 3.282605 4.360226 2.972073 10.022130 4.254808 14 C 4.611713 5.855508 2.478428 10.051283 5.708332 15 C 5.705193 6.848982 3.166101 10.353207 6.717505 16 C 4.736533 6.420757 1.301190 8.886270 5.995705 17 C 6.081383 8.065485 2.308009 7.753435 7.398751 18 C 5.284364 7.388158 1.381191 6.860739 6.590715 19 C 8.279905 10.440635 6.489054 1.157718 9.161351 20 C 5.670751 7.897843 2.466489 5.386493 6.901268 21 C 6.584468 8.831924 3.731374 4.830817 7.779338 22 C 7.306471 9.560817 4.876780 3.507953 8.398326 23 C 7.221330 9.439923 5.083079 2.596146 8.218904 24 C 6.397060 8.570036 4.250936 3.509539 7.389321 25 C 5.566215 7.756574 2.869546 4.833136 6.686052 26 C 3.978686 4.260550 4.437488 11.381271 4.575078 27 C 4.322954 4.305401 5.222549 11.599599 4.647584 28 C 5.389962 4.840269 6.571124 12.929729 5.466851 29 C 6.083116 5.309307 7.227447 13.990064 6.150520 30 C 5.843924 5.269007 6.685740 13.817503 6.095146 31 C 4.859050 4.763395 5.349149 12.575035 5.355971 32 H 2.099207 2.151594 6.380478 9.735651 1.080589 33 H 3.230348 2.149849 6.130042 12.292414 3.149119 34 H 3.184530 4.939152 1.996285 8.188131 4.300782 35 H 5.108034 6.107515 3.321352 10.945044 6.144377 36 H 6.957273 8.965106 3.350487 7.704954 8.263794 37 H 6.952108 9.151441 4.067911 5.637020 8.172922 38 H 8.139154 10.377327 5.836362 3.485726 9.203225 39 H 6.652232 8.716509 4.893919 3.488759 7.522182 40 H 5.146889 7.227947 2.520399 5.649503 6.236782 41 H 4.117547 4.374748 4.992362 10.825831 4.447746 42 H 7.020234 6.016807 8.302769 15.001201 6.959636 43 H 6.640599 5.952162 7.431855 14.707589 6.870597 44 H 3.261989 3.974658 4.036346 10.907599 4.128460 45 H 2.514256 4.194641 2.729277 9.137432 3.750338 46 H 5.575809 6.859395 2.970290 9.616403 6.573421 47 H 6.619096 7.851085 3.465972 10.531827 7.694371 48 H 6.029979 6.829785 4.171015 11.311897 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550191 0.000000 14 C 4.756164 2.548379 1.560126 0.000000 15 C 5.825259 3.914305 2.550549 1.534563 0.000000 16 C 5.433259 2.956443 2.519248 1.506547 2.483371 17 C 7.214476 4.761991 4.812062 3.914128 4.678562 18 C 6.674036 4.354089 4.270817 3.670322 4.345711 19 C 10.400495 8.933167 8.942116 8.924771 9.257288 20 C 7.397376 5.332075 5.290030 4.937468 5.477219 21 C 8.384896 6.363219 6.525745 6.143767 6.767206 22 C 9.270115 7.443612 7.596292 7.343456 7.881429 23 C 9.271418 7.635723 7.632740 7.538687 7.920489 24 C 8.389194 6.804442 6.612799 6.601533 6.860782 25 C 7.406395 5.607245 5.355520 5.238507 5.550053 26 C 3.204738 2.505950 1.524018 2.531182 3.008093 27 C 3.581215 3.566356 2.536460 3.624467 3.678046 28 C 4.212662 4.696449 3.806788 4.770070 4.688068 29 C 4.522281 5.052049 4.347541 5.121793 5.142008 30 C 4.224751 4.366844 3.843046 4.414748 4.684285 31 C 3.570038 3.090480 2.553975 3.112023 3.646443 32 H 3.131143 4.457895 5.180792 6.613879 7.562435 33 H 1.081539 2.859105 3.531498 4.813191 5.838041 34 H 4.318452 2.635006 1.931291 2.521940 3.087161 35 H 4.885355 2.765286 2.165575 1.093144 2.160361 36 H 8.138214 5.719111 5.870138 4.950114 5.679516 37 H 8.620102 6.508228 6.806789 6.303668 7.044459 38 H 10.108567 8.302732 8.556038 8.275097 8.863076 39 H 8.644028 7.270319 6.963198 7.082458 7.203620 40 H 6.853538 5.127567 4.644059 4.613846 4.771951 41 H 3.884466 3.816378 2.738217 3.875897 3.821546 42 H 5.345788 6.096883 5.430436 6.173879 6.111708 43 H 4.883268 5.043546 4.687996 5.084986 5.401486 44 H 2.742170 1.091383 2.188266 2.814222 4.237459 45 H 3.313245 1.091540 2.178847 2.763496 4.186622 46 H 5.991918 4.195688 2.767955 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737793 6.609430 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025212 2.502090 3.721552 1.400788 22 C 5.972969 4.402927 3.774321 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539453 4.938565 3.764852 2.455698 2.420779 25 C 4.155197 3.758069 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327931 6.781749 27 C 4.888406 7.255707 6.591165 10.609833 7.425904 28 C 6.138535 8.540382 7.941088 11.958263 8.807420 29 C 6.574915 8.973694 8.563277 12.979131 9.578880 30 C 5.853508 8.176281 7.947073 12.757360 9.094503 31 C 4.505103 6.810740 6.585070 11.495750 7.753088 32 H 6.788917 8.019781 7.120552 8.983467 7.223178 33 H 5.690464 7.598464 7.197692 11.301032 8.072311 34 H 2.504684 4.260989 3.244877 7.134560 3.842408 35 H 2.120530 4.257472 4.328009 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817783 2.736326 2.724471 4.588995 2.160331 38 H 6.862288 5.069998 4.650051 2.672326 3.405781 39 H 6.185082 5.878840 4.636388 2.673430 3.405573 40 H 3.774805 4.025586 2.684692 4.598870 2.150006 41 H 4.927423 7.185821 6.345011 9.879729 6.994634 42 H 7.640293 10.040524 9.641593 14.004918 10.652592 43 H 6.486264 8.714660 8.629121 13.629435 9.850482 44 H 3.346445 5.072558 4.942847 9.818247 6.063560 45 H 2.568049 3.920119 3.501865 8.053040 4.426046 46 H 2.756480 4.792953 4.176459 8.557171 5.071397 47 H 2.695909 4.495559 4.397023 9.427610 5.582293 48 H 3.437556 5.712118 5.400466 10.232194 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040632 9.090366 9.055529 7.963845 6.748004 27 C 8.745392 9.665188 9.434395 8.229449 7.135682 28 C 10.127231 11.051306 10.803429 9.580462 8.506777 29 C 10.857417 11.880519 11.761684 10.597294 9.443603 30 C 10.304812 11.424983 11.467211 10.398939 9.160063 31 C 8.941139 10.082195 10.179487 9.159750 7.891887 32 H 8.018101 8.471255 8.183258 7.399730 6.885506 33 H 9.083731 10.056166 10.119588 9.224206 8.159524 34 H 5.164893 6.049790 5.881157 4.765445 3.585593 35 H 6.797226 8.069099 8.395334 7.546512 6.170300 36 H 2.925424 4.245402 5.260433 5.277678 4.281512 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335559 9.140742 8.776172 7.516140 6.523528 42 H 11.936912 12.950523 12.805815 11.622193 10.488553 43 H 11.010279 12.182476 12.310674 11.291795 10.020981 44 H 7.008312 8.169253 8.490655 7.734536 6.499942 45 H 5.359738 6.452216 6.740476 6.028856 4.845842 46 H 6.428547 7.414056 7.283383 6.127368 4.895883 47 H 6.782583 7.935655 8.076649 7.110032 5.797898 48 H 7.827485 8.928385 8.918396 7.807359 6.525335 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476035 6.264509 7.038954 7.092959 33 H 3.034791 3.512281 3.880234 3.869215 3.431274 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741191 4.020845 4.968500 5.019573 4.063755 36 H 7.287583 8.329535 9.607634 10.007334 9.163349 37 H 8.326090 9.169395 10.532876 11.146658 10.470410 38 H 10.063543 10.683256 12.069425 12.867057 12.364907 39 H 8.202703 8.286517 9.589985 10.701481 10.643138 40 H 5.939809 6.211920 7.563710 8.552726 8.362283 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983136 4.909235 4.960300 4.027789 45 H 3.456949 4.471116 5.687872 6.111807 5.415212 46 H 3.349246 3.698021 4.806162 5.522568 5.295056 47 H 4.008992 4.733383 5.660672 5.994466 5.439583 48 H 2.668672 3.179046 3.942081 4.286195 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928643 4.897659 0.000000 35 H 2.794235 7.125436 4.732065 3.525412 0.000000 36 H 7.802130 8.839845 8.525056 5.301012 5.200432 37 H 9.088634 8.481666 9.249742 5.693066 6.803274 38 H 11.008772 9.237478 10.896718 7.073177 8.938335 39 H 9.476071 7.437594 9.508746 5.044931 8.090187 40 H 7.150049 6.496131 7.571673 2.796137 5.628850 41 H 3.371672 5.128915 4.093395 3.183354 4.515383 42 H 3.388312 7.799572 4.631029 6.936516 6.026704 43 H 2.134222 7.888151 3.953949 6.557564 4.531532 44 H 2.794351 5.163904 2.704164 3.625318 2.586072 45 H 4.097225 4.597399 3.802840 2.518764 3.093420 46 H 4.291465 7.307735 6.166823 2.638704 3.062679 47 H 4.444624 8.538645 6.761851 3.911810 2.516204 48 H 3.115902 7.775870 5.644764 3.736525 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307201 0.000000 38 H 4.710552 2.465338 0.000000 39 H 6.291952 4.959199 4.300407 0.000000 40 H 4.750637 4.297056 4.959206 2.480373 0.000000 41 H 8.262570 8.872392 10.181826 7.468416 5.552275 42 H 11.069566 12.229769 13.941303 11.687617 9.578426 43 H 9.649597 11.089906 13.089000 11.590457 9.267733 44 H 5.959317 7.005656 8.971294 8.264009 6.072779 45 H 4.826638 5.466940 7.273193 6.602182 4.538060 46 H 5.805931 6.864304 8.441848 6.355387 4.010017 47 H 5.389040 6.971819 8.869964 7.526400 5.130857 48 H 6.710900 8.106942 9.920525 8.073307 5.681899 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957375 4.500018 0.000000 45 H 4.551777 7.167040 6.063527 1.778652 0.000000 46 H 3.526542 6.486297 6.131786 4.755635 4.373538 47 H 4.898589 6.915771 6.024330 4.920831 4.846717 48 H 3.518232 5.189465 4.628738 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459134469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000020 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3229 385. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000081 -0.000003614 -0.000001608 2 9 -0.000001044 -0.000001599 -0.000000384 3 9 0.000001532 0.000003777 0.000001339 4 8 0.000000546 0.000001017 0.000000481 5 7 -0.000001958 0.000000871 0.000001209 6 7 -0.000002724 0.000001486 0.000001780 7 7 -0.000003731 0.000003005 0.000002208 8 7 0.000000945 -0.000001238 -0.000000823 9 7 0.000001407 0.000001109 0.000000419 10 6 -0.000003516 0.000002591 0.000002317 11 6 -0.000002692 0.000001825 0.000001484 12 6 -0.000001902 -0.000000003 0.000000625 13 6 0.000000321 -0.000000212 0.000000102 14 6 0.000000372 -0.000001401 -0.000000958 15 6 0.000002410 -0.000001056 -0.000001370 16 6 0.000000496 -0.000001782 -0.000001095 17 6 0.000000051 -0.000003281 -0.000001620 18 6 0.000000309 -0.000001921 -0.000001085 19 6 0.000000628 0.000001003 -0.000000357 20 6 0.000000458 -0.000001198 -0.000000864 21 6 -0.000000130 -0.000001939 -0.000000604 22 6 -0.000000073 -0.000001214 -0.000000449 23 6 0.000001094 -0.000000062 -0.000000236 24 6 0.000001635 0.000000686 -0.000000254 25 6 0.000001583 0.000000040 -0.000000468 26 6 0.000000080 0.000000774 0.000000255 27 6 0.000000722 0.000002037 0.000000639 28 6 0.000001254 0.000002358 0.000000673 29 6 0.000000101 0.000001714 0.000000846 30 6 -0.000000292 0.000000346 0.000000103 31 6 -0.000000303 -0.000000321 -0.000000028 32 1 -0.000003517 0.000003563 0.000002815 33 1 -0.000003052 0.000001033 0.000001580 34 1 0.000000652 0.000000801 0.000000087 35 1 0.000000269 -0.000002221 -0.000001030 36 1 -0.000000181 -0.000004198 -0.000001913 37 1 -0.000000594 -0.000003046 -0.000001196 38 1 -0.000000400 -0.000001828 -0.000000771 39 1 0.000002073 0.000001805 0.000000135 40 1 0.000001805 0.000000602 -0.000000229 41 1 0.000001239 0.000002580 0.000000854 42 1 0.000000540 0.000002100 0.000000768 43 1 -0.000000689 -0.000000393 0.000000047 44 1 -0.000002178 -0.000001200 0.000000377 45 1 -0.000001928 -0.000000748 0.000000160 46 1 0.000002894 -0.000000195 -0.000000983 47 1 0.000003003 -0.000001846 -0.000001854 48 1 0.000002567 -0.000000609 -0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001587 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 0.000000089 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 20 38 44 DE= -2.68D-11 DEPred=-4.85D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00052 0.00184 0.00310 0.00376 0.00588 Eigenvalues --- 0.00806 0.00913 0.01017 0.01304 0.01640 Eigenvalues --- 0.01723 0.01810 0.01861 0.02069 0.02099 Eigenvalues --- 0.02150 0.02158 0.02182 0.02189 0.02197 Eigenvalues --- 0.02205 0.02212 0.02222 0.02233 0.02239 Eigenvalues --- 0.02252 0.02266 0.02276 0.02322 0.02388 Eigenvalues --- 0.02455 0.02490 0.03429 0.03998 0.04604 Eigenvalues --- 0.04778 0.05128 0.05440 0.05563 0.05659 Eigenvalues --- 0.05877 0.06019 0.06313 0.06924 0.07452 Eigenvalues --- 0.07983 0.08081 0.08727 0.09598 0.12597 Eigenvalues --- 0.14701 0.15288 0.15756 0.15944 0.15967 Eigenvalues --- 0.15983 0.15999 0.16000 0.16003 0.16006 Eigenvalues --- 0.16019 0.16049 0.16134 0.16983 0.17246 Eigenvalues --- 0.18700 0.19372 0.20602 0.21916 0.22033 Eigenvalues --- 0.22534 0.22849 0.23065 0.23518 0.23642 Eigenvalues --- 0.24132 0.24634 0.24780 0.24884 0.24996 Eigenvalues --- 0.25018 0.25253 0.25369 0.26173 0.26535 Eigenvalues --- 0.28768 0.29138 0.29521 0.29639 0.30638 Eigenvalues --- 0.33071 0.33316 0.34316 0.34529 0.34648 Eigenvalues --- 0.34697 0.34896 0.35094 0.35374 0.35458 Eigenvalues --- 0.35481 0.35495 0.35542 0.35556 0.35624 Eigenvalues --- 0.35681 0.35771 0.36019 0.36143 0.37596 Eigenvalues --- 0.38215 0.40052 0.40426 0.42121 0.42555 Eigenvalues --- 0.43221 0.43692 0.45671 0.45826 0.46446 Eigenvalues --- 0.46835 0.47020 0.47283 0.47398 0.47997 Eigenvalues --- 0.48159 0.48464 0.50172 0.51101 0.52716 Eigenvalues --- 0.53608 0.53897 0.54921 0.56288 0.60157 Eigenvalues --- 0.65190 0.68333 1.30556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.12279274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82819 0.17181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 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-0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 0.00000 -0.00000 3.13820 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 0.00000 0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 -0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.350470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962869 7.941684 6.658598 2 9 0 -2.021700 10.798219 2.891779 3 9 0 2.340158 9.548762 -0.065741 4 8 0 1.107779 8.410810 4.429556 5 7 0 1.137123 11.162254 5.060786 6 7 0 2.176242 10.890422 5.875300 7 7 0 2.718759 12.534274 4.423067 8 7 0 -0.480995 7.355511 6.489420 9 7 0 3.709328 4.232325 12.048014 10 6 0 3.097574 11.737417 5.457428 11 6 0 1.479990 12.138108 4.199629 12 6 0 -0.086319 10.389865 5.134534 13 6 0 -0.045582 9.171309 4.177165 14 6 0 -1.328654 8.303232 4.362003 15 6 0 -1.298322 7.074209 3.443599 16 6 0 -1.460454 7.856828 5.794844 17 6 0 -2.194788 7.253672 8.031966 18 6 0 -0.875200 7.013575 7.768237 19 6 0 2.936694 4.705266 11.327130 20 6 0 0.108125 6.427773 8.697544 21 6 0 -0.141863 6.379973 10.075015 22 6 0 0.780143 5.813315 10.940732 23 6 0 1.975531 5.291972 10.432133 24 6 0 2.241571 5.342707 9.059769 25 6 0 1.310155 5.908438 8.201740 26 6 0 0.055293 9.666599 2.739410 27 6 0 1.169647 9.361771 1.958929 28 6 0 1.256984 9.855266 0.666160 29 6 0 0.273913 10.652387 0.102188 30 6 0 -0.842612 10.962899 0.872026 31 6 0 -0.929584 10.468178 2.162357 32 1 0 4.074021 11.786697 5.917639 33 1 0 0.802444 12.521180 3.448686 34 1 0 0.991276 7.991008 5.300419 35 1 0 -2.195761 8.921219 4.114654 36 1 0 -2.751482 7.047861 8.934007 37 1 0 -1.055120 6.803932 10.478667 38 1 0 0.585980 5.779347 12.006705 39 1 0 3.170531 4.938127 8.674146 40 1 0 1.505547 5.945714 7.136341 41 1 0 1.963373 8.748351 2.365251 42 1 0 0.385677 11.017533 -0.911558 43 1 0 -1.644746 11.582283 0.488374 44 1 0 -0.932472 11.037362 4.898125 45 1 0 -0.174724 10.048375 6.167505 46 1 0 -0.407992 6.477755 3.652730 47 1 0 -2.184021 6.456661 3.607625 48 1 0 -1.277961 7.380586 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820218 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664641 4.225886 4.798061 0.000000 5 N 5.452981 3.849061 5.507443 2.823075 0.000000 6 N 5.976542 5.150981 6.092856 3.062721 1.347996 7 N 7.640051 5.275480 5.404260 4.426992 2.188767 8 N 2.555761 5.212392 7.465882 2.807294 4.376140 9 N 9.344697 12.640897 13.299707 9.070210 10.171604 10 C 7.251163 5.802725 5.989097 4.010251 2.081227 11 C 6.587525 3.970844 5.063397 3.752886 1.345897 12 C 4.073193 2.990385 5.799837 2.416510 1.448735 13 C 4.022442 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883574 2.439742 3.839578 15 C 3.722828 3.833540 5.628269 2.923686 5.025813 16 C 1.735085 4.170679 7.187055 2.960866 4.267562 17 C 1.717396 6.246222 9.560651 5.022278 5.933511 18 C 2.539891 6.278362 8.839509 4.126895 5.347081 19 C 8.189898 11.526703 12.394064 8.040679 9.175959 20 C 3.985000 7.572572 9.566489 4.811181 6.058065 21 C 4.697757 8.640229 10.910389 6.128386 7.046170 22 C 6.072624 9.873460 11.727304 7.017815 7.956906 23 C 6.756355 10.156453 11.333957 6.819903 8.000907 24 C 6.293370 9.272658 10.048659 5.669005 7.146944 25 C 4.977360 7.950277 9.091981 4.531247 6.123571 26 C 5.238765 2.370164 3.619858 2.354003 2.965826 27 C 6.417259 3.621917 2.346136 2.648047 3.586685 28 C 7.574844 4.073366 1.342718 4.033840 4.586428 29 C 7.798152 3.615651 2.348522 4.944301 5.058932 30 C 6.863501 2.344520 3.606829 4.793037 4.637327 31 C 5.543789 1.354142 4.062138 3.677473 3.626832 32 H 8.053009 6.876826 6.619326 4.733877 3.122419 33 H 6.741876 3.354777 4.852941 4.236800 2.134843 34 H 4.181189 4.770744 5.748196 0.973760 3.183630 35 H 2.831889 2.246964 6.200329 3.357537 4.126198 36 H 2.453792 7.148866 10.638363 6.086181 6.859396 37 H 4.418927 8.628410 11.412561 6.622079 7.290702 38 H 6.772908 10.727112 12.768304 8.038038 8.804842 39 H 7.120561 9.733227 9.916305 5.859268 7.478695 40 H 4.917202 7.348781 8.096204 3.682609 5.626363 41 H 6.584178 4.512206 2.586957 2.259941 3.711540 42 H 8.830677 4.506544 2.587024 5.986981 6.021171 43 H 7.284440 2.556015 4.507961 5.759128 5.368628 44 H 4.099389 2.295437 6.129112 3.358713 2.079731 45 H 3.528890 3.834574 6.740000 2.710516 2.046093 46 H 4.207817 4.674345 5.550716 2.576378 5.129769 47 H 3.481427 4.403170 6.597189 3.915382 5.940057 48 H 4.618353 3.532679 4.883509 3.300180 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464711 6.428673 0.000000 9 N 9.207769 11.315627 7.629618 0.000000 10 C 1.319421 1.359553 5.750850 10.006822 0.000000 11 C 2.202126 1.319630 5.653480 11.360832 2.087867 12 C 2.432790 3.601824 3.346460 10.005921 3.472367 13 C 3.282607 4.360228 2.972075 10.022134 4.254811 14 C 4.611715 5.855510 2.478428 10.051284 5.708334 15 C 5.705194 6.848986 3.166099 10.353204 6.717508 16 C 4.736530 6.420755 1.301190 8.886271 5.995702 17 C 6.081370 8.065473 2.308009 7.753436 7.398738 18 C 5.284359 7.388154 1.381191 6.860739 6.590710 19 C 8.279909 10.440640 6.489055 1.157718 9.161356 20 C 5.670750 7.897843 2.466489 5.386494 6.901266 21 C 6.584479 8.831937 3.731377 4.830817 7.779349 22 C 7.306484 9.560830 4.876783 3.507952 8.398339 23 C 7.221333 9.439926 5.083080 2.596146 8.218907 24 C 6.397051 8.570027 4.250934 3.509539 7.389312 25 C 5.566201 7.756562 2.869543 4.833137 6.686039 26 C 3.978690 4.260554 4.437490 11.381276 4.575083 27 C 4.322958 4.305404 5.222552 11.599605 4.647589 28 C 5.389964 4.840271 6.571127 12.929735 5.466856 29 C 6.083119 5.309310 7.227449 13.990069 6.150524 30 C 5.843927 5.269011 6.685742 13.817507 6.095150 31 C 4.859053 4.763400 5.349150 12.575039 5.355975 32 H 2.099207 2.151593 6.380480 9.735658 1.080589 33 H 3.230348 2.149850 6.130042 12.292418 3.149119 34 H 3.184530 4.939151 1.996288 8.188135 4.300782 35 H 5.108036 6.107519 3.321352 10.945045 6.144380 36 H 6.957257 8.965091 3.350487 7.704956 8.263776 37 H 6.952128 9.151463 4.067916 5.637018 8.172942 38 H 8.139173 10.377348 5.836365 3.485726 9.203246 39 H 6.652215 8.716492 4.893916 3.488760 7.522164 40 H 5.146863 7.227923 2.520394 5.649503 6.236756 41 H 4.117551 4.374750 4.992366 10.825838 4.447751 42 H 7.020236 6.016810 8.302771 15.001207 6.959640 43 H 6.640602 5.952166 7.431856 14.707593 6.870601 44 H 3.261988 3.974660 4.036345 10.907601 4.128459 45 H 2.514253 4.194640 2.729276 9.137434 3.750335 46 H 5.575814 6.859404 2.970285 9.616396 6.573429 47 H 6.619099 7.851088 3.465973 10.531828 7.694374 48 H 6.029979 6.829787 4.171012 11.311891 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336131 1.550191 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550550 1.534563 0.000000 16 C 5.433256 2.956439 2.519247 1.506546 2.483372 17 C 7.214466 4.761981 4.812058 3.914128 4.678566 18 C 6.674033 4.354085 4.270817 3.670323 4.345711 19 C 10.400500 8.933169 8.942119 8.924771 9.257284 20 C 7.397376 5.332074 5.290031 4.937468 5.477217 21 C 8.384908 6.363228 6.525753 6.143770 6.767204 22 C 9.270127 7.443621 7.596300 7.343458 7.881426 23 C 9.271421 7.635725 7.632743 7.538687 7.920486 24 C 8.389186 6.804436 6.612797 6.601532 6.860781 25 C 7.406384 5.607235 5.355516 5.238505 5.550053 26 C 3.204739 2.505950 1.524018 2.531183 3.008096 27 C 3.581214 3.566355 2.536460 3.624469 3.678050 28 C 4.212660 4.696448 3.806788 4.770072 4.688073 29 C 4.522280 5.052048 4.347541 5.121794 5.142014 30 C 4.224753 4.366844 3.843046 4.414749 4.684290 31 C 3.570041 3.090480 2.553974 3.112024 3.646447 32 H 3.131142 4.457894 5.180795 6.613882 7.562440 33 H 1.081539 2.859106 3.531497 4.813191 5.838042 34 H 4.318451 2.635004 1.931291 2.521940 3.087160 35 H 4.885359 2.765289 2.165576 1.093144 2.160361 36 H 8.138200 5.719098 5.870133 4.950113 5.679521 37 H 8.620123 6.508244 6.806802 6.303673 7.044457 38 H 10.108586 8.302746 8.556048 8.275100 8.863072 39 H 8.644013 7.270308 6.963192 7.082455 7.203618 40 H 6.853516 5.127548 4.644048 4.613842 4.771952 41 H 3.884463 3.816377 2.738217 3.875899 3.821549 42 H 5.345787 6.096882 5.430436 6.173881 6.111714 43 H 4.883270 5.043547 4.687996 5.084987 5.401491 44 H 2.742173 1.091383 2.188267 2.814223 4.237461 45 H 3.313246 1.091540 2.178847 2.763497 4.186621 46 H 5.991925 4.195690 2.767960 2.164036 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240165 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539453 4.938568 3.764853 2.455698 2.420779 25 C 4.155196 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761376 10.327935 6.781751 27 C 4.888407 7.255707 6.591167 10.609839 7.425907 28 C 6.138536 8.540382 7.941090 11.958269 8.807423 29 C 6.574916 8.973691 8.563278 12.979136 9.578882 30 C 5.853508 8.176277 7.947072 12.757364 9.094504 31 C 4.505101 6.810735 6.585069 11.495753 7.753088 32 H 6.788915 8.019767 7.120547 8.983472 7.223176 33 H 5.690461 7.598454 7.197689 11.301036 8.072310 34 H 2.504684 4.260988 3.244878 7.134564 3.842410 35 H 2.120529 4.257470 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209214 6.600767 2.935604 37 H 4.817788 2.736321 2.724472 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878843 4.636388 2.673430 3.405573 40 H 3.774803 4.025591 2.684693 4.598870 2.150006 41 H 4.927425 7.185822 6.345014 9.879735 6.994638 42 H 7.640294 10.040522 9.641594 14.004924 10.652594 43 H 6.486263 8.714655 8.629120 13.629439 9.850482 44 H 3.346440 5.072545 4.942841 9.818248 6.063557 45 H 2.568045 3.920107 3.501860 8.053041 4.426043 46 H 2.756478 4.792953 4.176456 8.557163 5.071392 47 H 2.695913 4.495569 4.397029 9.427612 5.582297 48 H 3.437557 5.712121 5.400465 10.232188 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040640 9.090373 9.055533 7.963844 6.748001 27 C 8.745400 9.665197 9.434400 8.229449 7.135681 28 C 10.127240 11.051315 10.803434 9.580463 8.506776 29 C 10.857425 11.880527 11.761689 10.597294 9.443601 30 C 10.304818 11.424990 11.467214 10.398937 9.160060 31 C 8.941146 10.082201 10.179489 9.159748 7.891883 32 H 8.018112 8.471268 8.183261 7.399720 6.885492 33 H 9.083742 10.056177 10.119590 9.224197 8.159513 34 H 5.164902 6.049798 5.881160 4.765444 3.585589 35 H 6.797230 8.069102 8.395335 7.546511 6.170298 36 H 2.925420 4.245399 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335569 9.140752 8.776178 7.516141 6.523527 42 H 11.936920 12.950531 12.805819 11.622193 10.488552 43 H 11.010285 12.182482 12.310677 11.291793 10.020977 44 H 7.008318 8.169260 8.490655 7.734528 6.499932 45 H 5.359747 6.452224 6.740476 6.028847 4.845830 46 H 6.428540 7.414048 7.283376 6.127364 4.895880 47 H 6.782583 7.935655 8.076651 7.110038 5.797906 48 H 7.827482 8.928381 8.918391 7.807355 6.525331 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544920 5.476043 6.264516 7.038960 7.092964 33 H 3.034788 3.512275 3.880226 3.869210 3.431272 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741191 4.020846 4.968501 5.019573 4.063755 36 H 7.287579 8.329534 9.607633 10.007330 9.163343 37 H 8.326102 9.169408 10.532889 11.146670 10.470421 38 H 10.063554 10.683268 12.069437 12.867067 12.364917 39 H 8.202698 8.286513 9.589982 10.701478 10.643133 40 H 5.939801 6.211914 7.563704 8.552719 8.362275 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909236 4.960301 4.027791 45 H 3.456949 4.471114 5.687870 6.111806 5.415212 46 H 3.349256 3.698034 4.806176 5.522581 5.295067 47 H 4.008993 4.733386 5.660675 5.994467 5.439583 48 H 2.668673 3.179045 3.942084 4.286199 3.917009 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928644 4.897656 0.000000 35 H 2.794235 7.125439 4.732067 3.525413 0.000000 36 H 7.802123 8.839826 8.525043 5.301012 5.200429 37 H 9.088645 8.481686 9.249762 5.693078 6.803281 38 H 11.008781 9.237499 10.896736 7.073187 8.938339 39 H 9.476065 7.437576 9.508731 5.044925 8.090184 40 H 7.150040 6.496105 7.571652 2.796125 5.628846 41 H 3.371672 5.128923 4.093388 3.183356 4.515384 42 H 3.388312 7.799579 4.631023 6.936516 6.026704 43 H 2.134223 7.888156 3.953949 6.557564 4.531533 44 H 2.794353 5.163903 2.704168 3.625317 2.586075 45 H 4.097226 4.597394 3.802841 2.518761 3.093423 46 H 4.291474 7.307744 6.166828 2.638704 3.062680 47 H 4.444623 8.538650 6.761850 3.911813 2.516200 48 H 3.115906 7.775872 5.644763 3.736520 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307188 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291959 4.959199 4.300407 0.000000 40 H 4.750645 4.297056 4.959206 2.480372 0.000000 41 H 8.262571 8.872406 10.181838 7.468413 5.552268 42 H 11.069563 12.229781 13.941314 11.687614 9.578421 43 H 9.649590 11.089917 13.089009 11.590452 9.267725 44 H 5.959300 7.005670 8.971305 8.263997 6.072761 45 H 4.826624 5.466958 7.273206 6.602168 4.538038 46 H 5.805932 6.864297 8.441839 6.355383 4.010018 47 H 5.389052 6.971817 8.869961 7.526407 5.130869 48 H 6.710905 8.106941 9.920521 8.073302 5.681897 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957376 4.500020 0.000000 45 H 4.551775 7.167039 6.063528 1.778651 0.000000 46 H 3.526554 6.486311 6.131796 4.755639 4.373537 47 H 4.898593 6.915773 6.024330 4.920831 4.846717 48 H 3.518229 5.189470 4.628745 4.444699 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458843405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000019 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2261 264. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000026 -0.000003618 -0.000001630 2 9 -0.000001136 -0.000001544 -0.000000314 3 9 0.000001447 0.000003786 0.000001379 4 8 0.000000515 0.000001145 0.000000428 5 7 -0.000002682 0.000000730 0.000001354 6 7 -0.000002605 0.000001787 0.000001628 7 7 -0.000003629 0.000002813 0.000002583 8 7 0.000000904 -0.000001145 -0.000000777 9 7 0.000001286 0.000001200 0.000000269 10 6 -0.000003061 0.000002683 0.000002147 11 6 -0.000002913 0.000001529 0.000001480 12 6 -0.000001468 0.000000038 0.000000442 13 6 0.000000124 -0.000000286 0.000000204 14 6 0.000000730 -0.000001205 -0.000000902 15 6 0.000002304 -0.000001042 -0.000001313 16 6 0.000000333 -0.000001986 -0.000001011 17 6 -0.000000023 -0.000003516 -0.000001557 18 6 0.000000408 -0.000001751 -0.000001195 19 6 0.000000950 0.000000813 -0.000000022 20 6 0.000000436 -0.000001224 -0.000000709 21 6 -0.000000069 -0.000001912 -0.000000813 22 6 -0.000000106 -0.000001178 -0.000000556 23 6 0.000001004 -0.000000030 -0.000000189 24 6 0.000001455 0.000000784 -0.000000438 25 6 0.000001503 -0.000000010 -0.000000447 26 6 0.000000210 0.000000710 0.000000213 27 6 0.000000736 0.000001956 0.000000709 28 6 0.000001174 0.000002429 0.000000554 29 6 0.000000279 0.000001658 0.000000792 30 6 -0.000000284 0.000000309 0.000000187 31 6 -0.000000280 -0.000000257 -0.000000134 32 1 -0.000003495 0.000003549 0.000002833 33 1 -0.000003082 0.000001124 0.000001500 34 1 0.000000649 0.000000712 0.000000078 35 1 0.000000254 -0.000002153 -0.000001080 36 1 -0.000000178 -0.000004256 -0.000001928 37 1 -0.000000608 -0.000002987 -0.000001197 38 1 -0.000000349 -0.000001812 -0.000000725 39 1 0.000002108 0.000001771 0.000000175 40 1 0.000001779 0.000000608 -0.000000260 41 1 0.000001219 0.000002604 0.000000864 42 1 0.000000547 0.000002087 0.000000794 43 1 -0.000000726 -0.000000385 0.000000075 44 1 -0.000002262 -0.000001154 0.000000267 45 1 -0.000001967 -0.000000736 0.000000223 46 1 0.000002940 -0.000000146 -0.000000983 47 1 0.000003015 -0.000001881 -0.000001837 48 1 0.000002588 -0.000000613 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004256 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000062 Search for a local minimum. Step number 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 38 45 DE= -2.18D-11 DEPred=-4.35D-12 R= 5.02D+00 Trust test= 5.02D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00224 0.00304 0.00437 0.00522 Eigenvalues --- 0.00722 0.00973 0.01094 0.01325 0.01618 Eigenvalues --- 0.01710 0.01792 0.01845 0.02069 0.02099 Eigenvalues --- 0.02147 0.02153 0.02168 0.02185 0.02196 Eigenvalues --- 0.02205 0.02211 0.02217 0.02230 0.02239 Eigenvalues --- 0.02245 0.02268 0.02276 0.02315 0.02399 Eigenvalues --- 0.02473 0.02487 0.03241 0.03859 0.04569 Eigenvalues --- 0.04800 0.05155 0.05410 0.05548 0.05659 Eigenvalues --- 0.05862 0.06014 0.06228 0.06911 0.07660 Eigenvalues --- 0.08112 0.08387 0.08680 0.09543 0.12398 Eigenvalues --- 0.14413 0.15120 0.15773 0.15944 0.15976 Eigenvalues --- 0.15990 0.15999 0.16003 0.16004 0.16008 Eigenvalues --- 0.16021 0.16043 0.16133 0.16774 0.17064 Eigenvalues --- 0.18756 0.19490 0.20928 0.21782 0.22007 Eigenvalues --- 0.22666 0.22900 0.23022 0.23584 0.23766 Eigenvalues --- 0.24432 0.24651 0.24805 0.24866 0.24959 Eigenvalues --- 0.25032 0.25340 0.25806 0.26274 0.26401 Eigenvalues --- 0.28333 0.29327 0.29528 0.30106 0.30699 Eigenvalues --- 0.33138 0.33219 0.34250 0.34522 0.34585 Eigenvalues --- 0.34701 0.34837 0.35001 0.35314 0.35409 Eigenvalues --- 0.35478 0.35493 0.35537 0.35546 0.35585 Eigenvalues --- 0.35637 0.35761 0.36048 0.36114 0.37957 Eigenvalues --- 0.38716 0.39749 0.40578 0.42477 0.42549 Eigenvalues --- 0.43353 0.43523 0.45822 0.45883 0.46691 Eigenvalues --- 0.46800 0.46918 0.47160 0.47486 0.47734 Eigenvalues --- 0.48048 0.48412 0.50193 0.51849 0.52348 Eigenvalues --- 0.53467 0.53671 0.54379 0.56047 0.59843 Eigenvalues --- 0.64748 0.66595 1.29945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.85314543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24480093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24643 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08020 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.12135 0.00000 0.00000 -0.00000 -0.00000 3.12135 D3 0.00730 0.00000 0.00000 0.00001 0.00001 0.00730 D4 -3.11142 0.00000 0.00000 0.00001 0.00001 -3.11141 D5 1.21176 0.00000 0.00000 0.00000 0.00000 1.21177 D6 -0.90989 -0.00000 0.00000 0.00000 0.00000 -0.90988 D7 -3.00711 0.00000 0.00000 0.00000 0.00000 -3.00710 D8 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 -0.00001 -0.00001 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 0.00000 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-0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.790413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941680 6.658596 2 9 0 -2.021700 10.798214 2.891780 3 9 0 2.340165 9.548767 -0.065734 4 8 0 1.107784 8.410817 4.429565 5 7 0 1.137115 11.162264 5.060787 6 7 0 2.176242 10.890433 5.875291 7 7 0 2.718742 12.534291 4.423059 8 7 0 -0.480993 7.355508 6.489420 9 7 0 3.709322 4.232312 12.048011 10 6 0 3.097569 11.737431 5.457412 11 6 0 1.479972 12.138120 4.199629 12 6 0 -0.086322 10.389868 5.134540 13 6 0 -0.045579 9.171312 4.177171 14 6 0 -1.328649 8.303230 4.362003 15 6 0 -1.298308 7.074210 3.443596 16 6 0 -1.460453 7.856824 5.794843 17 6 0 -2.194790 7.253662 8.031963 18 6 0 -0.875200 7.013571 7.768236 19 6 0 2.936688 4.705258 11.327129 20 6 0 0.108123 6.427769 8.697543 21 6 0 -0.141849 6.380005 10.075019 22 6 0 0.780157 5.813346 10.940736 23 6 0 1.975527 5.291966 10.432132 24 6 0 2.241551 5.342664 9.059763 25 6 0 1.310136 5.908396 8.201734 26 6 0 0.055298 9.666603 2.739416 27 6 0 1.169653 9.361777 1.958937 28 6 0 1.256990 9.855269 0.666166 29 6 0 0.273917 10.652386 0.102192 30 6 0 -0.842610 10.962896 0.872028 31 6 0 -0.929582 10.468176 2.162359 32 1 0 4.074020 11.786711 5.917615 33 1 0 0.802418 12.521193 3.448694 34 1 0 0.991280 7.991011 5.300425 35 1 0 -2.195757 8.921214 4.114651 36 1 0 -2.751484 7.047843 8.934002 37 1 0 -1.055090 6.803995 10.478672 38 1 0 0.586008 5.779407 12.006712 39 1 0 3.170497 4.938055 8.674137 40 1 0 1.505514 5.945645 7.136332 41 1 0 1.963381 8.748359 2.365260 42 1 0 0.385681 11.017531 -0.911555 43 1 0 -1.644746 11.582276 0.488374 44 1 0 -0.932480 11.037359 4.898133 45 1 0 -0.174724 10.048378 6.167511 46 1 0 -0.407973 6.477763 3.652727 47 1 0 -2.184002 6.456655 3.607620 48 1 0 -1.277949 7.380589 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820216 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664641 4.225886 4.798062 0.000000 5 N 5.452982 3.849057 5.507443 2.823076 0.000000 6 N 5.976550 5.150977 6.092841 3.062714 1.347996 7 N 7.640051 5.275469 5.404251 4.426992 2.188767 8 N 2.555762 5.212391 7.465880 2.807293 4.376146 9 N 9.344694 12.640896 13.299703 9.070206 10.171616 10 C 7.251169 5.802716 5.989078 4.010246 2.081228 11 C 6.587522 3.970834 5.063399 3.752890 1.345897 12 C 4.073192 2.990386 5.799840 2.416510 1.448734 13 C 4.022441 2.864279 4.882263 1.404386 2.478595 14 C 2.841783 2.977720 5.883571 2.439743 3.839578 15 C 3.722834 3.833537 5.628260 2.923684 5.025811 16 C 1.735085 4.170677 7.187053 2.960867 4.267567 17 C 1.717396 6.246222 9.560650 5.022278 5.933519 18 C 2.539890 6.278360 8.839506 4.126893 5.347087 19 C 8.189895 11.526701 12.394061 8.040675 9.175970 20 C 3.984999 7.572570 9.566486 4.811179 6.058074 21 C 4.697757 8.640216 10.910376 6.128371 7.046152 22 C 6.072623 9.873449 11.727291 7.017802 7.956892 23 C 6.756353 10.156451 11.333954 6.819900 8.000918 24 C 6.293366 9.272667 10.048668 5.669015 7.146981 25 C 4.977357 7.950287 9.091990 4.531261 6.123611 26 C 5.238765 2.370164 3.619858 2.354003 2.965821 27 C 6.417258 3.621917 2.346136 2.648048 3.586682 28 C 7.574843 4.073366 1.342717 4.033841 4.586426 29 C 7.798150 3.615651 2.348522 4.944302 5.058928 30 C 6.863499 2.344520 3.606829 4.793038 4.637323 31 C 5.543788 1.354142 4.062138 3.677473 3.626827 32 H 8.053018 6.876817 6.619299 4.733868 3.122419 33 H 6.741868 3.354766 4.852956 4.236808 2.134843 34 H 4.181189 4.770745 5.748196 0.973760 3.183636 35 H 2.831890 2.246962 6.200326 3.357538 4.126198 36 H 2.453793 7.148868 10.638363 6.086181 6.859406 37 H 4.418928 8.628386 11.412538 6.622054 7.290662 38 H 6.772908 10.727094 12.768285 8.038018 8.804814 39 H 7.120557 9.733243 9.916323 5.859288 7.478751 40 H 4.917197 7.348801 8.096226 3.682642 5.626430 41 H 6.584177 4.512205 2.586957 2.259941 3.711539 42 H 8.830675 4.506544 2.587024 5.986981 6.021168 43 H 7.284437 2.556014 4.507962 5.759128 5.368624 44 H 4.099382 2.295440 6.129119 3.358713 2.079731 45 H 3.528893 3.834578 6.740001 2.710514 2.046094 46 H 4.207824 4.674340 5.550701 2.576373 5.129764 47 H 3.481434 4.403169 6.597179 3.915379 5.940056 48 H 4.618356 3.532674 4.883500 3.300182 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464722 6.428682 0.000000 9 N 9.207789 11.315653 7.629615 0.000000 10 C 1.319421 1.359553 5.750860 10.006849 0.000000 11 C 2.202126 1.319630 5.653486 11.360850 2.087868 12 C 2.432790 3.601823 3.346462 10.005923 3.472366 13 C 3.282602 4.360225 2.972074 10.022131 4.254805 14 C 4.611715 5.855508 2.478427 10.051281 5.708332 15 C 5.705190 6.848979 3.166098 10.353197 6.717501 16 C 4.736539 6.420759 1.301190 8.886268 5.995709 17 C 6.081386 8.065483 2.308010 7.753433 7.398753 18 C 5.284372 7.388164 1.381191 6.860737 6.590724 19 C 8.279928 10.440663 6.489052 1.157718 9.161381 20 C 5.670766 7.897858 2.466489 5.386492 6.901285 21 C 6.584467 8.831923 3.731373 4.830817 7.779339 22 C 7.306476 9.560822 4.876779 3.507953 8.398334 23 C 7.221352 9.439947 5.083078 2.596146 8.218931 24 C 6.397098 8.570078 4.250936 3.509538 7.389367 25 C 5.566252 7.756612 2.869547 4.833135 6.686094 26 C 3.978677 4.260542 4.437488 11.381272 4.575068 27 C 4.322943 4.305394 5.222550 11.599601 4.647571 28 C 5.389951 4.840260 6.571125 12.929732 5.466837 29 C 6.083106 5.309296 7.227446 13.990066 6.150506 30 C 5.843916 5.268997 6.685740 13.817505 6.095134 31 C 4.859043 4.763387 5.349149 12.575036 5.355962 32 H 2.099207 2.151594 6.380491 9.735692 1.080589 33 H 3.230347 2.149850 6.130046 12.292432 3.149119 34 H 3.184533 4.939158 1.996287 8.188131 4.300786 35 H 5.108038 6.107515 3.321352 10.945043 6.144378 36 H 6.957276 8.965104 3.350488 7.704951 8.263796 37 H 6.952093 9.151423 4.067909 5.637020 8.172907 38 H 8.139150 10.377322 5.836360 3.485727 9.203223 39 H 6.652284 8.716568 4.893920 3.488758 7.522244 40 H 5.146943 7.228002 2.520401 5.649502 6.236841 41 H 4.117536 4.374744 4.992364 10.825833 4.447734 42 H 7.020223 6.016796 8.302768 15.001204 6.959622 43 H 6.640593 5.952151 7.431853 14.707591 6.870587 44 H 3.261990 3.974660 4.036343 10.907600 4.128461 45 H 2.514257 4.194642 2.729281 9.137435 3.750338 46 H 5.575806 6.859394 2.970285 9.616390 6.573418 47 H 6.619096 7.851082 3.465969 10.531816 7.694368 48 H 6.029972 6.829777 4.171012 11.311886 6.892283 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756164 2.548382 1.560127 0.000000 15 C 5.825256 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519247 1.506547 2.483373 17 C 7.214471 4.761984 4.812058 3.914129 4.678568 18 C 6.674039 4.354086 4.270815 3.670321 4.345711 19 C 10.400516 8.933171 8.942116 8.924768 9.257279 20 C 7.397386 5.332076 5.290029 4.937467 5.477216 21 C 8.384891 6.363208 6.525738 6.143764 6.767207 22 C 9.270115 7.443604 7.596287 7.343453 7.881427 23 C 9.271435 7.635726 7.632741 7.538684 7.920481 24 C 8.389227 6.804457 6.612807 6.601532 6.860771 25 C 7.406426 5.607260 5.355529 5.238507 5.550043 26 C 3.204733 2.505951 1.524018 2.531182 3.008093 27 C 3.581212 3.566357 2.536461 3.624467 3.678044 28 C 4.212659 4.696451 3.806789 4.770070 4.688065 29 C 4.522275 5.052051 4.347542 5.121791 5.142005 30 C 4.224745 4.366846 3.843047 4.414746 4.684283 31 C 3.570032 3.090482 2.553975 3.112022 3.646442 32 H 3.131143 4.457894 5.180787 6.613879 7.562430 33 H 1.081539 2.859105 3.531499 4.813189 5.838039 34 H 4.318459 2.635006 1.931291 2.521941 3.087159 35 H 4.885355 2.765292 2.165577 1.093144 2.160360 36 H 8.138208 5.719103 5.870134 4.950114 5.679523 37 H 8.620082 6.508206 6.806777 6.303664 7.044464 38 H 10.108559 8.302718 8.556029 8.275094 8.863076 39 H 8.644076 7.270343 6.963211 7.082458 7.203605 40 H 6.853585 5.127595 4.644076 4.613847 4.771936 41 H 3.884466 3.816379 2.738217 3.875897 3.821544 42 H 5.345783 6.096885 5.430437 6.173878 6.111705 43 H 4.883261 5.043549 4.687997 5.084984 5.401483 44 H 2.742172 1.091383 2.188267 2.814222 4.237459 45 H 3.313246 1.091540 2.178847 2.763502 4.186625 46 H 5.991919 4.195688 2.767956 2.164035 1.091870 47 H 6.786326 4.711890 3.502370 2.170383 1.092123 48 H 5.787549 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737790 6.609428 5.703027 0.000000 20 C 3.595594 2.535449 1.474348 4.228776 0.000000 21 C 4.715889 3.025214 2.502091 3.721552 1.400788 22 C 5.972967 4.402927 3.774321 2.455155 2.420962 23 C 6.315766 5.196210 4.264612 1.438428 2.790349 24 C 5.539453 4.938563 3.764852 2.455697 2.420779 25 C 4.155196 3.758067 2.486971 3.723077 1.400146 26 C 3.861145 6.236685 5.761375 10.327932 6.781749 27 C 4.888407 7.255707 6.591165 10.609836 7.425905 28 C 6.138535 8.540381 7.941088 11.958266 8.807421 29 C 6.574914 8.973690 8.563275 12.979133 9.578880 30 C 5.853506 8.176276 7.947070 12.757361 9.094502 31 C 4.505100 6.810735 6.585067 11.495750 7.753087 32 H 6.788923 8.019786 7.120564 8.983504 7.223199 33 H 5.690460 7.598453 7.197690 11.301048 8.072316 34 H 2.504685 4.260989 3.244877 7.134560 3.842408 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600762 2.935602 37 H 4.817782 2.736330 2.724472 4.588994 2.160331 38 H 6.862287 5.069999 4.650051 2.672326 3.405781 39 H 6.185082 5.878837 4.636387 2.673430 3.405573 40 H 3.774805 4.025582 2.684691 4.598869 2.150006 41 H 4.927425 7.185821 6.345012 9.879732 6.994636 42 H 7.640291 10.040521 9.641591 14.004921 10.652592 43 H 6.486261 8.714654 8.629117 13.629436 9.850480 44 H 3.346438 5.072542 4.942837 9.818246 6.063554 45 H 2.568051 3.920113 3.501862 8.053041 4.426045 46 H 2.756481 4.792957 4.176458 8.557159 5.071392 47 H 2.695912 4.495570 4.397026 9.427601 5.582292 48 H 3.437557 5.712123 5.400466 10.232184 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407780 1.387011 0.000000 26 C 8.040626 9.090361 9.055530 7.963853 6.748012 27 C 8.745387 9.665184 9.434397 8.229458 7.135692 28 C 10.127226 11.051302 10.803431 9.580472 8.506786 29 C 10.857411 11.880514 11.761686 10.597303 9.443611 30 C 10.304805 11.424978 11.467212 10.398946 9.160070 31 C 8.941132 10.082189 10.179487 9.159757 7.891893 32 H 8.018106 8.471267 8.183291 7.399782 6.885553 33 H 9.083722 10.056162 10.119601 9.224234 8.159550 34 H 5.164888 6.049785 5.881157 4.765453 3.585603 35 H 6.797225 8.069098 8.395333 7.546513 6.170301 36 H 2.925427 4.245403 5.260430 5.277675 4.281508 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335555 9.140739 8.776174 7.516150 6.523538 42 H 11.936906 12.950519 12.805817 11.622201 10.488561 43 H 11.010272 12.182470 12.310675 11.291802 10.020987 44 H 7.008294 8.169240 8.490653 7.734545 6.499951 45 H 5.359725 6.452206 6.740477 6.028868 4.845856 46 H 6.428546 7.414052 7.283373 6.127354 4.895870 47 H 6.782588 7.935657 8.076642 7.110018 5.797885 48 H 7.827485 8.928382 8.918388 7.807348 6.525325 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544902 5.476020 6.264491 7.038937 7.092946 33 H 3.034789 3.512285 3.880238 3.869216 3.431270 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020844 4.968498 5.019570 4.063752 36 H 7.287580 8.329534 9.607633 10.007330 9.163344 37 H 8.326078 9.169385 10.532866 11.146646 10.470398 38 H 10.063535 10.683249 12.069418 12.867048 12.364898 39 H 8.202716 8.286532 9.590000 10.701495 10.643150 40 H 5.939825 6.211939 7.563727 8.552740 8.362296 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983141 4.909243 4.960308 4.027797 45 H 3.456949 4.471115 5.687872 6.111809 5.415216 46 H 3.349248 3.698023 4.806163 5.522568 5.295057 47 H 4.008991 4.733381 5.660667 5.994460 5.439578 48 H 2.668670 3.179041 3.942076 4.286190 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393475 0.000000 33 H 2.978146 4.163943 0.000000 34 H 4.435484 4.928646 4.897665 0.000000 35 H 2.794233 7.125438 4.732061 3.525414 0.000000 36 H 7.802125 8.839851 8.525044 5.301012 5.200432 37 H 9.088621 8.481655 9.249718 5.693055 6.803271 38 H 11.008763 9.237480 10.896706 7.073169 8.938333 39 H 9.476083 7.437665 9.508788 5.044944 8.090189 40 H 7.150062 6.496194 7.571713 2.796160 5.628852 41 H 3.371672 5.128900 4.093402 3.183355 4.515382 42 H 3.388311 7.799555 4.631030 6.936517 6.026700 43 H 2.134222 7.888140 3.953943 6.557565 4.531529 44 H 2.794358 5.163905 2.704165 3.625318 2.586075 45 H 4.097229 4.597399 3.802839 2.518762 3.093430 46 H 4.291465 7.307730 6.166825 2.638700 3.062679 47 H 4.444621 8.538642 6.761847 3.911809 2.516201 48 H 3.115899 7.775859 5.644759 3.736521 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307210 0.000000 38 H 4.710555 2.465338 0.000000 39 H 6.291947 4.959200 4.300409 0.000000 40 H 4.750631 4.297057 4.959207 2.480373 0.000000 41 H 8.262571 8.872383 10.181819 7.468432 5.552295 42 H 11.069562 12.229758 13.941295 11.687631 9.578441 43 H 9.649590 11.089893 13.088991 11.590469 9.267745 44 H 5.959299 7.005628 8.971274 8.264027 6.072800 45 H 4.826632 5.466916 7.273177 6.602203 4.538086 46 H 5.805936 6.864307 8.441846 6.355368 4.009998 47 H 5.389052 6.971832 8.869969 7.526380 5.130834 48 H 6.710906 8.106945 9.920524 8.073293 5.681886 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957383 4.500026 0.000000 45 H 4.551775 7.167041 6.063531 1.778651 0.000000 46 H 3.526542 6.486297 6.131786 4.755635 4.373538 47 H 4.898586 6.915765 6.024325 4.920831 4.846722 48 H 3.518226 5.189460 4.628736 4.444698 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460001359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000018 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2559 467. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000124 -0.000003955 -0.000001944 2 9 -0.000001012 -0.000001506 -0.000000345 3 9 0.000001625 0.000003765 0.000001249 4 8 0.000000686 0.000001084 0.000000247 5 7 -0.000002273 0.000000949 0.000001269 6 7 -0.000002585 0.000001558 0.000001698 7 7 -0.000003392 0.000002652 0.000002218 8 7 0.000000485 -0.000001220 -0.000000684 9 7 0.000001180 0.000001359 0.000000254 10 6 -0.000003485 0.000002950 0.000002318 11 6 -0.000002986 0.000001673 0.000001873 12 6 -0.000001724 -0.000000508 0.000000286 13 6 -0.000000255 0.000000090 0.000000023 14 6 0.000000816 -0.000001149 -0.000000883 15 6 0.000002351 -0.000001062 -0.000001188 16 6 0.000000635 -0.000001634 -0.000001115 17 6 0.000000216 -0.000003004 -0.000001553 18 6 0.000000449 -0.000002287 -0.000001018 19 6 0.000001151 0.000000508 0.000000032 20 6 0.000000641 -0.000001298 -0.000000790 21 6 -0.000000034 -0.000001988 -0.000001063 22 6 0.000000180 -0.000001354 -0.000000665 23 6 0.000000827 0.000000153 -0.000000265 24 6 0.000001524 0.000000744 -0.000000004 25 6 0.000001146 0.000000228 -0.000000340 26 6 0.000000036 0.000000492 0.000000162 27 6 0.000000820 0.000001984 0.000000643 28 6 0.000000849 0.000002504 0.000000972 29 6 0.000000426 0.000001601 0.000000607 30 6 -0.000000255 0.000000278 0.000000216 31 6 -0.000000411 -0.000000210 0.000000125 32 1 -0.000003518 0.000003605 0.000002803 33 1 -0.000003001 0.000001129 0.000001502 34 1 0.000000581 0.000000734 0.000000194 35 1 0.000000268 -0.000002051 -0.000001055 36 1 -0.000000121 -0.000004116 -0.000001947 37 1 -0.000000643 -0.000003015 -0.000001232 38 1 -0.000000308 -0.000001884 -0.000000770 39 1 0.000002076 0.000001834 0.000000239 40 1 0.000001790 0.000000653 -0.000000247 41 1 0.000001257 0.000002620 0.000000852 42 1 0.000000516 0.000002098 0.000000839 43 1 -0.000000708 -0.000000384 0.000000054 44 1 -0.000002246 -0.000001026 0.000000134 45 1 -0.000001857 -0.000000783 0.000000256 46 1 0.000002911 -0.000000198 -0.000001025 47 1 0.000002909 -0.000001963 -0.000001861 48 1 0.000002587 -0.000000650 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004116 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000069 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 38 46 DE= 3.96D-11 DEPred=-1.79D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00231 0.00257 0.00292 0.00562 Eigenvalues --- 0.00758 0.00984 0.00996 0.01328 0.01632 Eigenvalues --- 0.01713 0.01798 0.01849 0.02073 0.02100 Eigenvalues --- 0.02148 0.02155 0.02171 0.02189 0.02196 Eigenvalues --- 0.02204 0.02212 0.02223 0.02230 0.02238 Eigenvalues --- 0.02247 0.02267 0.02276 0.02313 0.02389 Eigenvalues --- 0.02465 0.02492 0.03395 0.04053 0.04607 Eigenvalues --- 0.04866 0.05171 0.05439 0.05556 0.05661 Eigenvalues --- 0.05825 0.05915 0.06327 0.06926 0.07182 Eigenvalues --- 0.07758 0.08393 0.08715 0.09544 0.12395 Eigenvalues --- 0.15057 0.15369 0.15760 0.15939 0.15981 Eigenvalues --- 0.15989 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16020 0.16052 0.16247 0.17075 0.17275 Eigenvalues --- 0.18805 0.19818 0.20906 0.21898 0.22065 Eigenvalues --- 0.22824 0.22953 0.23317 0.23601 0.23925 Eigenvalues --- 0.24459 0.24631 0.24793 0.24905 0.24961 Eigenvalues --- 0.25044 0.25432 0.25874 0.26217 0.27264 Eigenvalues --- 0.28578 0.29432 0.29517 0.30691 0.30864 Eigenvalues --- 0.33098 0.33630 0.34233 0.34546 0.34609 Eigenvalues --- 0.34719 0.34761 0.35007 0.35335 0.35420 Eigenvalues --- 0.35486 0.35493 0.35540 0.35546 0.35595 Eigenvalues --- 0.35608 0.35757 0.36070 0.36150 0.37789 Eigenvalues --- 0.38811 0.39652 0.40327 0.42313 0.42552 Eigenvalues --- 0.43290 0.43609 0.45820 0.46042 0.46647 Eigenvalues --- 0.46874 0.47015 0.47268 0.47410 0.47767 Eigenvalues --- 0.48049 0.48642 0.50199 0.51095 0.52258 Eigenvalues --- 0.53310 0.53581 0.54206 0.56245 0.60038 Eigenvalues --- 0.64928 0.67425 1.30042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.91053200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47231 0.52769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.015830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941664 6.658590 2 9 0 -2.021698 10.798223 2.891784 3 9 0 2.340156 9.548761 -0.065741 4 8 0 1.107778 8.410809 4.429557 5 7 0 1.137124 11.162250 5.060791 6 7 0 2.176243 10.890413 5.875302 7 7 0 2.718763 12.534269 4.423074 8 7 0 -0.480996 7.355511 6.489418 9 7 0 3.709334 4.232345 12.048017 10 6 0 3.097578 11.737407 5.457430 11 6 0 1.479992 12.138106 4.199636 12 6 0 -0.086319 10.389864 5.134537 13 6 0 -0.045583 9.171308 4.177167 14 6 0 -1.328655 8.303232 4.362001 15 6 0 -1.298324 7.074213 3.443592 16 6 0 -1.460457 7.856823 5.794841 17 6 0 -2.194793 7.253653 8.031958 18 6 0 -0.875202 7.013569 7.768233 19 6 0 2.936698 4.705282 11.327132 20 6 0 0.108124 6.427772 8.697541 21 6 0 -0.141859 6.379988 10.075014 22 6 0 0.780149 5.813335 10.940732 23 6 0 1.975533 5.291982 10.432134 24 6 0 2.241568 5.342701 9.059768 25 6 0 1.310150 5.908427 8.201737 26 6 0 0.055293 9.666601 2.739412 27 6 0 1.169646 9.361772 1.958931 28 6 0 1.256984 9.855267 0.666161 29 6 0 0.273913 10.652390 0.102190 30 6 0 -0.842611 10.962904 0.872029 31 6 0 -0.929583 10.468181 2.162360 32 1 0 4.074026 11.786682 5.917640 33 1 0 0.802446 12.521182 3.448696 34 1 0 0.991276 7.991006 5.300419 35 1 0 -2.195761 8.921221 4.114654 36 1 0 -2.751488 7.047832 8.933996 37 1 0 -1.055111 6.803956 10.478665 38 1 0 0.585992 5.779380 12.006707 39 1 0 3.170525 4.938113 8.674144 40 1 0 1.505537 5.945692 7.136337 41 1 0 1.963371 8.748349 2.365251 42 1 0 0.385677 11.017537 -0.911555 43 1 0 -1.644744 11.582289 0.488379 44 1 0 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6.246226 9.560650 5.022279 5.933519 18 C 2.539891 6.278361 8.839507 4.126893 5.347079 19 C 8.189897 11.526696 12.394059 8.040673 9.175944 20 C 3.985000 7.572569 9.566486 4.811178 6.058059 21 C 4.697757 8.640220 10.910382 6.128378 7.046153 22 C 6.072624 9.873451 11.727297 7.017807 7.956886 23 C 6.756354 10.156447 11.333953 6.819898 8.000894 24 C 6.293368 9.272657 10.048660 5.669005 7.146941 25 C 4.977359 7.950278 9.091982 4.531249 6.123573 26 C 5.238769 2.370164 3.619858 2.354003 2.965826 27 C 6.417260 3.621917 2.346136 2.648047 3.586686 28 C 7.574845 4.073366 1.342717 4.033840 4.586430 29 C 7.798154 3.615651 2.348522 4.944301 5.058934 30 C 6.863504 2.344520 3.606829 4.793037 4.637328 31 C 5.543794 1.354142 4.062138 3.677473 3.626832 32 H 8.053021 6.876825 6.619324 4.733871 3.122419 33 H 6.741887 3.354777 4.852949 4.236801 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183627 35 H 2.831891 2.246963 6.200327 3.357538 4.126198 36 H 2.453792 7.148871 10.638363 6.086182 6.859407 37 H 4.418927 8.628397 11.412550 6.622067 7.290678 38 H 6.772908 10.727099 12.768294 8.038027 8.804816 39 H 7.120559 9.733229 9.916309 5.859271 7.478698 40 H 4.917200 7.348787 8.096211 3.682618 5.626376 41 H 6.584178 4.512205 2.586957 2.259941 3.711541 42 H 8.830679 4.506544 2.587024 5.986981 6.021173 43 H 7.284444 2.556015 4.507962 5.759128 5.368629 44 H 4.099403 2.295435 6.129112 3.358713 2.079730 45 H 3.528902 3.834572 6.740003 2.710518 2.046093 46 H 4.207814 4.674341 5.550703 2.576376 5.129766 47 H 3.481417 4.403171 6.597183 3.915381 5.940056 48 H 4.618347 3.532675 4.883505 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464705 6.428668 0.000000 9 N 9.207749 11.315606 7.629617 0.000000 10 C 1.319421 1.359553 5.750843 10.006799 0.000000 11 C 2.202126 1.319630 5.653476 11.360814 2.087867 12 C 2.432790 3.601824 3.346456 10.005909 3.472366 13 C 3.282605 4.360227 2.972071 10.022127 4.254808 14 C 4.611713 5.855510 2.478428 10.051284 5.708332 15 C 5.705192 6.848984 3.166104 10.353211 6.717505 16 C 4.736531 6.420757 1.301190 8.886270 5.995703 17 C 6.081378 8.065482 2.308009 7.753435 7.398746 18 C 5.284357 7.388153 1.381191 6.860738 6.590708 19 C 8.279891 10.440620 6.489054 1.157718 9.161335 20 C 5.670742 7.897836 2.466489 5.386493 6.901259 21 C 6.584460 8.831917 3.731375 4.830817 7.779329 22 C 7.306462 9.560808 4.876781 3.507953 8.398315 23 C 7.221317 9.439910 5.083079 2.596146 8.218890 24 C 6.397046 8.570023 4.250935 3.509539 7.389306 25 C 5.566202 7.756563 2.869546 4.833136 6.686039 26 C 3.978687 4.260552 4.437487 11.381269 4.575079 27 C 4.322956 4.305403 5.222549 11.599599 4.647587 28 C 5.389964 4.840273 6.571124 12.929730 5.466854 29 C 6.083119 5.309312 7.227446 13.990063 6.150523 30 C 5.843926 5.269012 6.685739 13.817501 6.095149 31 C 4.859051 4.763399 5.349148 12.575032 5.355973 32 H 2.099207 2.151594 6.380472 9.735631 1.080589 33 H 3.230347 2.149850 6.130039 12.292402 3.149119 34 H 3.184525 4.939148 1.996286 8.188129 4.300776 35 H 5.108035 6.107519 3.321351 10.945043 6.144379 36 H 6.957268 8.965102 3.350487 7.704954 8.263788 37 H 6.952103 9.151437 4.067912 5.637019 8.172916 38 H 8.139145 10.377318 5.836362 3.485727 9.203215 39 H 6.652217 8.716494 4.893919 3.488759 7.522164 40 H 5.146875 7.227936 2.520398 5.649503 6.236769 41 H 4.117549 4.374750 4.992363 10.825832 4.447748 42 H 7.020236 6.016812 8.302768 15.001201 6.959640 43 H 6.640601 5.952166 7.431853 14.707586 6.870601 44 H 3.261988 3.974659 4.036342 10.907590 4.128459 45 H 2.514255 4.194641 2.729273 9.137423 3.750337 46 H 5.575809 6.859397 2.970293 9.616408 6.573422 47 H 6.619096 7.851086 3.465976 10.531835 7.694371 48 H 6.029978 6.829786 4.171017 11.311901 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548381 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214473 4.761989 4.812060 3.914128 4.678564 18 C 6.674032 4.354085 4.270815 3.670322 4.345714 19 C 10.400484 8.933159 8.942113 8.924771 9.257292 20 C 7.397370 5.332070 5.290028 4.937468 5.477222 21 C 8.384891 6.363215 6.525744 6.143767 6.767209 22 C 9.270107 7.443607 7.596290 7.343456 7.881433 23 C 9.271407 7.635716 7.632738 7.538687 7.920493 24 C 8.389183 6.804435 6.612796 6.601534 6.860787 25 C 7.406386 5.607238 5.355517 5.238507 5.550058 26 C 3.204739 2.505950 1.524018 2.531182 3.008094 27 C 3.581215 3.566356 2.536460 3.624467 3.678046 28 C 4.212663 4.696449 3.806789 4.770070 4.688068 29 C 4.522282 5.052049 4.347541 5.121792 5.142008 30 C 4.224754 4.366844 3.843046 4.414748 4.684285 31 C 3.570041 3.090480 2.553974 3.112023 3.646443 32 H 3.131142 4.457894 5.180792 6.613879 7.562435 33 H 1.081539 2.859105 3.531498 4.813192 5.838042 34 H 4.318449 2.635003 1.931290 2.521942 3.087165 35 H 4.885359 2.765289 2.165576 1.093144 2.160361 36 H 8.138211 5.719108 5.870136 4.950114 5.679518 37 H 8.620099 6.508225 6.806789 6.303668 7.044462 38 H 10.108560 8.302727 8.556036 8.275097 8.863079 39 H 8.644016 7.270311 6.963195 7.082459 7.203624 40 H 6.853529 5.127560 4.644056 4.613847 4.771956 41 H 3.884466 3.816379 2.738217 3.875897 3.821545 42 H 5.345790 6.096883 5.430436 6.173879 6.111708 43 H 4.883271 5.043546 4.687996 5.084986 5.401486 44 H 2.742172 1.091383 2.188267 2.814224 4.237461 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991920 4.195690 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025212 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774321 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539453 4.938565 3.764853 2.455698 2.420779 25 C 4.155197 3.758069 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761375 10.327929 6.781748 27 C 4.888407 7.255707 6.591165 10.609834 7.425904 28 C 6.138535 8.540382 7.941088 11.958264 8.807421 29 C 6.574914 8.973692 8.563276 12.979131 9.578880 30 C 5.853507 8.176278 7.947071 12.757358 9.094501 31 C 4.505101 6.810737 6.585068 11.495747 7.753085 32 H 6.788915 8.019775 7.120545 8.983448 7.223167 33 H 5.690463 7.598461 7.197688 11.301022 8.072305 34 H 2.504685 4.260990 3.244877 7.134558 3.842407 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817784 2.736325 2.724472 4.588994 2.160331 38 H 6.862288 5.069997 4.650051 2.672326 3.405782 39 H 6.185082 5.878840 4.636388 2.673430 3.405573 40 H 3.774805 4.025586 2.684692 4.598870 2.150006 41 H 4.927424 7.185821 6.345012 9.879730 6.994635 42 H 7.640292 10.040522 9.641592 14.004918 10.652592 43 H 6.486263 8.714657 8.629118 13.629432 9.850479 44 H 3.346444 5.072554 4.942842 9.818238 6.063554 45 H 2.568048 3.920115 3.501860 8.053031 4.426039 46 H 2.756480 4.792954 4.176462 8.557175 5.071401 47 H 2.695911 4.495563 4.397028 9.427618 5.582300 48 H 3.437557 5.712119 5.400468 10.232197 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040632 9.090365 9.055527 7.963843 6.748002 27 C 8.745393 9.665189 9.434395 8.229449 7.135683 28 C 10.127232 11.051307 10.803430 9.580463 8.506778 29 C 10.857417 11.880518 11.761684 10.597294 9.443602 30 C 10.304810 11.424981 11.467209 10.398937 9.160062 31 C 8.941137 10.082192 10.179484 9.159748 7.891885 32 H 8.018091 8.471242 8.183241 7.399713 6.885491 33 H 9.083726 10.056158 10.119578 9.224196 8.159516 34 H 5.164894 6.049790 5.881155 4.765443 3.585591 35 H 6.797226 8.069098 8.395334 7.546512 6.170299 36 H 2.925423 4.245401 5.260433 5.277679 4.281513 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335561 9.140744 8.776173 7.516142 6.523529 42 H 11.936912 12.950523 12.805815 11.622193 10.488553 43 H 11.010277 12.182473 12.310672 11.291793 10.020979 44 H 7.008306 8.169246 8.490647 7.734528 6.499935 45 H 5.359733 6.452209 6.740468 6.028847 4.845833 46 H 6.428551 7.414060 7.283387 6.127373 4.895888 47 H 6.782588 7.935662 8.076656 7.110040 5.797906 48 H 7.827488 8.928388 8.918399 7.807363 6.525338 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476038 6.264513 7.038958 7.092963 33 H 3.034790 3.512280 3.880233 3.869216 3.431276 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063754 36 H 7.287582 8.329535 9.607634 10.007332 9.163346 37 H 8.326090 9.169397 10.532877 11.146658 10.470409 38 H 10.063542 10.683258 12.069426 12.867056 12.364905 39 H 8.202701 8.286517 9.589986 10.701481 10.643136 40 H 5.939808 6.211921 7.563711 8.552726 8.362282 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909236 4.960301 4.027790 45 H 3.456949 4.471116 5.687872 6.111807 5.415212 46 H 3.349249 3.698024 4.806164 5.522570 5.295058 47 H 4.008992 4.733383 5.660671 5.994464 5.439581 48 H 2.668672 3.179044 3.942080 4.286194 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928637 4.897656 0.000000 35 H 2.794234 7.125437 4.732068 3.525414 0.000000 36 H 7.802127 8.839838 8.525053 5.301013 5.200431 37 H 9.088632 8.481660 9.249738 5.693067 6.803274 38 H 11.008769 9.237466 10.896711 7.073177 8.938334 39 H 9.476068 7.437575 9.508735 5.044928 8.090187 40 H 7.150047 6.496116 7.571665 2.796135 5.628850 41 H 3.371672 5.128918 4.093394 3.183356 4.515383 42 H 3.388311 7.799578 4.631029 6.936517 6.026703 43 H 2.134222 7.888155 3.953952 6.557565 4.531531 44 H 2.794352 5.163903 2.704166 3.625317 2.586075 45 H 4.097225 4.597397 3.802840 2.518761 3.093421 46 H 4.291466 7.307735 6.166825 2.638708 3.062679 47 H 4.444623 8.538645 6.761852 3.911814 2.516202 48 H 3.115901 7.775869 5.644764 3.736527 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307200 0.000000 38 H 4.710551 2.465337 0.000000 39 H 6.291953 4.959199 4.300408 0.000000 40 H 4.750637 4.297056 4.959206 2.480373 0.000000 41 H 8.262571 8.872395 10.181828 7.468417 5.552276 42 H 11.069564 12.229769 13.941302 11.687617 9.578427 43 H 9.649593 11.089904 13.088997 11.590455 9.267732 44 H 5.959312 7.005652 8.971287 8.264000 6.072772 45 H 4.826635 5.466937 7.273187 6.602173 4.538051 46 H 5.805932 6.864307 8.441852 6.355392 4.010023 47 H 5.389044 6.971824 8.869970 7.526408 5.130865 48 H 6.710902 8.106944 9.920528 8.073311 5.681903 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957376 4.500019 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526544 6.486299 6.131788 4.755637 4.373539 47 H 4.898588 6.915769 6.024328 4.920833 4.846717 48 H 3.518230 5.189464 4.628738 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460827047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000124 -0.000003603 -0.000001704 2 9 -0.000001090 -0.000001548 -0.000000385 3 9 0.000001576 0.000003788 0.000001283 4 8 0.000000624 0.000001085 0.000000332 5 7 -0.000002558 0.000001053 0.000001074 6 7 -0.000002445 0.000001614 0.000001768 7 7 -0.000003719 0.000002660 0.000002445 8 7 0.000000749 -0.000001243 -0.000000740 9 7 0.000001183 0.000001215 0.000000219 10 6 -0.000003155 0.000002814 0.000002277 11 6 -0.000002928 0.000001591 0.000001629 12 6 -0.000001740 -0.000000362 0.000000395 13 6 -0.000000007 0.000000022 0.000000081 14 6 0.000000780 -0.000001357 -0.000000858 15 6 0.000002387 -0.000000984 -0.000001243 16 6 0.000000314 -0.000001879 -0.000001108 17 6 0.000000061 -0.000003358 -0.000001619 18 6 0.000000368 -0.000001917 -0.000000987 19 6 0.000000920 0.000000863 -0.000000114 20 6 0.000000557 -0.000001232 -0.000000794 21 6 0.000000004 -0.000001942 -0.000000862 22 6 0.000000230 -0.000001335 -0.000000698 23 6 0.000000913 0.000000015 -0.000000203 24 6 0.000001432 0.000000740 -0.000000040 25 6 0.000001401 0.000000038 -0.000000354 26 6 0.000000125 0.000000623 0.000000197 27 6 0.000000854 0.000001944 0.000000656 28 6 0.000000932 0.000002452 0.000000842 29 6 0.000000376 0.000001669 0.000000658 30 6 -0.000000263 0.000000265 0.000000235 31 6 -0.000000379 -0.000000191 -0.000000038 32 1 -0.000003483 0.000003584 0.000002822 33 1 -0.000003016 0.000001089 0.000001547 34 1 0.000000593 0.000000729 0.000000131 35 1 0.000000234 -0.000002097 -0.000001072 36 1 -0.000000158 -0.000004205 -0.000001924 37 1 -0.000000653 -0.000002963 -0.000001198 38 1 -0.000000343 -0.000001818 -0.000000782 39 1 0.000002039 0.000001789 0.000000184 40 1 0.000001779 0.000000620 -0.000000295 41 1 0.000001231 0.000002636 0.000000852 42 1 0.000000515 0.000002081 0.000000827 43 1 -0.000000718 -0.000000406 0.000000047 44 1 -0.000002250 -0.000001093 0.000000218 45 1 -0.000001853 -0.000000730 0.000000284 46 1 0.000002908 -0.000000160 -0.000001002 47 1 0.000002949 -0.000001916 -0.000001849 48 1 0.000002599 -0.000000640 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000055 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 38 47 DE= -2.91D-11 DEPred=-2.02D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00238 0.00284 0.00496 0.00563 Eigenvalues --- 0.00725 0.00963 0.01011 0.01333 0.01634 Eigenvalues --- 0.01711 0.01814 0.01867 0.02088 0.02100 Eigenvalues --- 0.02150 0.02156 0.02176 0.02188 0.02197 Eigenvalues --- 0.02204 0.02211 0.02220 0.02231 0.02238 Eigenvalues --- 0.02245 0.02267 0.02277 0.02325 0.02378 Eigenvalues --- 0.02454 0.02490 0.03402 0.04294 0.04659 Eigenvalues --- 0.04798 0.05202 0.05423 0.05549 0.05661 Eigenvalues --- 0.05851 0.06014 0.06418 0.06951 0.07650 Eigenvalues --- 0.08128 0.08371 0.08689 0.09569 0.12381 Eigenvalues --- 0.14864 0.15390 0.15726 0.15944 0.15978 Eigenvalues --- 0.15986 0.16000 0.16003 0.16003 0.16006 Eigenvalues --- 0.16022 0.16043 0.16146 0.17045 0.17371 Eigenvalues --- 0.18780 0.19428 0.20968 0.21866 0.22004 Eigenvalues --- 0.22764 0.22900 0.23215 0.23613 0.23834 Eigenvalues --- 0.24474 0.24708 0.24804 0.24885 0.24960 Eigenvalues --- 0.25055 0.25304 0.25854 0.26275 0.26719 Eigenvalues --- 0.28515 0.29410 0.29480 0.30606 0.30698 Eigenvalues --- 0.32622 0.33246 0.34263 0.34538 0.34602 Eigenvalues --- 0.34716 0.34781 0.34986 0.35334 0.35428 Eigenvalues --- 0.35478 0.35492 0.35544 0.35550 0.35586 Eigenvalues --- 0.35634 0.35753 0.36060 0.36091 0.38140 Eigenvalues --- 0.38729 0.39726 0.40275 0.42236 0.42534 Eigenvalues --- 0.43282 0.43606 0.45824 0.45955 0.46617 Eigenvalues --- 0.46781 0.46910 0.47165 0.47465 0.47758 Eigenvalues --- 0.48056 0.48555 0.50150 0.51577 0.52280 Eigenvalues --- 0.53413 0.53575 0.54335 0.56148 0.59962 Eigenvalues --- 0.64906 0.66078 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-7.23749151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54576866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 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D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.834157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962848 7.941737 6.658615 2 9 0 -2.021708 10.798195 2.891767 3 9 0 2.340178 9.548774 -0.065729 4 8 0 1.107792 8.410832 4.429570 5 7 0 1.137099 11.162281 5.060782 6 7 0 2.176223 10.890465 5.875295 7 7 0 2.718716 12.534321 4.423056 8 7 0 -0.480990 7.355499 6.489419 9 7 0 3.709303 4.232247 12.047996 10 6 0 3.097543 11.737471 5.457418 11 6 0 1.479952 12.138137 4.199621 12 6 0 -0.086331 10.389875 5.134533 13 6 0 -0.045576 9.171315 4.177170 14 6 0 -1.328640 8.303224 4.362003 15 6 0 -1.298285 7.074195 3.443608 16 6 0 -1.460444 7.856833 5.794847 17 6 0 -2.194771 7.253719 8.031983 18 6 0 -0.875191 7.013587 7.768243 19 6 0 2.936674 4.705206 11.327117 20 6 0 0.108127 6.427768 8.697546 21 6 0 -0.141836 6.380015 10.075024 22 6 0 0.780164 5.813339 10.940736 23 6 0 1.975519 5.291931 10.432126 24 6 0 2.241534 5.342619 9.059755 25 6 0 1.310125 5.908369 8.201730 26 6 0 0.055300 9.666601 2.739412 27 6 0 1.169661 9.361782 1.958938 28 6 0 1.256998 9.855269 0.666166 29 6 0 0.273919 10.652375 0.102185 30 6 0 -0.842613 10.962879 0.872017 31 6 0 -0.929585 10.468164 2.162350 32 1 0 4.073991 11.786765 5.917628 33 1 0 0.802399 12.521197 3.448678 34 1 0 0.991286 7.991021 5.300428 35 1 0 -2.195752 8.921199 4.114642 36 1 0 -2.751461 7.047927 8.934031 37 1 0 -1.055066 6.804024 10.478682 38 1 0 0.586022 5.779407 12.006714 39 1 0 3.170469 4.937989 8.674123 40 1 0 1.505496 5.945610 7.136326 41 1 0 1.963393 8.748373 2.365266 42 1 0 0.385683 11.017517 -0.911562 43 1 0 -1.644753 11.582251 0.488358 44 1 0 -0.932495 11.037358 4.898122 45 1 0 -0.174734 10.048388 6.167505 46 1 0 -0.407948 6.477755 3.652751 47 1 0 -2.183976 6.456637 3.607632 48 1 0 -1.277920 7.380565 2.395339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820191 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664633 4.225886 4.798063 0.000000 5 N 5.452938 3.849057 5.507442 2.823076 0.000000 6 N 5.976507 5.150978 6.092847 3.062719 1.347996 7 N 7.640007 5.275471 5.404255 4.426995 2.188767 8 N 2.555762 5.212395 7.465883 2.807300 4.376163 9 N 9.344695 12.640913 13.299711 9.070217 10.171665 10 C 7.251125 5.802718 5.989086 4.010251 2.081227 11 C 6.587480 3.970836 5.063398 3.752890 1.345898 12 C 4.073150 2.990386 5.799839 2.416509 1.448734 13 C 4.022425 2.864279 4.882263 1.404386 2.478596 14 C 2.841784 2.977720 5.883573 2.439743 3.839579 15 C 3.722857 3.833542 5.628268 2.923684 5.025812 16 C 1.735085 4.170672 7.187055 2.960867 4.267561 17 C 1.717396 6.246206 9.560648 5.022272 5.933486 18 C 2.539891 6.278358 8.839508 4.126894 5.347085 19 C 8.189896 11.526717 12.394067 8.040685 9.176015 20 C 3.985000 7.572575 9.566489 4.811183 6.058089 21 C 4.697758 8.640221 10.910376 6.128371 7.046160 22 C 6.072624 9.873458 11.727292 7.017805 7.956912 23 C 6.756354 10.156464 11.333960 6.819909 8.000956 24 C 6.293367 9.272681 10.048678 5.669030 7.147029 25 C 4.977357 7.950297 9.091999 4.531275 6.123650 26 C 5.238752 2.370164 3.619858 2.354003 2.965822 27 C 6.417251 3.621917 2.346136 2.648048 3.586682 28 C 7.574836 4.073367 1.342717 4.033841 4.586426 29 C 7.798140 3.615651 2.348522 4.944302 5.058929 30 C 6.863484 2.344520 3.606829 4.793038 4.637324 31 C 5.543770 1.354142 4.062138 3.677473 3.626828 32 H 8.052974 6.876819 6.619311 4.733875 3.122419 33 H 6.741827 3.354768 4.852950 4.236805 2.134843 34 H 4.181181 4.770745 5.748196 0.973760 3.183643 35 H 2.831886 2.246960 6.200324 3.357538 4.126199 36 H 2.453793 7.148846 10.638360 6.086173 6.859363 37 H 4.418929 8.628388 11.412534 6.622049 7.290654 38 H 6.772910 10.727103 12.768284 8.038018 8.804828 39 H 7.120558 9.733260 9.916337 5.859308 7.478813 40 H 4.917197 7.348812 8.096239 3.682664 5.626479 41 H 6.584174 4.512205 2.586958 2.259942 3.711538 42 H 8.830666 4.506544 2.587024 5.986981 6.021169 43 H 7.284420 2.556015 4.507962 5.759128 5.368625 44 H 4.099335 2.295440 6.129118 3.358713 2.079731 45 H 3.528845 3.834577 6.740000 2.710513 2.046094 46 H 4.207846 4.674346 5.550716 2.576374 5.129767 47 H 3.481473 4.403171 6.597186 3.915380 5.940056 48 H 4.618378 3.532683 4.883505 3.300177 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464741 6.428699 0.000000 9 N 9.207847 11.315715 7.629616 0.000000 10 C 1.319421 1.359553 5.750879 10.006916 0.000000 11 C 2.202126 1.319630 5.653503 11.360902 2.087867 12 C 2.432790 3.601824 3.346478 10.005958 3.472366 13 C 3.282605 4.360227 2.972081 10.022146 4.254808 14 C 4.611717 5.855510 2.478426 10.051279 5.708335 15 C 5.705192 6.848984 3.166081 10.353169 6.717505 16 C 4.736533 6.420754 1.301190 8.886269 5.995704 17 C 6.081350 8.065449 2.308010 7.753434 7.398717 18 C 5.284370 7.388162 1.381191 6.860738 6.590722 19 C 8.279982 10.440719 6.489053 1.157718 9.161441 20 C 5.670784 7.897874 2.466489 5.386492 6.901303 21 C 6.584473 8.831929 3.731374 4.830817 7.779345 22 C 7.306496 9.560843 4.876780 3.507953 8.398355 23 C 7.221397 9.439993 5.083078 2.596146 8.218980 24 C 6.397159 8.570137 4.250935 3.509538 7.389432 25 C 5.566302 7.756658 2.869545 4.833135 6.686146 26 C 3.978682 4.260547 4.437494 11.381286 4.575074 27 C 4.322949 4.305398 5.222555 11.599612 4.647579 28 C 5.389956 4.840265 6.571128 12.929742 5.466844 29 C 6.083111 5.309301 7.227450 13.990079 6.150513 30 C 5.843920 5.269001 6.685744 13.817520 6.095140 31 C 4.859047 4.763391 5.349153 12.575052 5.355966 32 H 2.099207 2.151594 6.380510 9.735766 1.080589 33 H 3.230348 2.149850 6.130060 12.292480 3.149119 34 H 3.184545 4.939167 1.996293 8.188142 4.300797 35 H 5.108040 6.107517 3.321354 10.945047 6.144380 36 H 6.957229 8.965057 3.350487 7.704953 8.263747 37 H 6.952079 9.151411 4.067912 5.637019 8.172891 38 H 8.139162 10.377336 5.836362 3.485727 9.203236 39 H 6.652364 8.716646 4.893918 3.488759 7.522331 40 H 5.147006 7.228060 2.520398 5.649502 6.236907 41 H 4.117542 4.374748 4.992368 10.825842 4.447742 42 H 7.020228 6.016800 8.302772 15.001216 6.959628 43 H 6.640595 5.952155 7.431857 14.707607 6.870591 44 H 3.261988 3.974660 4.036356 10.907636 4.128459 45 H 2.514255 4.194641 2.729299 9.137473 3.750336 46 H 5.575810 6.859402 2.970262 9.616351 6.573425 47 H 6.619098 7.851086 3.465950 10.531780 7.694372 48 H 6.029975 6.829783 4.170997 11.311856 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433253 2.956435 2.519245 1.506546 2.483374 17 C 7.214439 4.761955 4.812047 3.914128 4.678579 18 C 6.674037 4.354084 4.270814 3.670321 4.345705 19 C 10.400563 8.933204 8.942130 8.924767 9.257252 20 C 7.397401 5.332088 5.290035 4.937466 5.477201 21 C 8.384899 6.363215 6.525741 6.143765 6.767196 22 C 9.270135 7.443620 7.596293 7.343453 7.881411 23 C 9.271474 7.635754 7.632753 7.538683 7.920457 24 C 8.389277 6.804492 6.612822 6.601530 6.860742 25 C 7.406466 5.607289 5.355542 5.238504 5.550017 26 C 3.204735 2.505951 1.524018 2.531183 3.008097 27 C 3.581213 3.566356 2.536460 3.624468 3.678050 28 C 4.212658 4.696450 3.806789 4.770071 4.688072 29 C 4.522276 5.052050 4.347541 5.121792 5.142013 30 C 4.224747 4.366846 3.843046 4.414746 4.684290 31 C 3.570034 3.090482 2.553974 3.112022 3.646448 32 H 3.131142 4.457894 5.180792 6.613883 7.562435 33 H 1.081539 2.859105 3.531497 4.813189 5.838041 34 H 4.318465 2.635011 1.931292 2.521938 3.087149 35 H 4.885356 2.765293 2.165577 1.093144 2.160361 36 H 8.138165 5.719066 5.870120 4.950114 5.679538 37 H 8.620074 6.508203 6.806775 6.303666 7.044460 38 H 10.108573 8.302731 8.556033 8.275094 8.863062 39 H 8.644139 7.270386 6.963230 7.082455 7.203570 40 H 6.853633 5.127630 4.644094 4.613843 4.771903 41 H 3.884465 3.816378 2.738217 3.875899 3.821548 42 H 5.345783 6.096884 5.430436 6.173878 6.111713 43 H 4.883263 5.043548 4.687996 5.084984 5.401491 44 H 2.742173 1.091383 2.188267 2.814222 4.237461 45 H 3.313246 1.091540 2.178847 2.763501 4.186622 46 H 5.991924 4.195689 2.767958 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170382 1.092123 48 H 5.787553 4.240167 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609429 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228776 0.000000 21 C 4.715891 3.025213 2.502091 3.721552 1.400788 22 C 5.972969 4.402928 3.774322 2.455155 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539452 4.938564 3.764852 2.455697 2.420779 25 C 4.155196 3.758068 2.486971 3.723077 1.400146 26 C 3.861143 6.236676 5.761374 10.327944 6.781753 27 C 4.888407 7.255702 6.591166 10.609845 7.425909 28 C 6.138535 8.540377 7.941088 11.958275 8.807425 29 C 6.574912 8.973683 8.563275 12.979144 9.578884 30 C 5.853503 8.176266 7.947069 12.757374 9.094506 31 C 4.505097 6.810723 6.585066 11.495764 7.753091 32 H 6.788919 8.019749 7.120562 8.983571 7.223217 33 H 5.690454 7.598424 7.197688 11.301091 8.072329 34 H 2.504684 4.260982 3.244877 7.134570 3.842413 35 H 2.120529 4.257470 4.328010 9.804907 5.703338 36 H 3.489344 1.079789 2.209214 6.600764 2.935602 37 H 4.817784 2.736328 2.724473 4.588994 2.160331 38 H 6.862289 5.069999 4.650051 2.672326 3.405782 39 H 6.185081 5.878839 4.636388 2.673430 3.405573 40 H 3.774803 4.025584 2.684691 4.598869 2.150006 41 H 4.927426 7.185819 6.345014 9.879739 6.994639 42 H 7.640290 10.040514 9.641591 14.004931 10.652595 43 H 6.486257 8.714642 8.629115 13.629450 9.850484 44 H 3.346430 5.072510 4.942835 9.818279 6.063566 45 H 2.568043 3.920078 3.501859 8.053077 4.426060 46 H 2.756480 4.792967 4.176447 8.557122 5.071370 47 H 2.695915 4.495591 4.397021 9.427567 5.582275 48 H 3.437558 5.712133 5.400460 10.232156 6.522788 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040628 9.090366 9.055540 7.963866 6.748023 27 C 8.745388 9.665187 9.434405 8.229470 7.135702 28 C 10.127227 11.051305 10.803439 9.580483 8.506796 29 C 10.857413 11.880519 11.761695 10.597314 9.443620 30 C 10.304808 11.424984 11.467222 10.398958 9.160079 31 C 8.941136 10.082196 10.179498 9.159770 7.891904 32 H 8.018109 8.471288 8.183345 7.399856 6.885610 33 H 9.083730 10.056181 10.119636 9.224276 8.159583 34 H 5.164888 6.049788 5.881166 4.765468 3.585617 35 H 6.797230 8.069103 8.395337 7.546515 6.170301 36 H 2.925425 4.245402 5.260432 5.277677 4.281511 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335554 9.140740 8.776181 7.516162 6.523549 42 H 11.936908 12.950523 12.805825 11.622212 10.488569 43 H 11.010276 12.182477 12.310686 11.291814 10.020996 44 H 7.008303 8.169257 8.490682 7.734578 6.499978 45 H 5.359734 6.452224 6.740508 6.028907 4.845889 46 H 6.428527 7.414026 7.283338 6.127314 4.895834 47 H 6.782578 7.935639 8.076612 7.109980 5.797852 48 H 7.827474 8.928366 8.918363 7.807318 6.525299 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544910 5.476030 6.264501 7.038946 7.092952 33 H 3.034787 3.512280 3.880233 3.869212 3.431269 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741189 4.020843 4.968496 5.019567 4.063749 36 H 7.287569 8.329528 9.607627 10.007321 9.163330 37 H 8.326077 9.169382 10.532863 11.146645 10.470398 38 H 10.063539 10.683250 12.069419 12.867052 12.364904 39 H 8.202733 8.286548 9.590015 10.701510 10.643166 40 H 5.939840 6.211954 7.563740 8.552752 8.362307 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741303 3.983141 4.909242 4.960308 4.027797 45 H 3.456949 4.471114 5.687871 6.111808 5.415215 46 H 3.349257 3.698035 4.806177 5.522582 5.295068 47 H 4.008994 4.733386 5.660673 5.994466 5.439583 48 H 2.668674 3.179043 3.942082 4.286198 3.917011 31 32 33 34 35 31 C 0.000000 32 H 6.393480 0.000000 33 H 2.978146 4.163942 0.000000 34 H 4.435484 4.928659 4.897668 0.000000 35 H 2.794230 7.125440 4.732061 3.525413 0.000000 36 H 7.802109 8.839800 8.525005 5.301004 5.200430 37 H 9.088621 8.481635 9.249714 5.693051 6.803279 38 H 11.008769 9.237491 10.896721 7.073170 8.938340 39 H 9.476099 7.437765 9.508842 5.044963 8.090189 40 H 7.150073 6.496267 7.571753 2.796183 5.628849 41 H 3.371672 5.128911 4.093396 3.183355 4.515381 42 H 3.388311 7.799564 4.631026 6.936516 6.026697 43 H 2.134222 7.888145 3.953943 6.557565 4.531526 44 H 2.794358 5.163903 2.704167 3.625321 2.586076 45 H 4.097228 4.597396 3.802840 2.518767 3.093431 46 H 4.291475 7.307738 6.166829 2.638688 3.062679 47 H 4.444624 8.538647 6.761848 3.911801 2.516200 48 H 3.115908 7.775864 5.644763 3.736509 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307205 0.000000 38 H 4.710553 2.465337 0.000000 39 H 6.291950 4.959200 4.300408 0.000000 40 H 4.750634 4.297056 4.959206 2.480373 0.000000 41 H 8.262568 8.872378 10.181818 7.468449 5.552311 42 H 11.069554 12.229756 13.941298 11.687645 9.578451 43 H 9.649574 11.089894 13.088998 11.590484 9.267754 44 H 5.959259 7.005626 8.971289 8.264067 6.072830 45 H 4.826589 5.466912 7.273191 6.602249 4.538125 46 H 5.805951 6.864296 8.441822 6.355323 4.009956 47 H 5.389080 6.971833 8.869955 7.526334 5.130793 48 H 6.710921 8.106942 9.920510 8.073256 5.681854 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957383 4.500026 0.000000 45 H 4.551774 7.167041 6.063530 1.778651 0.000000 46 H 3.526553 6.486312 6.131797 4.755637 4.373534 47 H 4.898591 6.915771 6.024329 4.920831 4.846719 48 H 3.518226 5.189469 4.628747 4.444702 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363032 0.0722630 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456317976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000040 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 -0.000003786 -0.000001776 2 9 -0.000000998 -0.000001498 -0.000000393 3 9 0.000001664 0.000003749 0.000001210 4 8 0.000000643 0.000001045 0.000000319 5 7 -0.000002441 0.000000916 0.000001338 6 7 -0.000002590 0.000001754 0.000001494 7 7 -0.000003223 0.000002669 0.000002467 8 7 0.000000569 -0.000001021 -0.000000824 9 7 0.000001135 0.000001355 0.000000175 10 6 -0.000003242 0.000002867 0.000002324 11 6 -0.000003236 0.000001402 0.000001855 12 6 -0.000001643 -0.000000419 0.000000311 13 6 -0.000000325 0.000000117 -0.000000062 14 6 0.000000863 -0.000001181 -0.000000833 15 6 0.000002378 -0.000000949 -0.000001147 16 6 0.000000754 -0.000002040 -0.000000986 17 6 -0.000000000 -0.000003362 -0.000001593 18 6 0.000000458 -0.000001960 -0.000001097 19 6 0.000001131 0.000000617 0.000000080 20 6 0.000000607 -0.000001297 -0.000000741 21 6 -0.000000041 -0.000001983 -0.000000976 22 6 0.000000186 -0.000001365 -0.000000710 23 6 0.000000863 0.000000083 -0.000000271 24 6 0.000001489 0.000000780 -0.000000012 25 6 0.000001238 0.000000154 -0.000000386 26 6 0.000000126 0.000000540 0.000000229 27 6 0.000000859 0.000001925 0.000000656 28 6 0.000000749 0.000002502 0.000000992 29 6 0.000000526 0.000001645 0.000000565 30 6 -0.000000265 0.000000285 0.000000258 31 6 -0.000000477 -0.000000218 0.000000096 32 1 -0.000003476 0.000003603 0.000002793 33 1 -0.000003077 0.000001172 0.000001416 34 1 0.000000601 0.000000683 0.000000170 35 1 0.000000249 -0.000002071 -0.000001066 36 1 -0.000000162 -0.000004169 -0.000001913 37 1 -0.000000673 -0.000003009 -0.000001218 38 1 -0.000000350 -0.000001864 -0.000000759 39 1 0.000002074 0.000001852 0.000000201 40 1 0.000001797 0.000000675 -0.000000280 41 1 0.000001231 0.000002618 0.000000818 42 1 0.000000496 0.000002092 0.000000835 43 1 -0.000000717 -0.000000379 0.000000041 44 1 -0.000002302 -0.000001046 0.000000136 45 1 -0.000001836 -0.000000727 0.000000252 46 1 0.000002907 -0.000000168 -0.000001008 47 1 0.000002922 -0.000001951 -0.000001853 48 1 0.000002594 -0.000000636 -0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004169 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000063 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 38 48 DE= 4.55D-13 DEPred=-2.83D-11 R=-1.60D-02 Trust test=-1.60D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00210 0.00272 0.00371 0.00571 Eigenvalues --- 0.00670 0.00983 0.01039 0.01409 0.01639 Eigenvalues --- 0.01727 0.01815 0.01856 0.02049 0.02101 Eigenvalues --- 0.02149 0.02158 0.02179 0.02185 0.02196 Eigenvalues --- 0.02204 0.02212 0.02229 0.02232 0.02236 Eigenvalues --- 0.02248 0.02267 0.02278 0.02335 0.02394 Eigenvalues --- 0.02464 0.02489 0.03465 0.04038 0.04601 Eigenvalues --- 0.04797 0.05029 0.05401 0.05522 0.05662 Eigenvalues --- 0.05868 0.06133 0.06359 0.06918 0.07808 Eigenvalues --- 0.07955 0.08263 0.08852 0.09494 0.12481 Eigenvalues --- 0.13920 0.15321 0.15708 0.15949 0.15980 Eigenvalues --- 0.15992 0.15999 0.16004 0.16005 0.16008 Eigenvalues --- 0.16020 0.16065 0.16242 0.16966 0.17157 Eigenvalues --- 0.18685 0.19863 0.20798 0.21950 0.22077 Eigenvalues --- 0.22748 0.22875 0.23186 0.23655 0.23996 Eigenvalues --- 0.24110 0.24678 0.24803 0.24949 0.24976 Eigenvalues --- 0.25075 0.25381 0.25914 0.26242 0.26772 Eigenvalues --- 0.27801 0.29228 0.29479 0.29778 0.30703 Eigenvalues --- 0.32785 0.33254 0.34317 0.34537 0.34603 Eigenvalues --- 0.34705 0.34863 0.35067 0.35349 0.35425 Eigenvalues --- 0.35472 0.35494 0.35546 0.35552 0.35589 Eigenvalues --- 0.35640 0.35765 0.36025 0.36088 0.38239 Eigenvalues --- 0.39017 0.39830 0.40543 0.42409 0.42560 Eigenvalues --- 0.43069 0.43560 0.45823 0.46059 0.46361 Eigenvalues --- 0.46764 0.46969 0.47252 0.47457 0.47784 Eigenvalues --- 0.48043 0.48454 0.50200 0.51399 0.52836 Eigenvalues --- 0.53543 0.54034 0.54309 0.56388 0.59779 Eigenvalues --- 0.64896 0.65884 1.30056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.72216969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47022 0.52978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91094 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 0.00000 -0.00000 1.89426 A39 1.98768 0.00000 -0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 0.00000 1.92605 A43 2.11044 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 -0.00000 0.00000 -0.00000 2.09766 A53 2.07997 0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 -0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 -0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 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0.00000 -0.00000 0.00000 -0.01199 D80 3.11038 0.00000 -0.00000 0.00000 0.00000 3.11038 D81 -3.13144 -0.00000 -0.00000 0.00000 -0.00000 -3.13144 D82 0.00280 -0.00000 -0.00000 0.00000 -0.00000 0.00280 D83 0.00858 -0.00000 -0.00000 0.00000 -0.00000 0.00858 D84 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D85 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 0.00000 -0.00000 0.00000 -0.00000 3.13905 D87 -3.11558 0.00000 0.00000 -0.00000 0.00000 -3.11558 D88 0.01649 -0.00000 0.00000 -0.00000 0.00000 0.01649 D89 3.13943 -0.00000 -0.00000 0.00000 -0.00000 3.13943 D90 0.00152 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D91 0.00729 -0.00000 -0.00000 0.00000 -0.00000 0.00729 D92 -3.13061 -0.00000 0.00000 -0.00000 0.00000 -3.13061 D93 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D94 0.00195 -0.00000 0.00000 -0.00000 0.00000 0.00195 D95 -0.00488 -0.00000 0.00000 -0.00000 0.00000 -0.00488 D96 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 0.00000 0.00000 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0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.343910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941701 6.658603 2 9 0 -2.021702 10.798209 2.891775 3 9 0 2.340168 9.548767 -0.065735 4 8 0 1.107785 8.410819 4.429563 5 7 0 1.137112 11.162266 5.060785 6 7 0 2.176235 10.890439 5.875295 7 7 0 2.718738 12.534297 4.423064 8 7 0 -0.480993 7.355505 6.489419 9 7 0 3.709318 4.232295 12.048007 10 6 0 3.097561 11.737440 5.457421 11 6 0 1.479970 12.138123 4.199628 12 6 0 -0.086324 10.389869 5.134535 13 6 0 -0.045579 9.171311 4.177168 14 6 0 -1.328648 8.303229 4.362002 15 6 0 -1.298306 7.074204 3.443600 16 6 0 -1.460451 7.856828 5.794845 17 6 0 -2.194782 7.253686 8.031971 18 6 0 -0.875197 7.013578 7.768239 19 6 0 2.936686 4.705243 11.327125 20 6 0 0.108125 6.427770 8.697544 21 6 0 -0.141849 6.379998 10.075019 22 6 0 0.780155 5.813334 10.940734 23 6 0 1.975526 5.291957 10.432130 24 6 0 2.241552 5.342663 9.059762 25 6 0 1.310139 5.908401 8.201735 26 6 0 0.055297 9.666600 2.739412 27 6 0 1.169654 9.361776 1.958934 28 6 0 1.256991 9.855267 0.666164 29 6 0 0.273917 10.652382 0.102188 30 6 0 -0.842611 10.962891 0.872023 31 6 0 -0.929583 10.468172 2.162355 32 1 0 4.074010 11.786724 5.917630 33 1 0 0.802420 12.521192 3.448688 34 1 0 0.991280 7.991013 5.300424 35 1 0 -2.195757 8.921212 4.114649 36 1 0 -2.751474 7.047880 8.934014 37 1 0 -1.055091 6.803985 10.478674 38 1 0 0.586004 5.779387 12.006710 39 1 0 3.170499 4.938056 8.674135 40 1 0 1.505519 5.945656 7.136333 41 1 0 1.963382 8.748360 2.365259 42 1 0 0.385682 11.017527 -0.911558 43 1 0 -1.644748 11.582270 0.488368 44 1 0 -0.932482 11.037359 4.898125 45 1 0 -0.174729 10.048380 6.167506 46 1 0 -0.407972 6.477757 3.652735 47 1 0 -2.184001 6.456651 3.607626 48 1 0 -1.277946 7.380580 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820209 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664638 4.225886 4.798062 0.000000 5 N 5.452966 3.849058 5.507443 2.823076 0.000000 6 N 5.976532 5.150978 6.092848 3.062718 1.347996 7 N 7.640036 5.275473 5.404259 4.426995 2.188767 8 N 2.555762 5.212393 7.465882 2.807296 4.376150 9 N 9.344696 12.640902 13.299706 9.070210 10.171628 10 C 7.251151 5.802720 5.989089 4.010250 2.081228 11 C 6.587508 3.970839 5.063400 3.752890 1.345897 12 C 4.073178 2.990385 5.799838 2.416510 1.448734 13 C 4.022436 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883573 2.439743 3.839578 15 C 3.722840 3.833539 5.628267 2.923685 5.025813 16 C 1.735085 4.170676 7.187054 2.960867 4.267563 17 C 1.717396 6.246217 9.560649 5.022275 5.933503 18 C 2.539891 6.278360 8.839507 4.126893 5.347083 19 C 8.189897 11.526707 12.394063 8.040679 9.175981 20 C 3.985000 7.572572 9.566488 4.811181 6.058075 21 C 4.697758 8.640222 10.910380 6.128375 7.046160 22 C 6.072624 9.873456 11.727295 7.017807 7.956902 23 C 6.756354 10.156456 11.333956 6.819903 8.000926 24 C 6.293368 9.272669 10.048668 5.669016 7.146984 25 C 4.977358 7.950287 9.091990 4.531260 6.123610 26 C 5.238761 2.370164 3.619858 2.354003 2.965824 27 C 6.417256 3.621917 2.346136 2.648047 3.586684 28 C 7.574841 4.073366 1.342717 4.033841 4.586427 29 C 7.798148 3.615651 2.348522 4.944302 5.058930 30 C 6.863495 2.344520 3.606829 4.793038 4.637325 31 C 5.543782 1.354142 4.062138 3.677473 3.626830 32 H 8.052999 6.876821 6.619313 4.733874 3.122419 33 H 6.741857 3.354771 4.852952 4.236807 2.134843 34 H 4.181186 4.770745 5.748196 0.973760 3.183636 35 H 2.831889 2.246961 6.200326 3.357538 4.126198 36 H 2.453792 7.148860 10.638362 6.086178 6.859386 37 H 4.418928 8.628395 11.412544 6.622060 7.290671 38 H 6.772909 10.727103 12.768290 8.038024 8.804826 39 H 7.120559 9.733243 9.916321 5.859288 7.478753 40 H 4.917199 7.348798 8.096223 3.682638 5.626423 41 H 6.584176 4.512205 2.586957 2.259941 3.711539 42 H 8.830673 4.506544 2.587024 5.986981 6.021170 43 H 7.284433 2.556015 4.507962 5.759128 5.368626 44 H 4.099369 2.295438 6.129115 3.358713 2.079731 45 H 3.528875 3.834576 6.740001 2.710515 2.046093 46 H 4.207829 4.674343 5.550711 2.576375 5.129767 47 H 3.481444 4.403170 6.597186 3.915381 5.940056 48 H 4.618362 3.532678 4.883507 3.300181 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464724 6.428685 0.000000 9 N 9.207800 11.315663 7.629616 0.000000 10 C 1.319421 1.359553 5.750863 10.006861 0.000000 11 C 2.202126 1.319630 5.653490 11.360860 2.087867 12 C 2.432790 3.601824 3.346467 10.005934 3.472366 13 C 3.282605 4.360228 2.972077 10.022137 4.254809 14 C 4.611715 5.855510 2.478427 10.051282 5.708334 15 C 5.705192 6.848985 3.166093 10.353191 6.717506 16 C 4.736533 6.420756 1.301190 8.886270 5.995705 17 C 6.081366 8.065466 2.308009 7.753434 7.398734 18 C 5.284365 7.388159 1.381191 6.860738 6.590717 19 C 8.279938 10.440673 6.489053 1.157718 9.161392 20 C 5.670765 7.897857 2.466489 5.386493 6.901283 21 C 6.584472 8.831928 3.731375 4.830817 7.779342 22 C 7.306484 9.560830 4.876781 3.507953 8.398340 23 C 7.221359 9.439954 5.083079 2.596146 8.218938 24 C 6.397102 8.570080 4.250935 3.509539 7.389369 25 C 5.566250 7.756610 2.869545 4.833136 6.686092 26 C 3.978684 4.260550 4.437490 11.381278 4.575076 27 C 4.322950 4.305402 5.222552 11.599606 4.647582 28 C 5.389957 4.840268 6.571126 12.929736 5.466847 29 C 6.083112 5.309305 7.227448 13.990071 6.150515 30 C 5.843921 5.269005 6.685742 13.817510 6.095142 31 C 4.859048 4.763394 5.349151 12.575042 5.355968 32 H 2.099207 2.151594 6.380493 9.735703 1.080589 33 H 3.230348 2.149850 6.130050 12.292443 3.149119 34 H 3.184535 4.939160 1.996289 8.188135 4.300789 35 H 5.108037 6.107517 3.321353 10.945045 6.144379 36 H 6.957251 8.965081 3.350487 7.704953 8.263770 37 H 6.952098 9.151430 4.067913 5.637019 8.172911 38 H 8.139160 10.377333 5.836362 3.485727 9.203232 39 H 6.652287 8.716568 4.893918 3.488759 7.522246 40 H 5.146936 7.227995 2.520397 5.649502 6.236834 41 H 4.117543 4.374750 4.992366 10.825837 4.447744 42 H 7.020229 6.016804 8.302770 15.001209 6.959631 43 H 6.640596 5.952158 7.431856 14.707596 6.870594 44 H 3.261989 3.974659 4.036348 10.907613 4.128459 45 H 2.514255 4.194641 2.729286 9.137448 3.750337 46 H 5.575810 6.859402 2.970278 9.616380 6.573425 47 H 6.619098 7.851087 3.465964 10.531808 7.694373 48 H 6.029976 6.829786 4.171007 11.311879 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560127 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956439 2.519246 1.506546 2.483373 17 C 7.214457 4.761972 4.812054 3.914128 4.678571 18 C 6.674035 4.354085 4.270815 3.670322 4.345710 19 C 10.400525 8.933181 8.942122 8.924769 9.257272 20 C 7.397386 5.332079 5.290032 4.937467 5.477212 21 C 8.384898 6.363217 6.525744 6.143766 6.767202 22 C 9.270124 7.443615 7.596293 7.343455 7.881422 23 C 9.271442 7.635735 7.632745 7.538685 7.920475 24 C 8.389230 6.804462 6.612808 6.601532 6.860765 25 C 7.406425 5.607261 5.355529 5.238505 5.550038 26 C 3.204738 2.505950 1.524018 2.531182 3.008096 27 C 3.581216 3.566356 2.536460 3.624468 3.678049 28 C 4.212661 4.696449 3.806789 4.770071 4.688071 29 C 4.522279 5.052049 4.347541 5.121792 5.142011 30 C 4.224750 4.366845 3.843046 4.414747 4.684288 31 C 3.570037 3.090481 2.553975 3.112022 3.646445 32 H 3.131142 4.457894 5.180792 6.613881 7.562436 33 H 1.081539 2.859105 3.531500 4.813191 5.838043 34 H 4.318459 2.635007 1.931291 2.521940 3.087157 35 H 4.885356 2.765290 2.165576 1.093144 2.160361 36 H 8.138188 5.719088 5.870129 4.950114 5.679528 37 H 8.620091 6.508217 6.806784 6.303668 7.044461 38 H 10.108571 8.302732 8.556037 8.275096 8.863070 39 H 8.644076 7.270346 6.963211 7.082457 7.203599 40 H 6.853578 5.127591 4.644072 4.613844 4.771931 41 H 3.884467 3.816378 2.738217 3.875899 3.821548 42 H 5.345786 6.096883 5.430437 6.173879 6.111711 43 H 4.883266 5.043547 4.687996 5.084985 5.401488 44 H 2.742172 1.091383 2.188267 2.814222 4.237460 45 H 3.313246 1.091540 2.178847 2.763499 4.186622 46 H 5.991924 4.195689 2.767958 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025212 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774322 2.455155 2.420962 23 C 6.315767 5.196212 4.264612 1.438428 2.790349 24 C 5.539453 4.938565 3.764852 2.455697 2.420779 25 C 4.155196 3.758069 2.486972 3.723078 1.400146 26 C 3.861144 6.236682 5.761375 10.327937 6.781751 27 C 4.888407 7.255705 6.591165 10.609839 7.425907 28 C 6.138535 8.540380 7.941089 11.958269 8.807423 29 C 6.574914 8.973688 8.563276 12.979137 9.578882 30 C 5.853506 8.176273 7.947070 12.757366 9.094504 31 C 4.505099 6.810730 6.585067 11.495756 7.753088 32 H 6.788918 8.019765 7.120556 8.983514 7.223195 33 H 5.690459 7.598442 7.197689 11.301058 8.072318 34 H 2.504684 4.260986 3.244877 7.134564 3.842410 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600764 2.935603 37 H 4.817785 2.736326 2.724472 4.588994 2.160331 38 H 6.862289 5.069998 4.650051 2.672326 3.405782 39 H 6.185082 5.878840 4.636388 2.673430 3.405573 40 H 3.774804 4.025586 2.684692 4.598869 2.150006 41 H 4.927425 7.185820 6.345013 9.879735 6.994637 42 H 7.640292 10.040519 9.641592 14.004925 10.652594 43 H 6.486260 8.714650 8.629117 13.629441 9.850482 44 H 3.346436 5.072532 4.942838 9.818258 6.063560 45 H 2.568045 3.920097 3.501860 8.053054 4.426049 46 H 2.756480 4.792960 4.176454 8.557149 5.071386 47 H 2.695913 4.495577 4.397025 9.427593 5.582288 48 H 3.437557 5.712126 5.400464 10.232177 6.522798 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040631 9.090366 9.055534 7.963854 6.748012 27 C 8.745391 9.665189 9.434400 8.229458 7.135691 28 C 10.127231 11.051307 10.803434 9.580472 8.506786 29 C 10.857416 11.880520 11.761689 10.597303 9.443610 30 C 10.304810 11.424984 11.467216 10.398947 9.160070 31 C 8.941138 10.082195 10.179492 9.159758 7.891893 32 H 8.018106 8.471272 8.183297 7.399785 6.885550 33 H 9.083731 10.056172 10.119609 9.224236 8.159549 34 H 5.164892 6.049790 5.881161 4.765455 3.585603 35 H 6.797228 8.069101 8.395336 7.546513 6.170300 36 H 2.925424 4.245402 5.260433 5.277679 4.281512 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335559 9.140743 8.776177 7.516151 6.523538 42 H 11.936911 12.950524 12.805820 11.622201 10.488560 43 H 11.010278 12.182476 12.310679 11.291803 10.020986 44 H 7.008305 8.169253 8.490664 7.734551 6.499954 45 H 5.359735 6.452218 6.740488 6.028874 4.845858 46 H 6.428539 7.414043 7.283363 6.127345 4.895863 47 H 6.782583 7.935650 8.076635 7.110012 5.797881 48 H 7.827481 8.928377 8.918382 7.807342 6.525319 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544912 5.476032 6.264504 7.038949 7.092955 33 H 3.034791 3.512284 3.880236 3.869216 3.431273 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741190 4.020844 4.968499 5.019570 4.063752 36 H 7.287576 8.329532 9.607631 10.007327 9.163339 37 H 8.326085 9.169392 10.532872 11.146653 10.470405 38 H 10.063542 10.683255 12.069424 12.867056 12.364906 39 H 8.202716 8.286531 9.589998 10.701494 10.643149 40 H 5.939822 6.211935 7.563723 8.552737 8.362293 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983139 4.909239 4.960305 4.027794 45 H 3.456949 4.471114 5.687871 6.111807 5.415214 46 H 3.349253 3.698030 4.806172 5.522576 5.295063 47 H 4.008993 4.733385 5.660673 5.994466 5.439582 48 H 2.668673 3.179045 3.942082 4.286197 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928650 4.897664 0.000000 35 H 2.794232 7.125438 4.732064 3.525413 0.000000 36 H 7.802119 8.839822 8.525029 5.301009 5.200430 37 H 9.088629 8.481656 9.249730 5.693061 6.803277 38 H 11.008771 9.237487 10.896720 7.073175 8.938338 39 H 9.476082 7.437668 9.508787 5.044944 8.090188 40 H 7.150058 6.496188 7.571707 2.796156 5.628849 41 H 3.371672 5.128913 4.093399 3.183355 4.515383 42 H 3.388311 7.799567 4.631029 6.936517 6.026701 43 H 2.134222 7.888147 3.953947 6.557565 4.531529 44 H 2.794355 5.163904 2.704166 3.625319 2.586074 45 H 4.097227 4.597397 3.802840 2.518763 3.093426 46 H 4.291471 7.307738 6.166829 2.638698 3.062679 47 H 4.444623 8.538647 6.761851 3.911808 2.516201 48 H 3.115905 7.775867 5.644765 3.736518 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307201 0.000000 38 H 4.710551 2.465337 0.000000 39 H 6.291952 4.959199 4.300408 0.000000 40 H 4.750637 4.297056 4.959206 2.480373 0.000000 41 H 8.262570 8.872388 10.181824 7.468431 5.552291 42 H 11.069560 12.229765 13.941302 11.687629 9.578437 43 H 9.649584 11.089901 13.088999 11.590468 9.267741 44 H 5.959285 7.005642 8.971290 8.264031 6.072797 45 H 4.826612 5.466928 7.273191 6.602207 4.538083 46 H 5.805941 6.864301 8.441836 6.355359 4.009992 47 H 5.389062 6.971827 8.869961 7.526374 5.130832 48 H 6.710911 8.106943 9.920519 8.073285 5.681880 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957380 4.500023 0.000000 45 H 4.551775 7.167040 6.063529 1.778651 0.000000 46 H 3.526550 6.486306 6.131793 4.755636 4.373536 47 H 4.898591 6.915771 6.024329 4.920831 4.846718 48 H 3.518229 5.189468 4.628743 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457992805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000019 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000003 -0.000003675 -0.000001755 2 9 -0.000001062 -0.000001531 -0.000000382 3 9 0.000001592 0.000003769 0.000001264 4 8 0.000000571 0.000001085 0.000000346 5 7 -0.000002390 0.000000988 0.000001197 6 7 -0.000002561 0.000001690 0.000001664 7 7 -0.000003556 0.000002778 0.000002329 8 7 0.000000658 -0.000001184 -0.000000757 9 7 0.000001179 0.000001265 0.000000224 10 6 -0.000003265 0.000002688 0.000002384 11 6 -0.000003043 0.000001527 0.000001683 12 6 -0.000001738 -0.000000344 0.000000408 13 6 -0.000000012 0.000000066 0.000000025 14 6 0.000000732 -0.000001348 -0.000000854 15 6 0.000002433 -0.000000993 -0.000001247 16 6 0.000000542 -0.000001873 -0.000001034 17 6 0.000000091 -0.000003336 -0.000001590 18 6 0.000000432 -0.000001950 -0.000001053 19 6 0.000001086 0.000000713 0.000000021 20 6 0.000000569 -0.000001269 -0.000000803 21 6 -0.000000038 -0.000001950 -0.000000924 22 6 0.000000114 -0.000001314 -0.000000649 23 6 0.000000865 0.000000062 -0.000000257 24 6 0.000001483 0.000000771 -0.000000149 25 6 0.000001306 0.000000106 -0.000000370 26 6 0.000000148 0.000000590 0.000000242 27 6 0.000000803 0.000001961 0.000000674 28 6 0.000000918 0.000002453 0.000000884 29 6 0.000000404 0.000001655 0.000000645 30 6 -0.000000281 0.000000294 0.000000222 31 6 -0.000000368 -0.000000226 0.000000039 32 1 -0.000003463 0.000003604 0.000002817 33 1 -0.000003025 0.000001100 0.000001513 34 1 0.000000625 0.000000712 0.000000116 35 1 0.000000222 -0.000002104 -0.000001063 36 1 -0.000000166 -0.000004191 -0.000001916 37 1 -0.000000655 -0.000002994 -0.000001206 38 1 -0.000000349 -0.000001843 -0.000000758 39 1 0.000002074 0.000001810 0.000000190 40 1 0.000001788 0.000000643 -0.000000264 41 1 0.000001231 0.000002623 0.000000832 42 1 0.000000508 0.000002088 0.000000818 43 1 -0.000000716 -0.000000391 0.000000039 44 1 -0.000002231 -0.000001088 0.000000199 45 1 -0.000001859 -0.000000723 0.000000228 46 1 0.000002883 -0.000000154 -0.000001007 47 1 0.000002932 -0.000001929 -0.000001845 48 1 0.000002587 -0.000000632 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004191 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000014 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 38 49 DE= 5.18D-11 DEPred=-2.34D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00128 0.00194 0.00282 0.00394 0.00592 Eigenvalues --- 0.00677 0.01000 0.01023 0.01298 0.01615 Eigenvalues --- 0.01708 0.01807 0.01862 0.02074 0.02097 Eigenvalues --- 0.02150 0.02157 0.02180 0.02183 0.02196 Eigenvalues --- 0.02203 0.02212 0.02216 0.02231 0.02238 Eigenvalues --- 0.02243 0.02268 0.02278 0.02322 0.02374 Eigenvalues --- 0.02472 0.02489 0.03373 0.04020 0.04587 Eigenvalues --- 0.04825 0.05151 0.05409 0.05522 0.05660 Eigenvalues --- 0.05843 0.06115 0.06449 0.06937 0.07762 Eigenvalues --- 0.08159 0.08322 0.08834 0.09520 0.12506 Eigenvalues --- 0.14534 0.15232 0.15715 0.15934 0.15951 Eigenvalues --- 0.15988 0.15993 0.16000 0.16004 0.16007 Eigenvalues --- 0.16010 0.16021 0.16188 0.16948 0.17069 Eigenvalues --- 0.18712 0.19355 0.20969 0.21895 0.21974 Eigenvalues --- 0.22564 0.22846 0.23100 0.23615 0.23726 Eigenvalues --- 0.24405 0.24686 0.24793 0.24941 0.24960 Eigenvalues --- 0.25108 0.25458 0.25835 0.26330 0.26501 Eigenvalues --- 0.28076 0.29173 0.29490 0.29988 0.30691 Eigenvalues --- 0.32669 0.33227 0.34266 0.34517 0.34539 Eigenvalues --- 0.34676 0.34786 0.34981 0.35343 0.35441 Eigenvalues --- 0.35477 0.35493 0.35538 0.35550 0.35580 Eigenvalues --- 0.35656 0.35760 0.36043 0.36086 0.38348 Eigenvalues --- 0.39071 0.39728 0.40649 0.42509 0.42526 Eigenvalues --- 0.43160 0.43617 0.45534 0.45824 0.46421 Eigenvalues --- 0.46545 0.46848 0.47078 0.47524 0.47742 Eigenvalues --- 0.48049 0.48453 0.50191 0.51734 0.52583 Eigenvalues --- 0.53572 0.53956 0.54572 0.56334 0.59922 Eigenvalues --- 0.64854 0.66098 1.29758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.11285425D-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= 1.28455094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.893373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962855 7.941720 6.658610 2 9 0 -2.021706 10.798204 2.891769 3 9 0 2.340170 9.548767 -0.065734 4 8 0 1.107785 8.410825 4.429565 5 7 0 1.137108 11.162269 5.060784 6 7 0 2.176224 10.890449 5.875305 7 7 0 2.718740 12.534295 4.423065 8 7 0 -0.480993 7.355505 6.489419 9 7 0 3.709316 4.232278 12.048000 10 6 0 3.097554 11.737447 5.457433 11 6 0 1.479974 12.138120 4.199623 12 6 0 -0.086328 10.389873 5.134531 13 6 0 -0.045581 9.171313 4.177167 14 6 0 -1.328647 8.303228 4.362003 15 6 0 -1.298301 7.074201 3.443605 16 6 0 -1.460449 7.856833 5.794847 17 6 0 -2.194777 7.253705 8.031978 18 6 0 -0.875194 7.013585 7.768241 19 6 0 2.936684 4.705229 11.327119 20 6 0 0.108127 6.427772 8.697545 21 6 0 -0.141848 6.379993 10.075019 22 6 0 0.780154 5.813323 10.940732 23 6 0 1.975526 5.291948 10.432126 24 6 0 2.241553 5.342662 9.059759 25 6 0 1.310140 5.908404 8.201734 26 6 0 0.055295 9.666600 2.739410 27 6 0 1.169654 9.361777 1.958934 28 6 0 1.256992 9.855266 0.666163 29 6 0 0.273916 10.652377 0.102184 30 6 0 -0.842613 10.962885 0.872018 31 6 0 -0.929586 10.468168 2.162351 32 1 0 4.073999 11.786735 5.917649 33 1 0 0.802429 12.521182 3.448674 34 1 0 0.991281 7.991017 5.300425 35 1 0 -2.195758 8.921207 4.114647 36 1 0 -2.751467 7.047908 8.934024 37 1 0 -1.055091 6.803977 10.478675 38 1 0 0.586002 5.779371 12.006707 39 1 0 3.170500 4.938056 8.674130 40 1 0 1.505522 5.945665 7.136332 41 1 0 1.963383 8.748363 2.365260 42 1 0 0.385680 11.017520 -0.911562 43 1 0 -1.644751 11.582261 0.488361 44 1 0 -0.932486 11.037363 4.898118 45 1 0 -0.174736 10.048386 6.167503 46 1 0 -0.407967 6.477755 3.652744 47 1 0 -2.183996 6.456647 3.607630 48 1 0 -1.277938 7.380573 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820202 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664635 4.225886 4.798062 0.000000 5 N 5.452952 3.849062 5.507444 2.823074 0.000000 6 N 5.976513 5.150983 6.092860 3.062722 1.347996 7 N 7.640022 5.275482 5.404259 4.426989 2.188767 8 N 2.555762 5.212395 7.465882 2.807297 4.376152 9 N 9.344696 12.640908 13.299705 9.070213 10.171638 10 C 7.251133 5.802726 5.989100 4.010250 2.081227 11 C 6.587497 3.970846 5.063394 3.752882 1.345897 12 C 4.073165 2.990385 5.799837 2.416510 1.448735 13 C 4.022431 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883574 2.439743 3.839578 15 C 3.722847 3.833541 5.628269 2.923684 5.025812 16 C 1.735085 4.170676 7.187054 2.960866 4.267559 17 C 1.717396 6.246213 9.560648 5.022273 5.933492 18 C 2.539891 6.278361 8.839507 4.126893 5.347080 19 C 8.189897 11.526713 12.394063 8.040682 9.175990 20 C 3.985000 7.572575 9.566487 4.811181 6.058077 21 C 4.697758 8.640228 10.910381 6.128378 7.046166 22 C 6.072624 9.873463 11.727297 7.017810 7.956910 23 C 6.756355 10.156461 11.333955 6.819905 8.000933 24 C 6.293369 9.272671 10.048665 5.669017 7.146987 25 C 4.977359 7.950287 9.091987 4.531260 6.123610 26 C 5.238757 2.370164 3.619858 2.354003 2.965826 27 C 6.417254 3.621917 2.346136 2.648047 3.586685 28 C 7.574839 4.073366 1.342717 4.033840 4.586428 29 C 7.798145 3.615651 2.348522 4.944301 5.058933 30 C 6.863491 2.344520 3.606829 4.793037 4.637329 31 C 5.543778 1.354142 4.062138 3.677473 3.626833 32 H 8.052979 6.876828 6.619331 4.733877 3.122419 33 H 6.741849 3.354779 4.852934 4.236795 2.134843 34 H 4.181183 4.770745 5.748195 0.973760 3.183635 35 H 2.831887 2.246963 6.200327 3.357538 4.126200 36 H 2.453792 7.148854 10.638360 6.086175 6.859371 37 H 4.418928 8.628403 11.412548 6.622064 7.290679 38 H 6.772909 10.727112 12.768293 8.038028 8.804837 39 H 7.120559 9.733244 9.916316 5.859287 7.478755 40 H 4.917199 7.348795 8.096218 3.682635 5.626419 41 H 6.584175 4.512206 2.586957 2.259941 3.711539 42 H 8.830671 4.506544 2.587024 5.986981 6.021173 43 H 7.284429 2.556015 4.507961 5.759128 5.368630 44 H 4.099359 2.295438 6.129112 3.358713 2.079731 45 H 3.528858 3.834574 6.740001 2.710516 2.046093 46 H 4.207835 4.674347 5.550717 2.576376 5.129767 47 H 3.481457 4.403171 6.597187 3.915381 5.940056 48 H 4.618369 3.532681 4.883507 3.300178 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464725 6.428684 0.000000 9 N 9.207810 11.315669 7.629616 0.000000 10 C 1.319421 1.359553 5.750862 10.006867 0.000000 11 C 2.202126 1.319630 5.653491 11.360868 2.087867 12 C 2.432790 3.601824 3.346472 10.005945 3.472366 13 C 3.282608 4.360227 2.972079 10.022141 4.254811 14 C 4.611716 5.855510 2.478427 10.051281 5.708334 15 C 5.705194 6.848984 3.166087 10.353181 6.717507 16 C 4.736527 6.420752 1.301190 8.886269 5.995699 17 C 6.081348 8.065453 2.308009 7.753435 7.398715 18 C 5.284357 7.388153 1.381191 6.860738 6.590708 19 C 8.279946 10.440677 6.489053 1.157718 9.161396 20 C 5.670762 7.897854 2.466489 5.386493 6.901279 21 C 6.584472 8.831930 3.731376 4.830817 7.779341 22 C 7.306488 9.560835 4.876782 3.507953 8.398342 23 C 7.221365 9.439956 5.083078 2.596146 8.218940 24 C 6.397105 8.570078 4.250934 3.509539 7.389369 25 C 5.566250 7.756605 2.869543 4.833136 6.686088 26 C 3.978691 4.260552 4.437492 11.381281 4.575083 27 C 4.322960 4.305401 5.222553 11.599607 4.647591 28 C 5.389968 4.840271 6.571127 12.929737 5.466858 29 C 6.083123 5.309311 7.227449 13.990073 6.150528 30 C 5.843930 5.269013 6.685743 13.817514 6.095153 31 C 4.859055 4.763401 5.349153 12.575046 5.355977 32 H 2.099207 2.151594 6.380491 9.735708 1.080589 33 H 3.230347 2.149850 6.130051 12.292450 3.149119 34 H 3.184538 4.939155 1.996290 8.188138 4.300788 35 H 5.108039 6.107521 3.321353 10.945046 6.144382 36 H 6.957228 8.965063 3.350487 7.704955 8.263747 37 H 6.952098 9.151435 4.067915 5.637019 8.172911 38 H 8.139165 10.377341 5.836364 3.485726 9.203236 39 H 6.652291 8.716564 4.893916 3.488759 7.522245 40 H 5.146933 7.227985 2.520394 5.649503 6.236827 41 H 4.117554 4.374746 4.992366 10.825837 4.447752 42 H 7.020240 6.016812 8.302771 15.001211 6.959645 43 H 6.640605 5.952169 7.431858 14.707601 6.870605 44 H 3.261987 3.974660 4.036356 10.907627 4.128458 45 H 2.514252 4.194640 2.729292 9.137462 3.750334 46 H 5.575813 6.859400 2.970270 9.616366 6.573427 47 H 6.619099 7.851086 3.465959 10.531798 7.694373 48 H 6.029979 6.829785 4.171002 11.311868 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756166 2.548381 1.560127 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433253 2.956436 2.519245 1.506546 2.483373 17 C 7.214447 4.761964 4.812051 3.914128 4.678575 18 C 6.674032 4.354085 4.270815 3.670321 4.345707 19 C 10.400532 8.933192 8.942126 8.924768 9.257263 20 C 7.397387 5.332084 5.290034 4.937466 5.477206 21 C 8.384904 6.363226 6.525749 6.143768 6.767197 22 C 9.270132 7.443626 7.596298 7.343456 7.881415 23 C 9.271447 7.635745 7.632749 7.538684 7.920467 24 C 8.389230 6.804468 6.612810 6.601529 6.860756 25 C 7.406422 5.607265 5.355529 5.238503 5.550030 26 C 3.204737 2.505950 1.524018 2.531183 3.008097 27 C 3.581210 3.566355 2.536460 3.624469 3.678050 28 C 4.212657 4.696449 3.806788 4.770071 4.688073 29 C 4.522279 5.052049 4.347541 5.121793 5.142014 30 C 4.224754 4.366845 3.843046 4.414748 4.684291 31 C 3.570041 3.090481 2.553974 3.112023 3.646448 32 H 3.131142 4.457894 5.180795 6.613882 7.562438 33 H 1.081539 2.859105 3.531493 4.813190 5.838039 34 H 4.318454 2.635009 1.931292 2.521939 3.087153 35 H 4.885361 2.765291 2.165577 1.093144 2.160361 36 H 8.138176 5.719077 5.870124 4.950114 5.679532 37 H 8.620101 6.508228 6.806791 6.303671 7.044458 38 H 10.108582 8.302744 8.556043 8.275098 8.863064 39 H 8.644073 7.270350 6.963211 7.082453 7.203588 40 H 6.853569 5.127590 4.644070 4.613840 4.771923 41 H 3.884459 3.816377 2.738217 3.875899 3.821548 42 H 5.345787 6.096883 5.430436 6.173880 6.111714 43 H 4.883272 5.043547 4.687996 5.084986 5.401491 44 H 2.742174 1.091383 2.188267 2.814225 4.237462 45 H 3.313246 1.091540 2.178847 2.763498 4.186621 46 H 5.991922 4.195690 2.767960 2.164036 1.091870 47 H 6.786329 4.711889 3.502371 2.170382 1.092123 48 H 5.787553 4.240166 2.810760 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025212 2.502091 3.721552 1.400788 22 C 5.972970 4.402927 3.774322 2.455155 2.420962 23 C 6.315767 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938567 3.764853 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861143 6.236679 5.761375 10.327940 6.781752 27 C 4.888407 7.255703 6.591165 10.609841 7.425907 28 C 6.138535 8.540378 7.941088 11.958270 8.807423 29 C 6.574914 8.973686 8.563276 12.979139 9.578883 30 C 5.853505 8.176270 7.947071 12.757370 9.094505 31 C 4.505099 6.810728 6.585068 11.495760 7.753090 32 H 6.788912 8.019744 7.120545 8.983517 7.223188 33 H 5.690457 7.598436 7.197688 11.301065 8.072320 34 H 2.504683 4.260983 3.244876 7.134567 3.842411 35 H 2.120529 4.257470 4.328009 9.804906 5.703337 36 H 3.489344 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736324 2.724473 4.588994 2.160331 38 H 6.862290 5.069997 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405573 40 H 3.774802 4.025588 2.684692 4.598869 2.150006 41 H 4.927425 7.185819 6.345013 9.879735 6.994637 42 H 7.640292 10.040517 9.641592 14.004926 10.652594 43 H 6.486261 8.714648 8.629118 13.629446 9.850484 44 H 3.346437 5.072527 4.942842 9.818271 6.063567 45 H 2.568042 3.920086 3.501860 8.053068 4.426056 46 H 2.756479 4.792961 4.176450 8.557135 5.071376 47 H 2.695915 4.495584 4.397025 9.427584 5.582283 48 H 3.437557 5.712129 5.400462 10.232166 6.522793 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040635 9.090371 9.055537 7.963854 6.748011 27 C 8.745394 9.665191 9.434401 8.229457 7.135690 28 C 10.127233 11.051310 10.803435 9.580470 8.506784 29 C 10.857420 11.880523 11.761691 10.597302 9.443608 30 C 10.304815 11.424989 11.467219 10.398947 9.160069 31 C 8.941143 10.082201 10.179495 9.159759 7.891893 32 H 8.018102 8.471270 8.183297 7.399783 6.885545 33 H 9.083739 10.056182 10.119614 9.224235 8.159545 34 H 5.164895 6.049793 5.881163 4.765455 3.585602 35 H 6.797231 8.069104 8.395336 7.546512 6.170298 36 H 2.925422 4.245401 5.260434 5.277682 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335560 9.140744 8.776177 7.516149 6.523536 42 H 11.936914 12.950528 12.805821 11.622200 10.488559 43 H 11.010283 12.182482 12.310683 11.291803 10.020986 44 H 7.008318 8.169267 8.490676 7.734559 6.499959 45 H 5.359746 6.452231 6.740500 6.028884 4.845865 46 H 6.428529 7.414032 7.283351 6.127332 4.895851 47 H 6.782578 7.935643 8.076626 7.110003 5.797874 48 H 7.827476 8.928370 8.918372 7.807331 6.525310 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544921 5.476045 6.264520 7.038965 7.092968 33 H 3.034783 3.512268 3.880220 3.869206 3.431270 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063753 36 H 7.287572 8.329529 9.607629 10.007324 9.163335 37 H 8.326091 9.169396 10.532877 11.146659 10.470413 38 H 10.063548 10.683259 12.069428 12.867061 12.364913 39 H 8.202714 8.286528 9.589995 10.701491 10.643148 40 H 5.939818 6.211930 7.563719 8.552732 8.362289 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027792 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349257 3.698035 4.806177 5.522582 5.295068 47 H 4.008993 4.733386 5.660674 5.994467 5.439583 48 H 2.668673 3.179044 3.942082 4.286199 3.917010 31 32 33 34 35 31 C 0.000000 32 H 6.393492 0.000000 33 H 2.978149 4.163942 0.000000 34 H 4.435484 4.928650 4.897657 0.000000 35 H 2.794233 7.125441 4.732068 3.525413 0.000000 36 H 7.802115 8.839796 8.525021 5.301006 5.200429 37 H 9.088636 8.481651 9.249743 5.693065 6.803282 38 H 11.008778 9.237487 10.896733 7.073179 8.938341 39 H 9.476081 7.437667 9.508783 5.044943 8.090185 40 H 7.150055 6.496181 7.571697 2.796152 5.628846 41 H 3.371672 5.128925 4.093381 3.183355 4.515383 42 H 3.388311 7.799584 4.631020 6.936516 6.026701 43 H 2.134223 7.888161 3.953950 6.557565 4.531530 44 H 2.794354 5.163902 2.704170 3.625321 2.586078 45 H 4.097226 4.597394 3.802841 2.518767 3.093425 46 H 4.291475 7.307741 6.166824 2.638694 3.062680 47 H 4.444624 8.538648 6.761848 3.911806 2.516200 48 H 3.115907 7.775871 5.644760 3.736513 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307194 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291956 4.959199 4.300408 0.000000 40 H 4.750641 4.297056 4.959206 2.480373 0.000000 41 H 8.262568 8.872392 10.181827 7.468427 5.552286 42 H 11.069557 12.229771 13.941307 11.687626 9.578433 43 H 9.649581 11.089909 13.089007 11.590467 9.267738 44 H 5.959278 7.005656 8.971306 8.264037 6.072798 45 H 4.826599 5.466940 7.273206 6.602216 4.538085 46 H 5.805944 6.864293 8.441825 6.355345 4.009980 47 H 5.389071 6.971824 8.869954 7.526364 5.130826 48 H 6.710916 8.106941 9.920512 8.073272 5.681870 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500021 0.000000 45 H 4.551776 7.167039 6.063528 1.778651 0.000000 46 H 3.526554 6.486312 6.131798 4.755639 4.373536 47 H 4.898591 6.915772 6.024330 4.920833 4.846717 48 H 3.518226 5.189470 4.628747 4.444701 4.750107 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458377564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000019 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1630 133. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000003659 -0.000001717 2 9 -0.000001078 -0.000001527 -0.000000327 3 9 0.000001533 0.000003775 0.000001303 4 8 0.000000595 0.000001123 0.000000370 5 7 -0.000002729 0.000000908 0.000001349 6 7 -0.000002525 0.000001727 0.000001516 7 7 -0.000003529 0.000002793 0.000002687 8 7 0.000000684 -0.000001035 -0.000000715 9 7 0.000001163 0.000001299 0.000000188 10 6 -0.000003024 0.000002758 0.000002136 11 6 -0.000003058 0.000001365 0.000001636 12 6 -0.000001509 -0.000000217 0.000000346 13 6 -0.000000114 -0.000000105 0.000000124 14 6 0.000000918 -0.000001137 -0.000000850 15 6 0.000002294 -0.000001012 -0.000001230 16 6 0.000000460 -0.000002087 -0.000001031 17 6 0.000000002 -0.000003498 -0.000001567 18 6 0.000000456 -0.000001875 -0.000001151 19 6 0.000001184 0.000000640 0.000000148 20 6 0.000000524 -0.000001240 -0.000000687 21 6 -0.000000038 -0.000001972 -0.000000962 22 6 -0.000000008 -0.000001224 -0.000000653 23 6 0.000000882 0.000000052 -0.000000244 24 6 0.000001421 0.000000806 -0.000000308 25 6 0.000001365 0.000000086 -0.000000390 26 6 0.000000168 0.000000611 0.000000169 27 6 0.000000825 0.000001910 0.000000669 28 6 0.000000937 0.000002478 0.000000743 29 6 0.000000442 0.000001644 0.000000657 30 6 -0.000000254 0.000000286 0.000000253 31 6 -0.000000396 -0.000000204 -0.000000073 32 1 -0.000003478 0.000003567 0.000002810 33 1 -0.000003069 0.000001177 0.000001483 34 1 0.000000587 0.000000714 0.000000121 35 1 0.000000251 -0.000002066 -0.000001091 36 1 -0.000000165 -0.000004221 -0.000001936 37 1 -0.000000633 -0.000002996 -0.000001203 38 1 -0.000000330 -0.000001847 -0.000000725 39 1 0.000002112 0.000001796 0.000000209 40 1 0.000001788 0.000000628 -0.000000263 41 1 0.000001216 0.000002623 0.000000846 42 1 0.000000526 0.000002089 0.000000829 43 1 -0.000000725 -0.000000380 0.000000070 44 1 -0.000002299 -0.000001106 0.000000202 45 1 -0.000001890 -0.000000734 0.000000257 46 1 0.000002933 -0.000000148 -0.000000998 47 1 0.000002964 -0.000001931 -0.000001848 48 1 0.000002597 -0.000000634 -0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000056 Search for a local minimum. Step number 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 38 50 DE= 9.09D-13 DEPred=-1.89D-12 R=-4.80D-01 Trust test=-4.80D-01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00220 0.00277 0.00384 0.00547 Eigenvalues --- 0.00651 0.00975 0.01045 0.01352 0.01637 Eigenvalues --- 0.01740 0.01814 0.01862 0.02059 0.02098 Eigenvalues --- 0.02149 0.02157 0.02181 0.02184 0.02195 Eigenvalues --- 0.02204 0.02213 0.02214 0.02231 0.02239 Eigenvalues --- 0.02247 0.02267 0.02276 0.02320 0.02394 Eigenvalues --- 0.02485 0.02510 0.03369 0.03846 0.04578 Eigenvalues --- 0.04776 0.05032 0.05426 0.05536 0.05662 Eigenvalues --- 0.05851 0.06110 0.06452 0.06943 0.07721 Eigenvalues --- 0.08228 0.08276 0.08973 0.09559 0.12433 Eigenvalues --- 0.14380 0.15190 0.15719 0.15945 0.15978 Eigenvalues --- 0.15991 0.15999 0.16004 0.16005 0.16008 Eigenvalues --- 0.16018 0.16039 0.16182 0.16887 0.17100 Eigenvalues --- 0.18708 0.19446 0.20969 0.21916 0.22015 Eigenvalues --- 0.22495 0.22820 0.23043 0.23637 0.23937 Eigenvalues --- 0.24337 0.24688 0.24821 0.24911 0.24948 Eigenvalues --- 0.25101 0.25481 0.25763 0.26244 0.26641 Eigenvalues --- 0.27810 0.29136 0.29461 0.29897 0.30711 Eigenvalues --- 0.32306 0.33242 0.34319 0.34539 0.34586 Eigenvalues --- 0.34696 0.34804 0.34998 0.35349 0.35442 Eigenvalues --- 0.35481 0.35495 0.35541 0.35550 0.35586 Eigenvalues --- 0.35647 0.35762 0.36022 0.36090 0.38337 Eigenvalues --- 0.38806 0.39695 0.40665 0.42527 0.42655 Eigenvalues --- 0.43320 0.43517 0.45822 0.45873 0.46508 Eigenvalues --- 0.46658 0.46896 0.47151 0.47458 0.47756 Eigenvalues --- 0.48047 0.48500 0.50202 0.51681 0.52656 Eigenvalues --- 0.53558 0.54067 0.54487 0.56382 0.59829 Eigenvalues --- 0.64831 0.65829 1.30009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.87442644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63426178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 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0.00000 0.02514 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.713993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962878 7.941650 6.658582 2 9 0 -2.021692 10.798229 2.891798 3 9 0 2.340151 9.548768 -0.065745 4 8 0 1.107779 8.410793 4.429546 5 7 0 1.137135 11.162240 5.060784 6 7 0 2.176272 10.890392 5.875269 7 7 0 2.718755 12.534278 4.423061 8 7 0 -0.480997 7.355506 6.489417 9 7 0 3.709331 4.232370 12.048038 10 6 0 3.097594 11.737399 5.457396 11 6 0 1.479981 12.138115 4.199642 12 6 0 -0.086305 10.389850 5.134543 13 6 0 -0.045579 9.171299 4.177166 14 6 0 -1.328655 8.303228 4.361999 15 6 0 -1.298332 7.074213 3.443584 16 6 0 -1.460457 7.856815 5.794837 17 6 0 -2.194799 7.253637 8.031951 18 6 0 -0.875205 7.013560 7.768230 19 6 0 2.936695 4.705300 11.327148 20 6 0 0.108120 6.427770 8.697543 21 6 0 -0.141870 6.379979 10.075014 22 6 0 0.780138 5.813334 10.940737 23 6 0 1.975530 5.291993 10.432145 24 6 0 2.241573 5.342717 9.059781 25 6 0 1.310155 5.908437 8.201746 26 6 0 0.055295 9.666601 2.739414 27 6 0 1.169645 9.361772 1.958928 28 6 0 1.256981 9.855274 0.666162 29 6 0 0.273912 10.652403 0.102198 30 6 0 -0.842609 10.962917 0.872041 31 6 0 -0.929580 10.468188 2.162369 32 1 0 4.074051 11.786669 5.917587 33 1 0 0.802417 12.521201 3.448723 34 1 0 0.991282 7.990994 5.300411 35 1 0 -2.195759 8.921223 4.114656 36 1 0 -2.751496 7.047814 8.933986 37 1 0 -1.055129 6.803937 10.478661 38 1 0 0.585975 5.779374 12.006710 39 1 0 3.170535 4.938139 8.674162 40 1 0 1.505548 5.945705 7.136347 41 1 0 1.963369 8.748344 2.365243 42 1 0 0.385675 11.017556 -0.911546 43 1 0 -1.644740 11.582308 0.488395 44 1 0 -0.932461 11.037348 4.898151 45 1 0 -0.174697 10.048352 6.167512 46 1 0 -0.408005 6.477752 3.652708 47 1 0 -2.184034 6.456669 3.607607 48 1 0 -1.277974 7.380599 2.395320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820222 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664648 4.225886 4.798059 0.000000 5 N 5.453005 3.849051 5.507434 2.823080 0.000000 6 N 5.976581 5.150970 6.092820 3.062712 1.347996 7 N 7.640075 5.275459 5.404257 4.427010 2.188767 8 N 2.555762 5.212384 7.465884 2.807295 4.376136 9 N 9.344698 12.640881 13.299717 9.070210 10.171579 10 C 7.251198 5.802708 5.989065 4.010254 2.081227 11 C 6.587541 3.970826 5.063411 3.752908 1.345897 12 C 4.073212 2.990386 5.799836 2.416510 1.448734 13 C 4.022449 2.864279 4.882262 1.404386 2.478596 14 C 2.841781 2.977721 5.883572 2.439743 3.839579 15 C 3.722817 3.833538 5.628266 2.923686 5.025814 16 C 1.735085 4.170676 7.187054 2.960869 4.267570 17 C 1.717396 6.246221 9.560652 5.022285 5.933531 18 C 2.539892 6.278356 8.839512 4.126899 5.347086 19 C 8.189899 11.526688 12.394074 8.040679 9.175937 20 C 3.985001 7.572562 9.566494 4.811184 6.058061 21 C 4.697757 8.640213 10.910392 6.128388 7.046161 22 C 6.072624 9.873443 11.727308 7.017817 7.956890 23 C 6.756356 10.156439 11.333965 6.819904 8.000889 24 C 6.293371 9.272651 10.048671 5.669008 7.146930 25 C 4.977361 7.950272 9.091991 4.531250 6.123563 26 C 5.238769 2.370164 3.619858 2.354002 2.965817 27 C 6.417261 3.621917 2.346136 2.648045 3.586676 28 C 7.574844 4.073367 1.342717 4.033838 4.586417 29 C 7.798151 3.615651 2.348523 4.944299 5.058919 30 C 6.863502 2.344520 3.606830 4.793036 4.637314 31 C 5.543792 1.354142 4.062138 3.677472 3.626820 32 H 8.053050 6.876808 6.619280 4.733875 3.122419 33 H 6.741879 3.354756 4.852986 4.236828 2.134842 34 H 4.181201 4.770744 5.748195 0.973760 3.183629 35 H 2.831889 2.246962 6.200326 3.357538 4.126197 36 H 2.453791 7.148865 10.638365 6.086189 6.859421 37 H 4.418926 8.628390 11.412560 6.622080 7.290694 38 H 6.772908 10.727090 12.768306 8.038038 8.804824 39 H 7.120562 9.733223 9.916321 5.859271 7.478680 40 H 4.917204 7.348783 8.096218 3.682614 5.626360 41 H 6.584180 4.512205 2.586957 2.259939 3.711536 42 H 8.830676 4.506544 2.587024 5.986979 6.021158 43 H 7.284441 2.556015 4.507962 5.759127 5.368615 44 H 4.099397 2.295442 6.129121 3.358714 2.079730 45 H 3.528923 3.834581 6.739995 2.710511 2.046093 46 H 4.207808 4.674344 5.550712 2.576379 5.129772 47 H 3.481409 4.403168 6.597185 3.915383 5.940058 48 H 4.618341 3.532676 4.883505 3.300180 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464714 6.428679 0.000000 9 N 9.207747 11.315617 7.629619 0.000000 10 C 1.319421 1.359553 5.750857 10.006810 0.000000 11 C 2.202126 1.319630 5.653481 11.360815 2.087867 12 C 2.432790 3.601824 3.346447 10.005889 3.472367 13 C 3.282599 4.360233 2.972070 10.022126 4.254808 14 C 4.611715 5.855514 2.478430 10.051288 5.708336 15 C 5.705190 6.848991 3.166112 10.353231 6.717508 16 C 4.736544 6.420766 1.301190 8.886272 5.995717 17 C 6.081408 8.065498 2.308009 7.753436 7.398775 18 C 5.284377 7.388169 1.381192 6.860739 6.590731 19 C 8.279891 10.440633 6.489056 1.157718 9.161348 20 C 5.670756 7.897851 2.466490 5.386494 6.901280 21 C 6.584487 8.831939 3.731376 4.830817 7.779362 22 C 7.306482 9.560828 4.876782 3.507953 8.398344 23 C 7.221322 9.439924 5.083081 2.596146 8.218905 24 C 6.397036 8.570030 4.250938 3.509540 7.389310 25 C 5.566195 7.756570 2.869547 4.833137 6.686044 26 C 3.978668 4.260547 4.437487 11.381271 4.575064 27 C 4.322928 4.305403 5.222552 11.599608 4.647566 28 C 5.389932 4.840263 6.571127 12.929740 5.466825 29 C 6.083089 5.309291 7.227447 13.990069 6.150491 30 C 5.843902 5.268988 6.685738 13.817501 6.095121 31 C 4.859033 4.763382 5.349146 12.575030 5.355952 32 H 2.099207 2.151594 6.380490 9.735650 1.080589 33 H 3.230347 2.149850 6.130039 12.292400 3.149119 34 H 3.184521 4.939164 1.996292 8.188132 4.300784 35 H 5.108037 6.107515 3.321351 10.945044 6.144378 36 H 6.957302 8.965120 3.350487 7.704955 8.263821 37 H 6.952142 9.151464 4.067914 5.637019 8.172959 38 H 8.139172 10.377341 5.836364 3.485726 9.203250 39 H 6.652194 8.716496 4.893921 3.488760 7.522157 40 H 5.146855 7.227938 2.520400 5.649503 6.236762 41 H 4.117522 4.374760 4.992367 10.825845 4.447733 42 H 7.020204 6.016789 8.302770 15.001208 6.959605 43 H 6.640579 5.952137 7.431852 14.707584 6.870571 44 H 3.261990 3.974656 4.036323 10.907559 4.128459 45 H 2.514258 4.194640 2.729260 9.137390 3.750337 46 H 5.575810 6.859416 2.970303 9.616432 6.573431 47 H 6.619098 7.851092 3.465988 10.531863 7.694376 48 H 6.029967 6.829786 4.171023 11.311919 6.892285 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336140 1.550192 0.000000 14 C 4.756170 2.548382 1.560127 0.000000 15 C 5.825268 3.914308 2.550550 1.534563 0.000000 16 C 5.433263 2.956441 2.519247 1.506546 2.483373 17 C 7.214480 4.761990 4.812062 3.914127 4.678563 18 C 6.674038 4.354079 4.270815 3.670324 4.345720 19 C 10.400485 8.933140 8.942111 8.924775 9.257310 20 C 7.397375 5.332058 5.290027 4.937470 5.477233 21 C 8.384899 6.363207 6.525746 6.143769 6.767218 22 C 9.270113 7.443595 7.596291 7.343459 7.881444 23 C 9.271410 7.635698 7.632736 7.538691 7.920509 24 C 8.389183 6.804414 6.612793 6.601538 6.860807 25 C 7.406386 5.607218 5.355514 5.238512 5.550076 26 C 3.204743 2.505950 1.524017 2.531182 3.008095 27 C 3.581227 3.566354 2.536459 3.624468 3.678049 28 C 4.212668 4.696448 3.806788 4.770070 4.688070 29 C 4.522277 5.052048 4.347541 5.121792 5.142010 30 C 4.224742 4.366844 3.843046 4.414747 4.684287 31 C 3.570031 3.090481 2.553974 3.112022 3.646445 32 H 3.131142 4.457894 5.180789 6.613883 7.562436 33 H 1.081539 2.859104 3.531511 4.813194 5.838053 34 H 4.318464 2.634998 1.931290 2.521947 3.087171 35 H 4.885354 2.765291 2.165576 1.093144 2.160360 36 H 8.138217 5.719110 5.870138 4.950112 5.679516 37 H 8.620111 6.508224 6.806793 6.303669 7.044466 38 H 10.108568 8.302718 8.556038 8.275099 8.863089 39 H 8.644013 7.270286 6.963190 7.082464 7.203647 40 H 6.853526 5.127537 4.644050 4.613852 4.771978 41 H 3.884486 3.816376 2.738216 3.875898 3.821548 42 H 5.345783 6.096883 5.430436 6.173879 6.111710 43 H 4.883253 5.043547 4.687996 5.084986 5.401487 44 H 2.742167 1.091383 2.188268 2.814221 4.237460 45 H 3.313243 1.091540 2.178846 2.763504 4.186627 46 H 5.991939 4.195692 2.767960 2.164036 1.091870 47 H 6.786335 4.711891 3.502372 2.170383 1.092123 48 H 5.787559 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737794 6.609431 5.703029 0.000000 20 C 3.595596 2.535450 1.474348 4.228778 0.000000 21 C 4.715892 3.025212 2.502091 3.721552 1.400788 22 C 5.972970 4.402927 3.774322 2.455155 2.420963 23 C 6.315770 5.196213 4.264613 1.438429 2.790350 24 C 5.539456 4.938567 3.764854 2.455698 2.420780 25 C 4.155199 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236686 5.761375 10.327931 6.781749 27 C 4.888407 7.255709 6.591169 10.609842 7.425910 28 C 6.138535 8.540383 7.941091 11.958273 8.807426 29 C 6.574914 8.973691 8.563277 12.979136 9.578882 30 C 5.853506 8.176276 7.947070 12.757358 9.094500 31 C 4.505100 6.810734 6.585066 11.495744 7.753083 32 H 6.788932 8.019812 7.120575 8.983469 7.223196 33 H 5.690461 7.598454 7.197685 11.301019 8.072302 34 H 2.504692 4.260999 3.244885 7.134562 3.842414 35 H 2.120528 4.257469 4.328007 9.804903 5.703334 36 H 3.489344 1.079789 2.209214 6.600766 2.935603 37 H 4.817785 2.736324 2.724472 4.588994 2.160331 38 H 6.862289 5.069997 4.650051 2.672326 3.405782 39 H 6.185085 5.878842 4.636389 2.673430 3.405574 40 H 3.774808 4.025588 2.684693 4.598870 2.150006 41 H 4.927426 7.185825 6.345018 9.879743 6.994643 42 H 7.640292 10.040521 9.641593 14.004925 10.652594 43 H 6.486261 8.714653 8.629116 13.629430 9.850477 44 H 3.346433 5.072540 4.942823 9.818208 6.063530 45 H 2.568053 3.920124 3.501852 8.053000 4.426020 46 H 2.756481 4.792952 4.176468 8.557198 5.071414 47 H 2.695913 4.495563 4.397038 9.427644 5.582316 48 H 3.437557 5.712118 5.400473 10.232214 6.522818 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040634 9.090367 9.055529 7.963844 6.748002 27 C 8.745400 9.665197 9.434403 8.229455 7.135688 28 C 10.127239 11.051315 10.803438 9.580471 8.506784 29 C 10.857420 11.880522 11.761688 10.597299 9.443606 30 C 10.304809 11.424980 11.467209 10.398938 9.160062 31 C 8.941135 10.082190 10.179482 9.159746 7.891883 32 H 8.018135 8.471282 8.183265 7.399721 6.885500 33 H 9.083723 10.056155 10.119576 9.224195 8.159514 34 H 5.164904 6.049799 5.881160 4.765444 3.585591 35 H 6.797224 8.069097 8.395334 7.546514 6.170301 36 H 2.925423 4.245401 5.260434 5.277681 4.281514 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335572 9.140756 8.776185 7.516151 6.523536 42 H 11.936915 12.950527 12.805820 11.622199 10.488558 43 H 11.010273 12.182469 12.310669 11.291792 10.020978 44 H 7.008283 8.169221 8.490619 7.734499 6.499907 45 H 5.359721 6.452191 6.740439 6.028812 4.845801 46 H 6.428561 7.414075 7.283408 6.127397 4.895910 47 H 6.782601 7.935679 8.076680 7.110069 5.797933 48 H 7.827495 8.928399 8.918414 7.807381 6.525354 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384655 32 H 5.544896 5.476010 6.264474 7.038918 7.092929 33 H 3.034808 3.512313 3.880264 3.869233 3.431276 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741190 4.020844 4.968499 5.019570 4.063753 36 H 7.287582 8.329537 9.607635 10.007330 9.163343 37 H 8.326093 9.169405 10.532884 11.146660 10.470408 38 H 10.063545 10.683266 12.069434 12.867059 12.364903 39 H 8.202702 8.286523 9.589994 10.701487 10.643138 40 H 5.939808 6.211925 7.563716 8.552730 8.362284 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741305 3.983144 4.909246 4.960311 4.027801 45 H 3.456948 4.471110 5.687868 6.111806 5.415215 46 H 3.349255 3.698032 4.806172 5.522576 5.295064 47 H 4.008992 4.733385 5.660672 5.994463 5.439579 48 H 2.668671 3.179044 3.942080 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393463 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928643 4.897673 0.000000 35 H 2.794233 7.125438 4.732058 3.525418 0.000000 36 H 7.802124 8.839882 8.525044 5.301023 5.200428 37 H 9.088631 8.481716 9.249736 5.693081 6.803271 38 H 11.008766 9.237515 10.896707 7.073188 8.938332 39 H 9.476067 7.437567 9.508735 5.044925 8.090190 40 H 7.150046 6.496109 7.571665 2.796128 5.628854 41 H 3.371672 5.128893 4.093433 3.183354 4.515382 42 H 3.388311 7.799533 4.631045 6.936516 6.026701 43 H 2.134223 7.888122 3.953940 6.557564 4.531530 44 H 2.794361 5.163904 2.704157 3.625310 2.586073 45 H 4.097229 4.597398 3.802835 2.518748 3.093434 46 H 4.291472 7.307742 6.166848 2.638717 3.062680 47 H 4.444621 8.538650 6.761856 3.911824 2.516200 48 H 3.115902 7.775859 5.644774 3.736530 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307197 0.000000 38 H 4.710550 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750640 4.297056 4.959206 2.480373 0.000000 41 H 8.262575 8.872406 10.181841 7.468425 5.552280 42 H 11.069562 12.229772 13.941306 11.687624 9.578432 43 H 9.649588 11.089900 13.088992 11.590455 9.267733 44 H 5.959298 7.005634 8.971262 8.263969 6.072745 45 H 4.826645 5.466936 7.273171 6.602132 4.538014 46 H 5.805929 6.864313 8.441865 6.355420 4.010050 47 H 5.389042 6.971829 8.869984 7.526442 5.130897 48 H 6.710899 8.106947 9.920537 8.073333 5.681923 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476717 5.957387 4.500030 0.000000 45 H 4.551769 7.167038 6.063532 1.778651 0.000000 46 H 3.526552 6.486306 6.131793 4.755638 4.373540 47 H 4.898591 6.915768 6.024326 4.920829 4.846724 48 H 3.518228 5.189465 4.628740 4.444699 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459601837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000053 -0.000020 0.000018 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1446 176. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000178 -0.000003894 -0.000001686 2 9 -0.000001075 -0.000001471 -0.000000317 3 9 0.000001579 0.000003802 0.000001221 4 8 0.000000600 0.000000784 0.000000703 5 7 -0.000002803 0.000001159 0.000001468 6 7 -0.000002284 0.000001909 0.000001758 7 7 -0.000003595 0.000002744 0.000002810 8 7 0.000000848 -0.000001256 -0.000000978 9 7 0.000000962 0.000001326 -0.000000007 10 6 -0.000003052 0.000002569 0.000002129 11 6 -0.000003141 0.000001146 0.000001363 12 6 -0.000001441 -0.000000551 0.000000294 13 6 -0.000000230 0.000000201 0.000000161 14 6 0.000001188 -0.000001301 -0.000000714 15 6 0.000002306 -0.000000892 -0.000001126 16 6 0.000000482 -0.000001842 -0.000000766 17 6 -0.000000095 -0.000003167 -0.000001276 18 6 0.000000278 -0.000001859 -0.000001339 19 6 0.000001307 0.000000698 0.000000249 20 6 0.000000516 -0.000001301 -0.000000743 21 6 -0.000000009 -0.000001857 -0.000000819 22 6 0.000000004 -0.000001315 -0.000000810 23 6 0.000000884 -0.000000011 -0.000000212 24 6 0.000001272 0.000000965 -0.000000306 25 6 0.000001528 -0.000000116 -0.000000423 26 6 0.000000225 0.000000668 -0.000000016 27 6 0.000000962 0.000001825 0.000000702 28 6 0.000000717 0.000002456 0.000000906 29 6 0.000000589 0.000001764 0.000000470 30 6 -0.000000223 0.000000219 0.000000353 31 6 -0.000000476 -0.000000259 -0.000000130 32 1 -0.000003490 0.000003645 0.000002846 33 1 -0.000003019 0.000001247 0.000001350 34 1 0.000000545 0.000000782 -0.000000076 35 1 0.000000169 -0.000002063 -0.000001133 36 1 -0.000000141 -0.000004243 -0.000001867 37 1 -0.000000721 -0.000002957 -0.000001175 38 1 -0.000000389 -0.000001853 -0.000000698 39 1 0.000002141 0.000001782 0.000000146 40 1 0.000001816 0.000000674 -0.000000324 41 1 0.000001154 0.000002715 0.000000817 42 1 0.000000484 0.000002066 0.000000859 43 1 -0.000000788 -0.000000389 0.000000043 44 1 -0.000002329 -0.000001053 0.000000044 45 1 -0.000001978 -0.000000759 0.000000340 46 1 0.000002937 -0.000000107 -0.000001004 47 1 0.000002973 -0.000001924 -0.000001844 48 1 0.000002634 -0.000000707 -0.000001243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004243 RMS 0.000001587 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 0.000000115 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 38 51 DE= -6.41D-11 DEPred=-2.71D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00213 0.00305 0.00391 0.00549 Eigenvalues --- 0.00682 0.00969 0.01012 0.01314 0.01623 Eigenvalues --- 0.01718 0.01818 0.01881 0.02087 0.02098 Eigenvalues --- 0.02150 0.02157 0.02183 0.02184 0.02197 Eigenvalues --- 0.02206 0.02211 0.02224 0.02231 0.02239 Eigenvalues --- 0.02257 0.02270 0.02284 0.02320 0.02374 Eigenvalues --- 0.02478 0.02517 0.03360 0.03896 0.04603 Eigenvalues --- 0.04874 0.05232 0.05429 0.05549 0.05659 Eigenvalues --- 0.05844 0.06083 0.06555 0.06948 0.07686 Eigenvalues --- 0.08053 0.08342 0.08919 0.09612 0.12597 Eigenvalues --- 0.14993 0.15370 0.15746 0.15943 0.15967 Eigenvalues --- 0.15985 0.15996 0.16000 0.16004 0.16007 Eigenvalues --- 0.16011 0.16026 0.16176 0.16971 0.17253 Eigenvalues --- 0.18776 0.19615 0.20966 0.21959 0.21982 Eigenvalues --- 0.22560 0.22889 0.23083 0.23606 0.23738 Eigenvalues --- 0.24559 0.24791 0.24802 0.24922 0.24957 Eigenvalues --- 0.25238 0.25456 0.25879 0.26430 0.27128 Eigenvalues --- 0.28330 0.29366 0.29427 0.30572 0.30786 Eigenvalues --- 0.32317 0.33216 0.34279 0.34532 0.34573 Eigenvalues --- 0.34691 0.34763 0.34969 0.35346 0.35470 Eigenvalues --- 0.35488 0.35502 0.35545 0.35563 0.35580 Eigenvalues --- 0.35682 0.35777 0.36051 0.36085 0.38354 Eigenvalues --- 0.38602 0.39738 0.40845 0.42483 0.42564 Eigenvalues --- 0.43555 0.43774 0.45656 0.45826 0.46357 Eigenvalues --- 0.46768 0.46942 0.47179 0.47436 0.47768 Eigenvalues --- 0.48050 0.48797 0.50237 0.51792 0.52335 Eigenvalues --- 0.53575 0.54036 0.54676 0.56466 0.60203 Eigenvalues --- 0.65234 0.66446 1.30058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.28623461D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59889 0.40111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 -0.00000 0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 0.00000 1.92520 A27 1.93742 0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16036 -0.00000 -0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 0.00000 2.08685 A55 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 0.00000 0.00000 -0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 -0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 -0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 -0.00000 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D115 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.089549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962870 7.941675 6.658593 2 9 0 -2.021699 10.798219 2.891783 3 9 0 2.340159 9.548764 -0.065740 4 8 0 1.107781 8.410810 4.429557 5 7 0 1.137122 11.162254 5.060787 6 7 0 2.176246 10.890419 5.875292 7 7 0 2.718751 12.534282 4.423067 8 7 0 -0.480995 7.355509 6.489419 9 7 0 3.709327 4.232329 12.048017 10 6 0 3.097575 11.737418 5.457419 11 6 0 1.479981 12.138115 4.199634 12 6 0 -0.086318 10.389863 5.134538 13 6 0 -0.045581 9.171308 4.177167 14 6 0 -1.328652 8.303230 4.362002 15 6 0 -1.298318 7.074209 3.443595 16 6 0 -1.460454 7.856824 5.794842 17 6 0 -2.194790 7.253662 8.031962 18 6 0 -0.875201 7.013571 7.768235 19 6 0 2.936692 4.705269 11.327132 20 6 0 0.108123 6.427771 8.697543 21 6 0 -0.141857 6.379990 10.075016 22 6 0 0.780149 5.813334 10.940734 23 6 0 1.975530 5.291974 10.432134 24 6 0 2.241563 5.342690 9.059768 25 6 0 1.310147 5.908419 8.201738 26 6 0 0.055295 9.666601 2.739413 27 6 0 1.169648 9.361774 1.958931 28 6 0 1.256986 9.855268 0.666162 29 6 0 0.273914 10.652389 0.102190 30 6 0 -0.842610 10.962901 0.872029 31 6 0 -0.929583 10.468179 2.162360 32 1 0 4.074025 11.786696 5.917625 33 1 0 0.802430 12.521190 3.448699 34 1 0 0.991278 7.991006 5.300419 35 1 0 -2.195759 8.921217 4.114652 36 1 0 -2.751485 7.047846 8.934001 37 1 0 -1.055107 6.803962 10.478668 38 1 0 0.585993 5.779380 12.006709 39 1 0 3.170517 4.938097 8.674144 40 1 0 1.505533 5.945682 7.136337 41 1 0 1.963375 8.748352 2.365252 42 1 0 0.385678 11.017536 -0.911555 43 1 0 -1.644745 11.582285 0.488377 44 1 0 -0.932473 11.037358 4.898131 45 1 0 -0.174721 10.048372 6.167508 46 1 0 -0.407986 6.477758 3.652725 47 1 0 -2.184014 6.456659 3.607621 48 1 0 -1.277959 7.380589 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452986 3.849058 5.507443 2.823076 0.000000 6 N 5.976552 5.150978 6.092846 3.062716 1.347996 7 N 7.640055 5.275473 5.404261 4.426996 2.188767 8 N 2.555762 5.212390 7.465882 2.807294 4.376140 9 N 9.344696 12.640893 13.299707 9.070207 10.171602 10 C 7.251171 5.802719 5.989088 4.010250 2.081227 11 C 6.587527 3.970838 5.063404 3.752892 1.345897 12 C 4.073196 2.990385 5.799838 2.416510 1.448734 13 C 4.022443 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883573 2.439742 3.839578 15 C 3.722828 3.833540 5.628265 2.923685 5.025812 16 C 1.735085 4.170678 7.187054 2.960867 4.267564 17 C 1.717396 6.246222 9.560651 5.022279 5.933516 18 C 2.539891 6.278360 8.839508 4.126895 5.347082 19 C 8.189897 11.526699 12.394064 8.040677 9.175957 20 C 3.985000 7.572569 9.566489 4.811180 6.058066 21 C 4.697757 8.640220 10.910384 6.128379 7.046158 22 C 6.072624 9.873452 11.727299 7.017809 7.956894 23 C 6.756354 10.156450 11.333957 6.819901 8.000906 24 C 6.293368 9.272661 10.048665 5.669009 7.146955 25 C 4.977358 7.950280 9.091987 4.531253 6.123585 26 C 5.238766 2.370164 3.619858 2.354003 2.965823 27 C 6.417259 3.621917 2.346136 2.648047 3.586683 28 C 7.574844 4.073366 1.342717 4.033840 4.586426 29 C 7.798151 3.615651 2.348522 4.944301 5.058930 30 C 6.863501 2.344520 3.606829 4.793037 4.637324 31 C 5.543789 1.354142 4.062138 3.677473 3.626829 32 H 8.053019 6.876820 6.619311 4.733873 3.122419 33 H 6.741874 3.354770 4.852959 4.236809 2.134843 34 H 4.181192 4.770745 5.748196 0.973760 3.183632 35 H 2.831889 2.246963 6.200327 3.357537 4.126198 36 H 2.453792 7.148867 10.638363 6.086183 6.859403 37 H 4.418927 8.628396 11.412550 6.622068 7.290680 38 H 6.772908 10.727100 12.768296 8.038029 8.804823 39 H 7.120559 9.733233 9.916315 5.859277 7.478715 40 H 4.917200 7.348790 8.096216 3.682624 5.626390 41 H 6.584178 4.512206 2.586957 2.259941 3.711539 42 H 8.830676 4.506544 2.587024 5.986981 6.021169 43 H 7.284440 2.556015 4.507961 5.759128 5.368625 44 H 4.099390 2.295438 6.129115 3.358713 2.079730 45 H 3.528896 3.834576 6.740001 2.710515 2.046094 46 H 4.207818 4.674343 5.550708 2.576375 5.129766 47 H 3.481426 4.403171 6.597184 3.915380 5.940056 48 H 4.618351 3.532678 4.883505 3.300182 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464714 6.428676 0.000000 9 N 9.207770 11.315632 7.629617 0.000000 10 C 1.319421 1.359553 5.750853 10.006827 0.000000 11 C 2.202126 1.319630 5.653482 11.360833 2.087867 12 C 2.432790 3.601824 3.346458 10.005915 3.472367 13 C 3.282604 4.360229 2.972073 10.022131 4.254808 14 C 4.611714 5.855511 2.478428 10.051283 5.708334 15 C 5.705191 6.848986 3.166101 10.353205 6.717505 16 C 4.736534 6.420758 1.301190 8.886270 5.995706 17 C 6.081380 8.065480 2.308009 7.753434 7.398748 18 C 5.284365 7.388159 1.381191 6.860738 6.590717 19 C 8.279910 10.440644 6.489054 1.157718 9.161361 20 C 5.670754 7.897848 2.466489 5.386493 6.901273 21 C 6.584471 8.831927 3.731375 4.830817 7.779342 22 C 7.306476 9.560822 4.876781 3.507953 8.398332 23 C 7.221335 9.439931 5.083079 2.596146 8.218913 24 C 6.397065 8.570047 4.250935 3.509539 7.389332 25 C 5.566219 7.756583 2.869545 4.833136 6.686061 26 C 3.978681 4.260550 4.437488 11.381273 4.575075 27 C 4.322948 4.305403 5.222551 11.599604 4.647581 28 C 5.389955 4.840270 6.571126 12.929734 5.466846 29 C 6.083110 5.309306 7.227447 13.990068 6.150514 30 C 5.843920 5.269005 6.685740 13.817505 6.095141 31 C 4.859046 4.763394 5.349149 12.575036 5.355967 32 H 2.099207 2.151594 6.380484 9.735665 1.080589 33 H 3.230347 2.149850 6.130043 12.292418 3.149119 34 H 3.184529 4.939157 1.996288 8.188132 4.300784 35 H 5.108037 6.107518 3.321352 10.945044 6.144379 36 H 6.957270 8.965099 3.350487 7.704954 8.263789 37 H 6.952111 9.151441 4.067913 5.637019 8.172924 38 H 8.139158 10.377330 5.836362 3.485726 9.203231 39 H 6.652239 8.716523 4.893918 3.488759 7.522194 40 H 5.146894 7.227959 2.520398 5.649503 6.236792 41 H 4.117541 4.374753 4.992365 10.825837 4.447744 42 H 7.020227 6.016805 8.302770 15.001206 6.959630 43 H 6.640595 5.952158 7.431854 14.707590 6.870593 44 H 3.261989 3.974658 4.036341 10.907593 4.128459 45 H 2.514256 4.194641 2.729275 9.137426 3.750337 46 H 5.575808 6.859402 2.970288 9.616399 6.573424 47 H 6.619096 7.851087 3.465973 10.531828 7.694372 48 H 6.029974 6.829786 4.171014 11.311894 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548381 1.560127 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956440 2.519247 1.506546 2.483373 17 C 7.214469 4.761983 4.812059 3.914128 4.678566 18 C 6.674035 4.354084 4.270815 3.670322 4.345713 19 C 10.400501 8.933164 8.942116 8.924770 9.257286 20 C 7.397378 5.332071 5.290029 4.937468 5.477219 21 C 8.384896 6.363215 6.525745 6.143767 6.767207 22 C 9.270116 7.443608 7.596292 7.343456 7.881429 23 C 9.271422 7.635720 7.632740 7.538686 7.920487 24 C 8.389201 6.804441 6.612800 6.601533 6.860781 25 C 7.406401 5.607243 5.355521 5.238507 5.550052 26 C 3.204740 2.505950 1.524018 2.531183 3.008095 27 C 3.581218 3.566356 2.536460 3.624468 3.678047 28 C 4.212664 4.696449 3.806789 4.770071 4.688069 29 C 4.522281 5.052050 4.347541 5.121792 5.142010 30 C 4.224751 4.366845 3.843047 4.414748 4.684287 31 C 3.570038 3.090481 2.553975 3.112023 3.646445 32 H 3.131142 4.457894 5.180791 6.613881 7.562435 33 H 1.081539 2.859105 3.531501 4.813192 5.838045 34 H 4.318457 2.635004 1.931291 2.521942 3.087161 35 H 4.885358 2.765290 2.165576 1.093144 2.160361 36 H 8.138205 5.719101 5.870134 4.950114 5.679521 37 H 8.620099 6.508223 6.806789 6.303668 7.044461 38 H 10.108567 8.302728 8.556037 8.275097 8.863077 39 H 8.644038 7.270319 6.963200 7.082458 7.203617 40 H 6.853547 5.127566 4.644061 4.613846 4.771949 41 H 3.884471 3.816378 2.738217 3.875898 3.821546 42 H 5.345788 6.096884 5.430437 6.173879 6.111710 43 H 4.883266 5.043548 4.687997 5.084986 5.401488 44 H 2.742170 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763499 4.186623 46 H 5.991925 4.195689 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025212 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774321 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438429 2.790349 24 C 5.539453 4.938565 3.764853 2.455698 2.420779 25 C 4.155196 3.758069 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761375 10.327933 6.781750 27 C 4.888407 7.255707 6.591166 10.609838 7.425907 28 C 6.138535 8.540382 7.941089 11.958268 8.807423 29 C 6.574914 8.973691 8.563276 12.979135 9.578881 30 C 5.853506 8.176276 7.947071 12.757361 9.094502 31 C 4.505100 6.810735 6.585067 11.495750 7.753086 32 H 6.788919 8.019780 7.120556 8.983479 7.223185 33 H 5.690460 7.598453 7.197687 11.301036 8.072309 34 H 2.504686 4.260990 3.244879 7.134561 3.842410 35 H 2.120529 4.257471 4.328008 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817784 2.736325 2.724472 4.588994 2.160331 38 H 6.862288 5.069997 4.650051 2.672326 3.405782 39 H 6.185082 5.878840 4.636388 2.673430 3.405573 40 H 3.774805 4.025587 2.684692 4.598870 2.150006 41 H 4.927425 7.185822 6.345014 9.879735 6.994638 42 H 7.640292 10.040521 9.641593 14.004922 10.652593 43 H 6.486262 8.714654 8.629118 13.629436 9.850480 44 H 3.346438 5.072543 4.942837 9.818240 6.063552 45 H 2.568047 3.920111 3.501858 8.053034 4.426039 46 H 2.756480 4.792955 4.176459 8.557167 5.071396 47 H 2.695912 4.495568 4.397028 9.427611 5.582297 48 H 3.437557 5.712121 5.400467 10.232191 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040632 9.090366 9.055530 7.963847 6.748006 27 C 8.745394 9.665191 9.434399 8.229454 7.135687 28 C 10.127234 11.051309 10.803433 9.580468 8.506782 29 C 10.857418 11.880520 11.761687 10.597299 9.443606 30 C 10.304810 11.424982 11.467212 10.398941 9.160065 31 C 8.941138 10.082194 10.179487 9.159751 7.891887 32 H 8.018107 8.471264 8.183269 7.399743 6.885516 33 H 9.083728 10.056164 10.119590 9.224211 8.159528 34 H 5.164896 6.049792 5.881158 4.765447 3.585595 35 H 6.797226 8.069099 8.395334 7.546512 6.170299 36 H 2.925423 4.245401 5.260433 5.277679 4.281513 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335563 9.140747 8.776177 7.516147 6.523534 42 H 11.936913 12.950525 12.805818 11.622197 10.488557 43 H 11.010277 12.182474 12.310674 11.291797 10.020982 44 H 7.008302 8.169244 8.490648 7.734531 6.499936 45 H 5.359732 6.452210 6.740470 6.028850 4.845836 46 H 6.428547 7.414054 7.283380 6.127365 4.895881 47 H 6.782587 7.935659 8.076650 7.110033 5.797900 48 H 7.827486 8.928385 8.918394 7.807356 6.525332 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544910 5.476030 6.264502 7.038947 7.092953 33 H 3.034794 3.512288 3.880241 3.869220 3.431275 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287580 8.329535 9.607633 10.007330 9.163344 37 H 8.326089 9.169397 10.532877 11.146657 10.470408 38 H 10.063543 10.683259 12.069428 12.867057 12.364906 39 H 8.202707 8.286523 9.589992 10.701487 10.643141 40 H 5.939813 6.211927 7.563716 8.552730 8.362286 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960305 4.027794 45 H 3.456949 4.471114 5.687871 6.111807 5.415214 46 H 3.349252 3.698028 4.806169 5.522574 5.295062 47 H 4.008993 4.733384 5.660672 5.994465 5.439582 48 H 2.668673 3.179044 3.942081 4.286195 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435484 4.928644 4.897663 0.000000 35 H 2.794234 7.125439 4.732065 3.525414 0.000000 36 H 7.802124 8.839843 8.525043 5.301014 5.200430 37 H 9.088632 8.481671 9.249735 5.693068 6.803275 38 H 11.008770 9.237487 10.896714 7.073179 8.938335 39 H 9.476073 7.437609 9.508755 5.044933 8.090187 40 H 7.150051 6.496142 7.571680 2.796141 5.628850 41 H 3.371672 5.128911 4.093404 3.183355 4.515383 42 H 3.388311 7.799565 4.631033 6.936517 6.026702 43 H 2.134223 7.888146 3.953948 6.557565 4.531531 44 H 2.794355 5.163903 2.704163 3.625316 2.586075 45 H 4.097227 4.597397 3.802838 2.518760 3.093426 46 H 4.291470 7.307737 6.166831 2.638704 3.062679 47 H 4.444623 8.538646 6.761852 3.911812 2.516201 48 H 3.115904 7.775866 5.644767 3.736523 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307199 0.000000 38 H 4.710551 2.465337 0.000000 39 H 6.291953 4.959200 4.300408 0.000000 40 H 4.750638 4.297057 4.959206 2.480373 0.000000 41 H 8.262572 8.872395 10.181830 7.468424 5.552282 42 H 11.069562 12.229769 13.941303 11.687623 9.578432 43 H 9.649590 11.089903 13.088997 11.590460 9.267735 44 H 5.959300 7.005645 8.971284 8.264005 6.072776 45 H 4.826629 5.466934 7.273186 6.602177 4.538055 46 H 5.805934 6.864304 8.441846 6.355382 4.010014 47 H 5.389050 6.971825 8.869967 7.526400 5.130857 48 H 6.710904 8.106944 9.920525 8.073303 5.681896 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957380 4.500023 0.000000 45 H 4.551775 7.167040 6.063529 1.778651 0.000000 46 H 3.526547 6.486304 6.131791 4.755637 4.373537 47 H 4.898589 6.915770 6.024329 4.920832 4.846719 48 H 3.518228 5.189466 4.628742 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459164366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000020 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000036 -0.000003663 -0.000001729 2 9 -0.000001020 -0.000001557 -0.000000338 3 9 0.000001552 0.000003770 0.000001293 4 8 0.000000678 0.000001037 0.000000319 5 7 -0.000002536 0.000001131 0.000001294 6 7 -0.000002494 0.000001586 0.000001614 7 7 -0.000003647 0.000002843 0.000002536 8 7 0.000000806 -0.000001150 -0.000000622 9 7 0.000001224 0.000001285 0.000000276 10 6 -0.000003190 0.000002689 0.000002200 11 6 -0.000003004 0.000001395 0.000001609 12 6 -0.000001541 -0.000000324 0.000000335 13 6 -0.000000167 0.000000006 0.000000155 14 6 0.000000880 -0.000001196 -0.000000919 15 6 0.000002333 -0.000001009 -0.000001199 16 6 0.000000281 -0.000001972 -0.000001101 17 6 0.000000042 -0.000003389 -0.000001630 18 6 0.000000411 -0.000001950 -0.000001105 19 6 0.000000846 0.000000827 -0.000000212 20 6 0.000000523 -0.000001232 -0.000000703 21 6 -0.000000054 -0.000002007 -0.000000930 22 6 0.000000242 -0.000001378 -0.000000724 23 6 0.000000995 -0.000000006 -0.000000167 24 6 0.000001449 0.000000787 0.000000026 25 6 0.000001416 0.000000097 -0.000000366 26 6 0.000000083 0.000000593 0.000000202 27 6 0.000000912 0.000001889 0.000000607 28 6 0.000000928 0.000002486 0.000000790 29 6 0.000000381 0.000001658 0.000000670 30 6 -0.000000210 0.000000271 0.000000240 31 6 -0.000000521 -0.000000123 -0.000000053 32 1 -0.000003458 0.000003583 0.000002821 33 1 -0.000003029 0.000001178 0.000001541 34 1 0.000000575 0.000000740 0.000000147 35 1 0.000000237 -0.000002066 -0.000001091 36 1 -0.000000133 -0.000004206 -0.000001947 37 1 -0.000000655 -0.000003024 -0.000001220 38 1 -0.000000359 -0.000001867 -0.000000776 39 1 0.000002065 0.000001858 0.000000204 40 1 0.000001786 0.000000666 -0.000000284 41 1 0.000001233 0.000002603 0.000000862 42 1 0.000000527 0.000002090 0.000000841 43 1 -0.000000700 -0.000000388 0.000000080 44 1 -0.000002299 -0.000001079 0.000000175 45 1 -0.000001896 -0.000000757 0.000000284 46 1 0.000002929 -0.000000173 -0.000001007 47 1 0.000002942 -0.000001925 -0.000001849 48 1 0.000002604 -0.000000626 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000070 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 38 52 DE= 7.73D-12 DEPred=-2.09D-11 R=-3.70D-01 Trust test=-3.70D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00164 0.00254 0.00349 0.00574 Eigenvalues --- 0.00597 0.00959 0.01085 0.01399 0.01649 Eigenvalues --- 0.01754 0.01830 0.01874 0.02020 0.02100 Eigenvalues --- 0.02149 0.02158 0.02177 0.02187 0.02195 Eigenvalues --- 0.02204 0.02213 0.02226 0.02231 0.02238 Eigenvalues --- 0.02250 0.02263 0.02276 0.02319 0.02426 Eigenvalues --- 0.02486 0.02554 0.03426 0.03587 0.04560 Eigenvalues --- 0.04657 0.04856 0.05423 0.05513 0.05664 Eigenvalues --- 0.05848 0.06145 0.06304 0.06886 0.07658 Eigenvalues --- 0.07891 0.08483 0.08963 0.09480 0.12386 Eigenvalues --- 0.13147 0.15355 0.15769 0.15947 0.15980 Eigenvalues --- 0.15995 0.15999 0.16004 0.16005 0.16007 Eigenvalues --- 0.16022 0.16062 0.16370 0.16897 0.17100 Eigenvalues --- 0.18735 0.19733 0.20908 0.21939 0.22094 Eigenvalues --- 0.22418 0.22817 0.23131 0.23636 0.23959 Eigenvalues --- 0.24461 0.24695 0.24856 0.24951 0.24977 Eigenvalues --- 0.25136 0.25404 0.25967 0.26439 0.27165 Eigenvalues --- 0.27639 0.29253 0.29469 0.30133 0.30783 Eigenvalues --- 0.32887 0.33273 0.34346 0.34544 0.34629 Eigenvalues --- 0.34717 0.34867 0.35061 0.35373 0.35461 Eigenvalues --- 0.35481 0.35496 0.35543 0.35565 0.35602 Eigenvalues --- 0.35688 0.35767 0.36018 0.36109 0.38475 Eigenvalues --- 0.38572 0.40223 0.40946 0.42424 0.42582 Eigenvalues --- 0.43143 0.43559 0.45826 0.46080 0.46410 Eigenvalues --- 0.46785 0.47029 0.47216 0.47564 0.47804 Eigenvalues --- 0.48072 0.48558 0.50165 0.51878 0.52940 Eigenvalues --- 0.53633 0.54143 0.55729 0.57103 0.59895 Eigenvalues --- 0.65243 0.66787 1.30038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.30332670D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50731 0.49269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 -0.00000 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2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 -0.00000 0.00000 0.00000 1.78690 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 -0.00000 0.00000 0.00000 1.90435 A17 1.85810 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 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.625242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962880 7.941655 6.658593 2 9 0 -2.021689 10.798233 2.891785 3 9 0 2.340154 9.548737 -0.065742 4 8 0 1.107777 8.410804 4.429562 5 7 0 1.137132 11.162254 5.060783 6 7 0 2.176261 10.890420 5.875283 7 7 0 2.718757 12.534283 4.423057 8 7 0 -0.480997 7.355519 6.489425 9 7 0 3.709334 4.232341 12.048016 10 6 0 3.097588 11.737419 5.457406 11 6 0 1.479986 12.138115 4.199629 12 6 0 -0.086309 10.389865 5.134541 13 6 0 -0.045580 9.171309 4.177172 14 6 0 -1.328657 8.303242 4.362008 15 6 0 -1.298338 7.074224 3.443596 16 6 0 -1.460459 7.856828 5.794847 17 6 0 -2.194799 7.253638 8.031959 18 6 0 -0.875205 7.013566 7.768236 19 6 0 2.936697 4.705281 11.327133 20 6 0 0.108122 6.427771 8.697543 21 6 0 -0.141874 6.379958 10.075013 22 6 0 0.780134 5.813306 10.940731 23 6 0 1.975533 5.291982 10.432135 24 6 0 2.241581 5.342730 9.059773 25 6 0 1.310163 5.908455 8.201742 26 6 0 0.055297 9.666599 2.739415 27 6 0 1.169646 9.361760 1.958932 28 6 0 1.256985 9.855251 0.666161 29 6 0 0.273919 10.652379 0.102190 30 6 0 -0.842602 10.962902 0.872030 31 6 0 -0.929576 10.468183 2.162361 32 1 0 4.074041 11.786697 5.917607 33 1 0 0.802432 12.521190 3.448696 34 1 0 0.991268 7.991000 5.300423 35 1 0 -2.195759 8.921238 4.114665 36 1 0 -2.751496 7.047808 8.933993 37 1 0 -1.055138 6.803902 10.478662 38 1 0 0.585966 5.779327 12.006702 39 1 0 3.170549 4.938165 8.674152 40 1 0 1.505561 5.945741 7.136345 41 1 0 1.963368 8.748334 2.365254 42 1 0 0.385684 11.017523 -0.911557 43 1 0 -1.644733 11.582291 0.488379 44 1 0 -0.932464 11.037362 4.898139 45 1 0 -0.174709 10.048373 6.167512 46 1 0 -0.408004 6.477770 3.652715 47 1 0 -2.184034 6.456674 3.607630 48 1 0 -1.277990 7.380605 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820240 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664646 4.225888 4.798062 0.000000 5 N 5.453013 3.849053 5.507446 2.823080 0.000000 6 N 5.976584 5.150975 6.092845 3.062722 1.347996 7 N 7.640082 5.275461 5.404271 4.427006 2.188766 8 N 2.555761 5.212391 7.465876 2.807288 4.376139 9 N 9.344695 12.640890 13.299693 9.070198 10.171594 10 C 7.251203 5.802713 5.989091 4.010260 2.081229 11 C 6.587551 3.970827 5.063414 3.752900 1.345897 12 C 4.073221 2.990387 5.799841 2.416510 1.448734 13 C 4.022454 2.864281 4.882263 1.404386 2.478596 14 C 2.841783 2.977722 5.883571 2.439742 3.839577 15 C 3.722813 3.833533 5.628258 2.923690 5.025813 16 C 1.735085 4.170684 7.187052 2.960866 4.267571 17 C 1.717396 6.246239 9.560650 5.022281 5.933542 18 C 2.539891 6.278367 8.839504 4.126892 5.347094 19 C 8.189896 11.526697 12.394052 8.040668 9.175950 20 C 3.984999 7.572573 9.566481 4.811174 6.058070 21 C 4.697755 8.640233 10.910387 6.128384 7.046184 22 C 6.072622 9.873461 11.727299 7.017811 7.956913 23 C 6.756354 10.156449 11.333946 6.819893 8.000901 24 C 6.293369 9.272650 10.048643 5.668990 7.146928 25 C 4.977360 7.950271 9.091965 4.531232 6.123558 26 C 5.238776 2.370164 3.619858 2.354003 2.965823 27 C 6.417264 3.621917 2.346136 2.648048 3.586686 28 C 7.574849 4.073367 1.342717 4.033841 4.586429 29 C 7.798161 3.615651 2.348522 4.944302 5.058929 30 C 6.863514 2.344520 3.606829 4.793038 4.637321 31 C 5.543804 1.354143 4.062137 3.677474 3.626826 32 H 8.053053 6.876814 6.619313 4.733884 3.122421 33 H 6.741895 3.354756 4.852973 4.236816 2.134843 34 H 4.181190 4.770744 5.748196 0.973760 3.183639 35 H 2.831894 2.246963 6.200328 3.357537 4.126191 36 H 2.453792 7.148887 10.638364 6.086185 6.859435 37 H 4.418925 8.628418 11.412563 6.622081 7.290726 38 H 6.772906 10.727115 12.768302 8.038036 8.804855 39 H 7.120560 9.733215 9.916283 5.859249 7.478669 40 H 4.917203 7.348773 8.096183 3.682587 5.626340 41 H 6.584179 4.512205 2.586958 2.259941 3.711544 42 H 8.830685 4.506544 2.587023 5.986981 6.021168 43 H 7.284455 2.556014 4.507961 5.759129 5.368621 44 H 4.099413 2.295440 6.129123 3.358713 2.079730 45 H 3.528926 3.834580 6.740002 2.710512 2.046094 46 H 4.207808 4.674333 5.550687 2.576374 5.129765 47 H 3.481399 4.403172 6.597180 3.915381 5.940057 48 H 4.618337 3.532667 4.883507 3.300195 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259546 0.000000 8 N 4.464719 6.428678 0.000000 9 N 9.207765 11.315629 7.629616 0.000000 10 C 1.319421 1.359553 5.750860 10.006825 0.000000 11 C 2.202126 1.319630 5.653481 11.360828 2.087869 12 C 2.432792 3.601823 3.346453 10.005905 3.472368 13 C 3.282606 4.360231 2.972069 10.022123 4.254813 14 C 4.611718 5.855510 2.478428 10.051283 5.708338 15 C 5.705199 6.848988 3.166109 10.353217 6.717513 16 C 4.736547 6.420766 1.301190 8.886269 5.995719 17 C 6.081414 8.065508 2.308010 7.753434 7.398782 18 C 5.284384 7.388173 1.381192 6.860738 6.590737 19 C 8.279907 10.440643 6.489054 1.157718 9.161361 20 C 5.670766 7.897857 2.466489 5.386493 6.901287 21 C 6.584508 8.831961 3.731376 4.830817 7.779383 22 C 7.306505 9.560850 4.876782 3.507954 8.398366 23 C 7.221336 9.439932 5.083079 2.596146 8.218916 24 C 6.397038 8.570021 4.250934 3.509538 7.389305 25 C 5.566194 7.756558 2.869544 4.833135 6.686037 26 C 3.978681 4.260550 4.437485 11.381265 4.575075 27 C 4.322948 4.305410 5.222546 11.599593 4.647584 28 C 5.389953 4.840274 6.571122 12.929723 5.466846 29 C 6.083106 5.309302 7.227444 13.990058 6.150509 30 C 5.843914 5.268996 6.685738 13.817497 6.095134 31 C 4.859043 4.763386 5.349147 12.575029 5.355963 32 H 2.099207 2.151594 6.380493 9.735667 1.080589 33 H 3.230347 2.149850 6.130039 12.292412 3.149120 34 H 3.184542 4.939171 1.996279 8.188126 4.300800 35 H 5.108034 6.107509 3.321350 10.945041 6.144376 36 H 6.957310 8.965134 3.350488 7.704954 8.263831 37 H 6.952170 9.151497 4.067915 5.637019 8.172988 38 H 8.139202 10.377374 5.836364 3.485728 9.203281 39 H 6.652188 8.716474 4.893917 3.488758 7.522142 40 H 5.146840 7.227909 2.520396 5.649501 6.236740 41 H 4.117543 4.374766 4.992359 10.825824 4.447751 42 H 7.020222 6.016801 8.302767 15.001195 6.959624 43 H 6.640589 5.952145 7.431853 14.707583 6.870583 44 H 3.261990 3.974656 4.036333 10.907581 4.128460 45 H 2.514259 4.194641 2.729268 9.137414 3.750340 46 H 5.575815 6.859403 2.970302 9.616418 6.573431 47 H 6.619103 7.851089 3.465976 10.531835 7.694379 48 H 6.029985 6.829792 4.171023 11.311910 6.892302 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756164 2.548379 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534564 0.000000 16 C 5.433263 2.956445 2.519249 1.506547 2.483371 17 C 7.214493 4.762004 4.812067 3.914129 4.678558 18 C 6.674045 4.354091 4.270817 3.670323 4.345714 19 C 10.400496 8.933155 8.942110 8.924771 9.257298 20 C 7.397383 5.332071 5.290027 4.937468 5.477225 21 C 8.384923 6.363231 6.525753 6.143769 6.767208 22 C 9.270137 7.443619 7.596296 7.343458 7.881433 23 C 9.271420 7.635713 7.632735 7.538687 7.920498 24 C 8.389176 6.804417 6.612784 6.601532 6.860797 25 C 7.406376 5.607218 5.355504 5.238505 5.550067 26 C 3.204740 2.505952 1.524019 2.531182 3.008090 27 C 3.581226 3.566358 2.536461 3.624466 3.678042 28 C 4.212671 4.696453 3.806790 4.770069 4.688063 29 C 4.522280 5.052052 4.347543 5.121792 5.142002 30 C 4.224744 4.366847 3.843048 4.414747 4.684279 31 C 3.570032 3.090483 2.553976 3.112022 3.646438 32 H 3.131144 4.457896 5.180796 6.613887 7.562446 33 H 1.081539 2.859104 3.531502 4.813187 5.838039 34 H 4.318466 2.635004 1.931289 2.521938 3.087164 35 H 4.885347 2.765284 2.165575 1.093144 2.160361 36 H 8.138235 5.719127 5.870144 4.950114 5.679509 37 H 8.620147 6.508256 6.806806 6.303673 7.044457 38 H 10.108602 8.302747 8.556047 8.275100 8.863078 39 H 8.643993 7.270282 6.963176 7.082455 7.203638 40 H 6.853499 5.127525 4.644032 4.613843 4.771972 41 H 3.884483 3.816379 2.738216 3.875896 3.821543 42 H 5.345788 6.096887 5.430438 6.173878 6.111702 43 H 4.883257 5.043549 4.687997 5.084985 5.401478 44 H 2.742169 1.091383 2.188267 2.814217 4.237454 45 H 3.313245 1.091540 2.178846 2.763498 4.186624 46 H 5.991922 4.195686 2.767951 2.164034 1.091870 47 H 6.786330 4.711889 3.502371 2.170384 1.092123 48 H 5.787558 4.240168 2.810767 2.172935 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609429 5.703028 0.000000 20 C 3.595594 2.535450 1.474347 4.228777 0.000000 21 C 4.715892 3.025209 2.502090 3.721551 1.400788 22 C 5.972969 4.402924 3.774321 2.455156 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155196 3.758072 2.486972 3.723078 1.400146 26 C 3.861146 6.236692 5.761377 10.327926 6.781747 27 C 4.888406 7.255710 6.591164 10.609828 7.425901 28 C 6.138535 8.540385 7.941088 11.958258 8.807417 29 C 6.574916 8.973697 8.563277 12.979126 9.578878 30 C 5.853509 8.176286 7.947074 12.757355 9.094501 31 C 4.505104 6.810746 6.585071 11.495745 7.753086 32 H 6.788934 8.019817 7.120579 8.983483 7.223202 33 H 5.690463 7.598473 7.197695 11.301030 8.072312 34 H 2.504681 4.260988 3.244873 7.134555 3.842403 35 H 2.120530 4.257474 4.328008 9.804902 5.703334 36 H 3.489345 1.079789 2.209215 6.600765 2.935604 37 H 4.817786 2.736320 2.724472 4.588993 2.160332 38 H 6.862289 5.069994 4.650050 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405573 40 H 3.774804 4.025591 2.684695 4.598869 2.150007 41 H 4.927422 7.185821 6.345009 9.879723 6.994630 42 H 7.640293 10.040527 9.641593 14.004913 10.652590 43 H 6.486265 8.714666 8.629122 13.629430 9.850480 44 H 3.346439 5.072562 4.942840 9.818229 6.063549 45 H 2.568054 3.920137 3.501867 8.053023 4.426039 46 H 2.756482 4.792952 4.176466 8.557187 5.071408 47 H 2.695906 4.495548 4.397021 9.427618 5.582296 48 H 3.437557 5.712113 5.400469 10.232206 6.522813 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090371 9.055525 7.963831 6.747989 27 C 8.745399 9.665193 9.434390 8.229434 7.135667 28 C 10.127239 11.051311 10.803424 9.580448 8.506763 29 C 10.857425 11.880524 11.761680 10.597281 9.443589 30 C 10.304819 11.424988 11.467207 10.398925 9.160050 31 C 8.941148 10.082200 10.179483 9.159737 7.891874 32 H 8.018154 8.471304 8.183277 7.399717 6.885494 33 H 9.083751 10.056181 10.119586 9.224186 8.159504 34 H 5.164899 6.049794 5.881152 4.765430 3.585574 35 H 6.797228 8.069099 8.395333 7.546509 6.170296 36 H 2.925420 4.245398 5.260433 5.277682 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396816 3.875195 3.392714 2.145908 1.083809 41 H 8.335565 9.140746 8.776166 7.516124 6.523511 42 H 11.936919 12.950528 12.805810 11.622179 10.488539 43 H 11.010287 12.182481 12.310670 11.291782 10.020968 44 H 7.008315 8.169252 8.490639 7.734506 6.499912 45 H 5.359750 6.452220 6.740461 6.028823 4.845809 46 H 6.428554 7.414065 7.283398 6.127389 4.895904 47 H 6.782576 7.935652 8.076656 7.110049 5.797915 48 H 7.827489 8.928391 8.918407 7.807375 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544910 5.476033 6.264501 7.038940 7.092945 33 H 3.034795 3.512299 3.880252 3.869223 3.431270 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020845 4.968501 5.019573 4.063756 36 H 7.287589 8.329538 9.607638 10.007338 9.163356 37 H 8.326107 9.169411 10.532892 11.146674 10.470427 38 H 10.063553 10.683267 12.069436 12.867067 12.364918 39 H 8.202682 8.286494 9.589962 10.701460 10.643117 40 H 5.939785 6.211894 7.563686 8.552703 8.362262 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166819 1.083626 44 H 2.741304 3.983145 4.909247 4.960312 4.027800 45 H 3.456950 4.471115 5.687873 6.111810 5.415217 46 H 3.349238 3.698010 4.806149 5.522554 5.295044 47 H 4.008992 4.733381 5.660669 5.994463 5.439581 48 H 2.668673 3.179047 3.942080 4.286189 3.916996 31 32 33 34 35 31 C 0.000000 32 H 6.393476 0.000000 33 H 2.978145 4.163944 0.000000 34 H 4.435483 4.928663 4.897670 0.000000 35 H 2.794235 7.125437 4.732052 3.525409 0.000000 36 H 7.802138 8.839887 8.525069 5.301012 5.200433 37 H 9.088651 8.481742 9.249777 5.693079 6.803278 38 H 11.008782 9.237545 10.896744 7.073185 8.938336 39 H 9.476051 7.437555 9.508713 5.044909 8.090183 40 H 7.150027 6.496090 7.571637 2.796103 5.628846 41 H 3.371672 5.128919 4.093417 3.183355 4.515382 42 H 3.388311 7.799557 4.631037 6.936517 6.026704 43 H 2.134222 7.888135 3.953938 6.557564 4.531532 44 H 2.794360 5.163905 2.704162 3.625314 2.586063 45 H 4.097230 4.597401 3.802839 2.518756 3.093422 46 H 4.291455 7.307747 6.166823 2.638706 3.062679 47 H 4.444622 8.538655 6.761848 3.911808 2.516207 48 H 3.115895 7.775880 5.644763 3.736533 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750645 4.297058 4.959207 2.480371 0.000000 41 H 8.262571 8.872407 10.181835 7.468391 5.552246 42 H 11.069570 12.229786 13.941313 11.687595 9.578404 43 H 9.649604 11.089923 13.089010 11.590437 9.267713 44 H 5.959324 7.005675 8.971301 8.263969 6.072737 45 H 4.826660 5.466971 7.273206 6.602138 4.538011 46 H 5.805928 6.864307 8.441855 6.355412 4.010046 47 H 5.389025 6.971804 8.869955 7.526424 5.130886 48 H 6.710893 8.106942 9.920529 8.073327 5.681920 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476717 5.957387 4.500029 0.000000 45 H 4.551773 7.167042 6.063532 1.778651 0.000000 46 H 3.526531 6.486283 6.131774 4.755630 4.373538 47 H 4.898586 6.915768 6.024328 4.920827 4.846719 48 H 3.518237 5.189459 4.628728 4.444694 4.750112 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9454503594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000003 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2232 1109. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000035 -0.000003707 -0.000001954 2 9 -0.000000917 -0.000001607 -0.000000385 3 9 0.000001872 0.000003676 0.000001110 4 8 0.000000657 0.000000951 0.000000266 5 7 -0.000001829 0.000001394 0.000001375 6 7 -0.000002683 0.000001154 0.000002093 7 7 -0.000003188 0.000003248 0.000001902 8 7 0.000000681 -0.000001320 -0.000000595 9 7 0.000001340 0.000001275 0.000000455 10 6 -0.000004358 0.000002590 0.000002072 11 6 -0.000002654 0.000001449 0.000001776 12 6 -0.000001774 -0.000000726 0.000000346 13 6 -0.000000059 0.000000588 -0.000000259 14 6 0.000000299 -0.000001564 -0.000001039 15 6 0.000002683 -0.000000985 -0.000001196 16 6 0.000000342 -0.000001574 -0.000001153 17 6 0.000000135 -0.000003170 -0.000001739 18 6 0.000000509 -0.000002096 -0.000001020 19 6 0.000000985 0.000000601 -0.000000267 20 6 0.000000632 -0.000001328 -0.000000662 21 6 -0.000000139 -0.000001873 -0.000001159 22 6 0.000000512 -0.000001507 -0.000000478 23 6 0.000000591 0.000000270 -0.000000185 24 6 0.000001752 0.000000576 0.000000035 25 6 0.000001083 0.000000209 -0.000000370 26 6 0.000000013 0.000000587 0.000000427 27 6 0.000000764 0.000002116 0.000000541 28 6 0.000000692 0.000002506 0.000001317 29 6 0.000000311 0.000001573 0.000000646 30 6 -0.000000291 0.000000343 0.000000032 31 6 -0.000000356 -0.000000311 0.000000445 32 1 -0.000003594 0.000003588 0.000002749 33 1 -0.000003045 0.000001155 0.000001580 34 1 0.000000829 0.000000679 0.000000265 35 1 0.000000204 -0.000002234 -0.000001035 36 1 -0.000000076 -0.000004174 -0.000001935 37 1 -0.000000621 -0.000002993 -0.000001274 38 1 -0.000000303 -0.000001839 -0.000000840 39 1 0.000001990 0.000001842 0.000000253 40 1 0.000001697 0.000000669 -0.000000249 41 1 0.000001291 0.000002574 0.000000800 42 1 0.000000506 0.000002119 0.000000796 43 1 -0.000000672 -0.000000379 0.000000029 44 1 -0.000002175 -0.000001001 0.000000166 45 1 -0.000001825 -0.000000649 0.000000212 46 1 0.000002795 -0.000000218 -0.000001059 47 1 0.000002865 -0.000001910 -0.000001839 48 1 0.000002565 -0.000000567 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004358 RMS 0.000001595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000848 RMS 0.000000145 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 20 25 34 38 39 53 DE= 1.96D-11 DEPred=-2.63D-11 R=-7.45D-01 Trust test=-7.45D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00211 0.00294 0.00321 0.00469 Eigenvalues --- 0.00706 0.00936 0.01008 0.01213 0.01592 Eigenvalues --- 0.01720 0.01801 0.01860 0.02081 0.02095 Eigenvalues --- 0.02148 0.02153 0.02167 0.02182 0.02195 Eigenvalues --- 0.02204 0.02206 0.02213 0.02231 0.02239 Eigenvalues --- 0.02250 0.02265 0.02274 0.02329 0.02378 Eigenvalues --- 0.02478 0.02520 0.03169 0.03547 0.04534 Eigenvalues --- 0.04847 0.05103 0.05412 0.05545 0.05656 Eigenvalues --- 0.05834 0.05922 0.06548 0.06807 0.07144 Eigenvalues --- 0.07843 0.08215 0.08674 0.09534 0.12518 Eigenvalues --- 0.14338 0.15403 0.15713 0.15832 0.15944 Eigenvalues --- 0.15978 0.15992 0.16000 0.16001 0.16005 Eigenvalues --- 0.16007 0.16022 0.16163 0.16893 0.17315 Eigenvalues --- 0.18805 0.19134 0.20889 0.21771 0.22002 Eigenvalues --- 0.22525 0.22837 0.23131 0.23495 0.23720 Eigenvalues --- 0.24518 0.24636 0.24780 0.24902 0.24960 Eigenvalues --- 0.25186 0.25313 0.25715 0.26365 0.26515 Eigenvalues --- 0.28495 0.29338 0.29480 0.30360 0.30674 Eigenvalues --- 0.33087 0.33199 0.34075 0.34484 0.34544 Eigenvalues --- 0.34668 0.34710 0.34935 0.35346 0.35483 Eigenvalues --- 0.35487 0.35498 0.35536 0.35545 0.35584 Eigenvalues --- 0.35679 0.35750 0.36073 0.36125 0.37513 Eigenvalues --- 0.38339 0.39601 0.40161 0.42181 0.42497 Eigenvalues --- 0.43050 0.43614 0.44753 0.45825 0.46162 Eigenvalues --- 0.46543 0.46859 0.47088 0.47379 0.47721 Eigenvalues --- 0.48042 0.48587 0.50216 0.50501 0.52254 Eigenvalues --- 0.53218 0.53599 0.54113 0.56346 0.60130 Eigenvalues --- 0.65375 0.67871 1.29766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.72545089D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74291 0.25709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 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3.13985 D97 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 0.00000 -0.00000 0.00000 0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.798010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962878 7.941656 6.658585 2 9 0 -2.021692 10.798230 2.891793 3 9 0 2.340150 9.548764 -0.065747 4 8 0 1.107777 8.410795 4.429547 5 7 0 1.137132 11.162240 5.060788 6 7 0 2.176261 10.890391 5.875284 7 7 0 2.718762 12.534270 4.423074 8 7 0 -0.480998 7.355507 6.489417 9 7 0 3.709336 4.232368 12.048031 10 6 0 3.097590 11.737393 5.457415 11 6 0 1.479989 12.138109 4.199645 12 6 0 -0.086310 10.389853 5.134538 13 6 0 -0.045582 9.171301 4.177164 14 6 0 -1.328656 8.303230 4.361999 15 6 0 -1.298333 7.074211 3.443589 16 6 0 -1.460458 7.856819 5.794838 17 6 0 -2.194797 7.253647 8.031955 18 6 0 -0.875205 7.013564 7.768231 19 6 0 2.936699 4.705299 11.327142 20 6 0 0.108122 6.427772 8.697542 21 6 0 -0.141870 6.379974 10.075012 22 6 0 0.780140 5.813328 10.940733 23 6 0 1.975534 5.291993 10.432140 24 6 0 2.241577 5.342725 9.059777 25 6 0 1.310158 5.908445 8.201743 26 6 0 0.055293 9.666599 2.739411 27 6 0 1.169643 9.361769 1.958926 28 6 0 1.256980 9.855270 0.666159 29 6 0 0.273912 10.652400 0.102194 30 6 0 -0.842609 10.962915 0.872036 31 6 0 -0.929581 10.468187 2.162365 32 1 0 4.074043 11.786663 5.917615 33 1 0 0.802434 12.521196 3.448718 34 1 0 0.991277 7.990995 5.300412 35 1 0 -2.195761 8.921223 4.114654 36 1 0 -2.751492 7.047828 8.933992 37 1 0 -1.055130 6.803927 10.478660 38 1 0 0.585975 5.779362 12.006706 39 1 0 3.170541 4.938151 8.674157 40 1 0 1.505552 5.945719 7.136345 41 1 0 1.963367 8.748342 2.365241 42 1 0 0.385676 11.017552 -0.911550 43 1 0 -1.644740 11.582306 0.488390 44 1 0 -0.932462 11.037353 4.898135 45 1 0 -0.174713 10.048358 6.167508 46 1 0 -0.408005 6.477752 3.652716 47 1 0 -2.184034 6.456667 3.607614 48 1 0 -1.277973 7.380593 2.395323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820224 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664646 4.225886 4.798061 0.000000 5 N 5.452998 3.849054 5.507442 2.823079 0.000000 6 N 5.976567 5.150973 6.092838 3.062713 1.347996 7 N 7.640068 5.275468 5.404268 4.427004 2.188767 8 N 2.555761 5.212387 7.465884 2.807294 4.376133 9 N 9.344698 12.640883 13.299712 9.070207 10.171574 10 C 7.251185 5.802714 5.989084 4.010252 2.081227 11 C 6.587538 3.970834 5.063413 3.752901 1.345897 12 C 4.073208 2.990382 5.799837 2.416511 1.448734 13 C 4.022448 2.864279 4.882262 1.404387 2.478597 14 C 2.841781 2.977723 5.883573 2.439742 3.839578 15 C 3.722817 3.833542 5.628269 2.923685 5.025814 16 C 1.735085 4.170678 7.187055 2.960868 4.267565 17 C 1.717396 6.246223 9.560652 5.022282 5.933521 18 C 2.539891 6.278358 8.839511 4.126897 5.347079 19 C 8.189899 11.526690 12.394069 8.040676 9.175931 20 C 3.985000 7.572564 9.566492 4.811181 6.058054 21 C 4.697757 8.640218 10.910392 6.128387 7.046159 22 C 6.072624 9.873447 11.727307 7.017815 7.956888 23 C 6.756356 10.156441 11.333961 6.819901 8.000884 24 C 6.293370 9.272649 10.048665 5.669002 7.146920 25 C 4.977361 7.950270 9.091985 4.531244 6.123553 26 C 5.238769 2.370164 3.619858 2.354002 2.965824 27 C 6.417261 3.621917 2.346136 2.648046 3.586684 28 C 7.574845 4.073366 1.342718 4.033839 4.586426 29 C 7.798154 3.615651 2.348522 4.944301 5.058927 30 C 6.863504 2.344520 3.606829 4.793037 4.637321 31 C 5.543793 1.354142 4.062138 3.677472 3.626827 32 H 8.053034 6.876815 6.619304 4.733874 3.122419 33 H 6.741884 3.354768 4.852977 4.236822 2.134843 34 H 4.181196 4.770744 5.748196 0.973760 3.183628 35 H 2.831890 2.246964 6.200327 3.357537 4.126197 36 H 2.453792 7.148867 10.638365 6.086186 6.859409 37 H 4.418926 8.628398 11.412562 6.622081 7.290695 38 H 6.772908 10.727097 12.768306 8.038038 8.804824 39 H 7.120562 9.733219 9.916311 5.859263 7.478668 40 H 4.917203 7.348778 8.096209 3.682604 5.626345 41 H 6.584180 4.512206 2.586957 2.259941 3.711542 42 H 8.830678 4.506544 2.587024 5.986980 6.021167 43 H 7.284443 2.556015 4.507961 5.759128 5.368621 44 H 4.099403 2.295432 6.129112 3.358713 2.079729 45 H 3.528911 3.834573 6.740000 2.710516 2.046093 46 H 4.207806 4.674347 5.550715 2.576377 5.129770 47 H 3.481410 4.403172 6.597188 3.915381 5.940057 48 H 4.618343 3.532682 4.883507 3.300179 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464705 6.428671 0.000000 9 N 9.207735 11.315598 7.629619 0.000000 10 C 1.319421 1.359553 5.750847 10.006790 0.000000 11 C 2.202126 1.319630 5.653477 11.360804 2.087867 12 C 2.432791 3.601824 3.346450 10.005894 3.472367 13 C 3.282601 4.360233 2.972071 10.022126 4.254809 14 C 4.611712 5.855513 2.478429 10.051286 5.708333 15 C 5.705188 6.848992 3.166107 10.353223 6.717507 16 C 4.736535 6.420761 1.301190 8.886272 5.995707 17 C 6.081388 8.065485 2.308009 7.753436 7.398756 18 C 5.284362 7.388157 1.381191 6.860739 6.590715 19 C 8.279879 10.440615 6.489055 1.157718 9.161328 20 C 5.670742 7.897837 2.466489 5.386494 6.901262 21 C 6.584475 8.831929 3.731376 4.830817 7.779347 22 C 7.306471 9.560816 4.876782 3.507952 8.398328 23 C 7.221308 9.439907 5.083080 2.596147 8.218886 24 C 6.397020 8.570008 4.250936 3.509540 7.389286 25 C 5.566178 7.756550 2.869545 4.833137 6.686022 26 C 3.978678 4.260555 4.437488 11.381270 4.575074 27 C 4.322942 4.305411 5.222552 11.599605 4.647579 28 C 5.389947 4.840275 6.571127 12.929736 5.466842 29 C 6.083103 5.309307 7.227448 13.990067 6.150509 30 C 5.843913 5.269003 6.685740 13.817500 6.095135 31 C 4.859041 4.763393 5.349147 12.575029 5.355963 32 H 2.099207 2.151593 6.380477 9.735624 1.080589 33 H 3.230347 2.149849 6.130040 12.292393 3.149118 34 H 3.184519 4.939157 1.996289 8.188131 4.300779 35 H 5.108034 6.107517 3.321351 10.945044 6.144378 36 H 6.957280 8.965105 3.350486 7.704956 8.263799 37 H 6.952133 9.151459 4.067914 5.637018 8.172947 38 H 8.139163 10.377333 5.836364 3.485725 9.203236 39 H 6.652176 8.716469 4.893918 3.488761 7.522130 40 H 5.146835 7.227912 2.520397 5.649504 6.236736 41 H 4.117535 4.374763 4.992367 10.825841 4.447744 42 H 7.020219 6.016805 8.302771 15.001205 6.959624 43 H 6.640589 5.952153 7.431853 14.707583 6.870586 44 H 3.261990 3.974655 4.036333 10.907571 4.128459 45 H 2.514258 4.194640 2.729264 9.137402 3.750338 46 H 5.575807 6.859412 2.970296 9.616421 6.573428 47 H 6.619095 7.851092 3.465983 10.531854 7.694374 48 H 6.029970 6.829791 4.171019 11.311911 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336139 1.550191 0.000000 14 C 4.756169 2.548379 1.560126 0.000000 15 C 5.825268 3.914306 2.550550 1.534563 0.000000 16 C 5.433260 2.956440 2.519248 1.506547 2.483371 17 C 7.214473 4.761987 4.812061 3.914128 4.678562 18 C 6.674032 4.354081 4.270816 3.670323 4.345716 19 C 10.400475 8.933145 8.942111 8.924773 9.257302 20 C 7.397367 5.332061 5.290028 4.937469 5.477227 21 C 8.384896 6.363215 6.525749 6.143769 6.767211 22 C 9.270109 7.443603 7.596294 7.343458 7.881437 23 C 9.271400 7.635703 7.632736 7.538689 7.920502 24 C 8.389168 6.804414 6.612790 6.601535 6.860799 25 C 7.406372 5.607217 5.355511 5.238508 5.550069 26 C 3.204747 2.505949 1.524018 2.531182 3.008096 27 C 3.581229 3.566355 2.536460 3.624468 3.678050 28 C 4.212672 4.696447 3.806788 4.770071 4.688073 29 C 4.522285 5.052047 4.347541 5.121793 5.142014 30 C 4.224751 4.366842 3.843046 4.414749 4.684291 31 C 3.570039 3.090478 2.553974 3.112023 3.646448 32 H 3.131142 4.457894 5.180791 6.613880 7.562435 33 H 1.081539 2.859105 3.531510 4.813198 5.838056 34 H 4.318458 2.634999 1.931290 2.521943 3.087166 35 H 4.885357 2.765288 2.165575 1.093144 2.160361 36 H 8.138209 5.719106 5.870137 4.950113 5.679516 37 H 8.620113 6.508234 6.806798 6.303671 7.044461 38 H 10.108567 8.302727 8.556042 8.275099 8.863082 39 H 8.643993 7.270284 6.963185 7.082460 7.203640 40 H 6.853506 5.127531 4.644044 4.613847 4.771971 41 H 3.884483 3.816378 2.738217 3.875898 3.821548 42 H 5.345791 6.096881 5.430436 6.173880 6.111715 43 H 4.883263 5.043544 4.687996 5.084987 5.401492 44 H 2.742166 1.091383 2.188266 2.814221 4.237459 45 H 3.313243 1.091540 2.178847 2.763498 4.186622 46 H 5.991936 4.195690 2.767960 2.164036 1.091870 47 H 6.786336 4.711889 3.502371 2.170383 1.092123 48 H 5.787563 4.240165 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737794 6.609432 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715892 3.025210 2.502090 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420963 23 C 6.315769 5.196213 4.264613 1.438429 2.790350 24 C 5.539454 4.938567 3.764853 2.455698 2.420779 25 C 4.155197 3.758071 2.486972 3.723079 1.400146 26 C 3.861145 6.236687 5.761376 10.327929 6.781749 27 C 4.888408 7.255709 6.591168 10.609838 7.425908 28 C 6.138536 8.540383 7.941091 11.958269 8.807424 29 C 6.574916 8.973692 8.563278 12.979133 9.578882 30 C 5.853507 8.176277 7.947071 12.757357 9.094501 31 C 4.505101 6.810736 6.585067 11.495744 7.753084 32 H 6.788921 8.019789 7.120555 8.983443 7.223173 33 H 5.690464 7.598456 7.197685 11.301013 8.072301 34 H 2.504688 4.260994 3.244882 7.134560 3.842411 35 H 2.120529 4.257470 4.328008 9.804904 5.703335 36 H 3.489344 1.079789 2.209214 6.600767 2.935603 37 H 4.817785 2.736321 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185083 5.878843 4.636389 2.673430 3.405573 40 H 3.774806 4.025590 2.684693 4.598870 2.150006 41 H 4.927426 7.185825 6.345017 9.879738 6.994641 42 H 7.640294 10.040523 9.641594 14.004922 10.652594 43 H 6.486263 8.714655 8.629117 13.629429 9.850478 44 H 3.346439 5.072548 4.942834 9.818220 6.063542 45 H 2.568047 3.920116 3.501854 8.053012 4.426027 46 H 2.756478 4.792950 4.176462 8.557187 5.071405 47 H 2.695912 4.495563 4.397034 9.427636 5.582310 48 H 3.437556 5.712118 5.400469 10.232206 6.522812 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416580 2.791422 2.407781 1.387012 0.000000 26 C 8.040636 9.090368 9.055528 7.963840 6.747998 27 C 8.745400 9.665196 9.434400 8.229450 7.135682 28 C 10.127239 11.051314 10.803435 9.580465 8.506779 29 C 10.857422 11.880523 11.761687 10.597294 9.443602 30 C 10.304812 11.424982 11.467208 10.398934 9.160059 31 C 8.941139 10.082193 10.179482 9.159743 7.891880 32 H 8.018114 8.471261 8.183240 7.399693 6.885474 33 H 9.083727 10.056157 10.119571 9.224183 8.159504 34 H 5.164903 6.049797 5.881158 4.765439 3.585586 35 H 6.797226 8.069099 8.395334 7.546512 6.170299 36 H 2.925420 4.245400 5.260435 5.277682 4.281516 37 H 1.084764 2.136121 3.387186 3.875128 3.403061 38 H 2.149868 1.084044 2.155843 3.408234 3.875416 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335572 9.140755 8.776181 7.516144 6.523530 42 H 11.936917 12.950528 12.805818 11.622194 10.488553 43 H 11.010277 12.182472 12.310669 11.291789 10.020975 44 H 7.008300 8.169238 8.490631 7.734505 6.499913 45 H 5.359731 6.452202 6.740450 6.028819 4.845806 46 H 6.428552 7.414064 7.283397 6.127387 4.895901 47 H 6.782593 7.935670 8.076672 7.110062 5.797927 48 H 7.827489 8.928392 8.918407 7.807373 6.525347 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544908 5.476026 6.264496 7.038940 7.092946 33 H 3.034809 3.512308 3.880259 3.869233 3.431282 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741190 4.020844 4.968499 5.019571 4.063754 36 H 7.287581 8.329536 9.607635 10.007331 9.163344 37 H 8.326098 9.169408 10.532887 11.146665 10.470414 38 H 10.063548 10.683267 12.069436 12.867063 12.364908 39 H 8.202695 8.286514 9.589985 10.701479 10.643131 40 H 5.939800 6.211916 7.563708 8.552722 8.362277 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909236 4.960301 4.027789 45 H 3.456948 4.471114 5.687870 6.111805 5.415211 46 H 3.349256 3.698034 4.806175 5.522581 5.295068 47 H 4.008993 4.733386 5.660674 5.994468 5.439584 48 H 2.668673 3.179044 3.942083 4.286200 3.917011 31 32 33 34 35 31 C 0.000000 32 H 6.393476 0.000000 33 H 2.978159 4.163942 0.000000 34 H 4.435483 4.928638 4.897668 0.000000 35 H 2.794234 7.125437 4.732066 3.525415 0.000000 36 H 7.802125 8.839854 8.525045 5.301018 5.200429 37 H 9.088637 8.481698 9.249746 5.693081 6.803275 38 H 11.008771 9.237495 10.896712 7.073187 8.938335 39 H 9.476061 7.437537 9.508718 5.044919 8.090187 40 H 7.150039 6.496081 7.571648 2.796119 5.628850 41 H 3.371672 5.128908 4.093424 3.183356 4.515382 42 H 3.388312 7.799556 4.631045 6.936517 6.026702 43 H 2.134222 7.888138 3.953950 6.557564 4.531531 44 H 2.794351 5.163904 2.704157 3.625313 2.586072 45 H 4.097225 4.597399 3.802836 2.518756 3.093424 46 H 4.291475 7.307739 6.166847 2.638711 3.062680 47 H 4.444625 8.538647 6.761861 3.911819 2.516201 48 H 3.115908 7.775864 5.644779 3.736525 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291957 4.959198 4.300407 0.000000 40 H 4.750643 4.297056 4.959205 2.480373 0.000000 41 H 8.262574 8.872408 10.181841 7.468416 5.552271 42 H 11.069563 12.229777 13.941309 11.687616 9.578424 43 H 9.649590 11.089907 13.088997 11.590449 9.267726 44 H 5.959306 7.005655 8.971282 8.263973 6.072745 45 H 4.826635 5.466946 7.273185 6.602138 4.538015 46 H 5.805928 6.864304 8.441854 6.355410 4.010041 47 H 5.389044 6.971821 8.869975 7.526436 5.130893 48 H 6.710900 8.106943 9.920530 8.073323 5.681915 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957375 4.500018 0.000000 45 H 4.551775 7.167038 6.063526 1.778652 0.000000 46 H 3.526553 6.486311 6.131798 4.755637 4.373538 47 H 4.898592 6.915773 6.024331 4.920829 4.846718 48 H 3.518227 5.189471 4.628748 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461359062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000014 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3163. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000020 -0.000003540 -0.000001500 2 9 -0.000001165 -0.000001559 -0.000000393 3 9 0.000001404 0.000003793 0.000001420 4 8 0.000000501 0.000001169 0.000000488 5 7 -0.000002447 0.000000604 0.000001328 6 7 -0.000002672 0.000001943 0.000001714 7 7 -0.000003702 0.000002709 0.000002450 8 7 0.000001050 -0.000001089 -0.000000861 9 7 0.000001307 0.000001098 0.000000228 10 6 -0.000003096 0.000002628 0.000002327 11 6 -0.000002778 0.000001720 0.000001303 12 6 -0.000001668 0.000000174 0.000000611 13 6 0.000000388 -0.000000414 0.000000186 14 6 0.000000472 -0.000001412 -0.000000883 15 6 0.000002340 -0.000000990 -0.000001388 16 6 0.000000495 -0.000001956 -0.000000943 17 6 -0.000000102 -0.000003534 -0.000001519 18 6 0.000000325 -0.000001653 -0.000001319 19 6 0.000000802 0.000000994 -0.000000062 20 6 0.000000406 -0.000001219 -0.000000788 21 6 -0.000000118 -0.000001880 -0.000000505 22 6 -0.000000265 -0.000001212 -0.000000513 23 6 0.000001119 -0.000000109 -0.000000260 24 6 0.000001565 0.000000824 -0.000000444 25 6 0.000001695 -0.000000077 -0.000000529 26 6 0.000000197 0.000000797 0.000000293 27 6 0.000000753 0.000001957 0.000000705 28 6 0.000001322 0.000002383 0.000000418 29 6 0.000000150 0.000001709 0.000000865 30 6 -0.000000305 0.000000308 0.000000204 31 6 -0.000000285 -0.000000213 -0.000000270 32 1 -0.000003503 0.000003574 0.000002843 33 1 -0.000003120 0.000001052 0.000001482 34 1 0.000000619 0.000000709 0.000000053 35 1 0.000000247 -0.000002202 -0.000001059 36 1 -0.000000211 -0.000004293 -0.000001916 37 1 -0.000000640 -0.000003055 -0.000001183 38 1 -0.000000439 -0.000001858 -0.000000719 39 1 0.000002132 0.000001816 0.000000111 40 1 0.000001837 0.000000654 -0.000000255 41 1 0.000001231 0.000002587 0.000000876 42 1 0.000000531 0.000002070 0.000000780 43 1 -0.000000704 -0.000000407 0.000000054 44 1 -0.000002232 -0.000001203 0.000000356 45 1 -0.000001975 -0.000000766 0.000000203 46 1 0.000002941 -0.000000162 -0.000000962 47 1 0.000003051 -0.000001842 -0.000001838 48 1 0.000002567 -0.000000627 -0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004293 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000129 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 20 54 DE= 4.14D-11 DEPred=-1.80D-11 R=-2.30D+00 Trust test=-2.30D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00013 0.00169 0.00276 0.00325 0.00592 Eigenvalues --- 0.00771 0.00972 0.01006 0.01256 0.01667 Eigenvalues --- 0.01748 0.01825 0.01944 0.02086 0.02107 Eigenvalues --- 0.02150 0.02152 0.02179 0.02193 0.02204 Eigenvalues --- 0.02207 0.02213 0.02219 0.02233 0.02240 Eigenvalues --- 0.02257 0.02268 0.02274 0.02325 0.02388 Eigenvalues --- 0.02492 0.02634 0.03268 0.03475 0.04628 Eigenvalues --- 0.04900 0.05176 0.05478 0.05549 0.05682 Eigenvalues --- 0.05826 0.06140 0.06574 0.06890 0.07409 Eigenvalues --- 0.08175 0.08429 0.08778 0.09692 0.12368 Eigenvalues --- 0.14575 0.15470 0.15750 0.15947 0.15977 Eigenvalues --- 0.15988 0.15999 0.16001 0.16004 0.16007 Eigenvalues --- 0.16019 0.16063 0.16377 0.17021 0.17512 Eigenvalues --- 0.18805 0.19358 0.21070 0.21982 0.22138 Eigenvalues --- 0.22827 0.22949 0.23182 0.23665 0.24300 Eigenvalues --- 0.24567 0.24773 0.24797 0.24907 0.25001 Eigenvalues --- 0.25121 0.25468 0.25873 0.26289 0.28397 Eigenvalues --- 0.28679 0.29551 0.29740 0.30641 0.31876 Eigenvalues --- 0.33264 0.33681 0.34205 0.34534 0.34618 Eigenvalues --- 0.34713 0.34809 0.35114 0.35396 0.35477 Eigenvalues --- 0.35494 0.35525 0.35553 0.35558 0.35652 Eigenvalues --- 0.35668 0.35743 0.36111 0.36216 0.37649 Eigenvalues --- 0.38193 0.40239 0.40641 0.42165 0.42574 Eigenvalues --- 0.43362 0.43710 0.45825 0.46087 0.46642 Eigenvalues --- 0.46874 0.47098 0.47305 0.47660 0.47994 Eigenvalues --- 0.48468 0.50084 0.50282 0.52064 0.52649 Eigenvalues --- 0.53522 0.54052 0.55230 0.57600 0.60445 Eigenvalues --- 0.65204 0.68370 1.30534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.66586487D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50254 0.49746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64710 0.00000 0.00000 -0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 0.00000 1.93152 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 -0.00000 0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A43 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 -0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10540 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -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 0.000081 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.595831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962874 7.941673 6.658595 2 9 0 -2.021698 10.798225 2.891782 3 9 0 2.340152 9.548752 -0.065745 4 8 0 1.107776 8.410810 4.429556 5 7 0 1.137128 11.162252 5.060786 6 7 0 2.176243 10.890419 5.875304 7 7 0 2.718773 12.534263 4.423067 8 7 0 -0.480996 7.355518 6.489424 9 7 0 3.709333 4.232334 12.048014 10 6 0 3.097581 11.737408 5.457431 11 6 0 1.480003 12.138100 4.199626 12 6 0 -0.086317 10.389869 5.134533 13 6 0 -0.045583 9.171311 4.177166 14 6 0 -1.328656 8.303237 4.362005 15 6 0 -1.298328 7.074215 3.443600 16 6 0 -1.460456 7.856831 5.794846 17 6 0 -2.194793 7.253660 8.031964 18 6 0 -0.875202 7.013574 7.768238 19 6 0 2.936698 4.705274 11.327130 20 6 0 0.108124 6.427774 8.697544 21 6 0 -0.141872 6.379957 10.075013 22 6 0 0.780136 5.813301 10.940730 23 6 0 1.975534 5.291978 10.432133 24 6 0 2.241582 5.342730 9.059772 25 6 0 1.310164 5.908458 8.201743 26 6 0 0.055291 9.666600 2.739410 27 6 0 1.169643 9.361768 1.958928 28 6 0 1.256980 9.855260 0.666158 29 6 0 0.273910 10.652383 0.102186 30 6 0 -0.842613 10.962900 0.872025 31 6 0 -0.929585 10.468180 2.162357 32 1 0 4.074027 11.786685 5.917646 33 1 0 0.802461 12.521172 3.448678 34 1 0 0.991274 7.991010 5.300420 35 1 0 -2.195762 8.921226 4.114658 36 1 0 -2.751488 7.047840 8.934002 37 1 0 -1.055136 6.803900 10.478664 38 1 0 0.585967 5.779319 12.006701 39 1 0 3.170549 4.938165 8.674150 40 1 0 1.505562 5.945748 7.136345 41 1 0 1.963369 8.748346 2.365249 42 1 0 0.385673 11.017528 -0.911561 43 1 0 -1.644746 11.582285 0.488374 44 1 0 -0.932466 11.037369 4.898119 45 1 0 -0.174727 10.048382 6.167504 46 1 0 -0.407999 6.477759 3.652730 47 1 0 -2.184028 6.456669 3.607627 48 1 0 -1.277968 7.380592 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820227 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452994 3.849062 5.507447 2.823074 0.000000 6 N 5.976552 5.150982 6.092865 3.062722 1.347996 7 N 7.640064 5.275484 5.404264 4.426987 2.188767 8 N 2.555761 5.212391 7.465881 2.807293 4.376135 9 N 9.344697 12.640895 13.299704 9.070207 10.171596 10 C 7.251173 5.802727 5.989106 4.010250 2.081227 11 C 6.587540 3.970848 5.063395 3.752881 1.345897 12 C 4.073207 2.990383 5.799838 2.416511 1.448735 13 C 4.022448 2.864279 4.882263 1.404387 2.478596 14 C 2.841781 2.977722 5.883573 2.439741 3.839577 15 C 3.722820 3.833539 5.628265 2.923685 5.025812 16 C 1.735085 4.170681 7.187054 2.960866 4.267563 17 C 1.717396 6.246229 9.560651 5.022280 5.933523 18 C 2.539891 6.278365 8.839509 4.126895 5.347083 19 C 8.189898 11.526702 12.394061 8.040676 9.175952 20 C 3.985000 7.572573 9.566488 4.811180 6.058064 21 C 4.697757 8.640235 10.910394 6.128391 7.046181 22 C 6.072624 9.873465 11.727307 7.017819 7.956913 23 C 6.756355 10.156452 11.333955 6.819901 8.000901 24 C 6.293370 9.272652 10.048651 5.668996 7.146925 25 C 4.977360 7.950271 9.091973 4.531238 6.123553 26 C 5.238770 2.370164 3.619858 2.354003 2.965827 27 C 6.417261 3.621917 2.346136 2.648047 3.586687 28 C 7.574845 4.073366 1.342718 4.033840 4.586430 29 C 7.798155 3.615651 2.348522 4.944302 5.058935 30 C 6.863506 2.344520 3.606829 4.793037 4.637330 31 C 5.543795 1.354142 4.062138 3.677473 3.626834 32 H 8.053018 6.876829 6.619338 4.733877 3.122419 33 H 6.741894 3.354782 4.852932 4.236793 2.134843 34 H 4.181191 4.770744 5.748196 0.973760 3.183626 35 H 2.831890 2.246965 6.200329 3.357537 4.126199 36 H 2.453792 7.148874 10.638364 6.086184 6.859411 37 H 4.418927 8.628421 11.412570 6.622088 7.290724 38 H 6.772908 10.727120 12.768310 8.038044 8.804856 39 H 7.120561 9.733217 9.916291 5.859254 7.478667 40 H 4.917202 7.348770 8.096190 3.682590 5.626332 41 H 6.584179 4.512206 2.586957 2.259941 3.711541 42 H 8.830680 4.506544 2.587024 5.986981 6.021175 43 H 7.284446 2.556015 4.507961 5.759128 5.368631 44 H 4.099411 2.295432 6.129108 3.358713 2.079730 45 H 3.528903 3.834570 6.740003 2.710520 2.046093 46 H 4.207809 4.674344 5.550710 2.576377 5.129767 47 H 3.481414 4.403169 6.597184 3.915381 5.940056 48 H 4.618346 3.532677 4.883504 3.300180 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464705 6.428666 0.000000 9 N 9.207758 11.315611 7.629617 0.000000 10 C 1.319421 1.359553 5.750842 10.006805 0.000000 11 C 2.202126 1.319630 5.653476 11.360821 2.087867 12 C 2.432791 3.601824 3.346459 10.005919 3.472367 13 C 3.282608 4.360227 2.972074 10.022133 4.254811 14 C 4.611714 5.855510 2.478428 10.051284 5.708333 15 C 5.705194 6.848984 3.166102 10.353207 6.717507 16 C 4.736529 6.420756 1.301190 8.886270 5.995701 17 C 6.081378 8.065484 2.308009 7.753436 7.398746 18 C 5.284358 7.388155 1.381191 6.860739 6.590709 19 C 8.279898 10.440625 6.489054 1.157718 9.161340 20 C 5.670745 7.897838 2.466489 5.386494 6.901260 21 C 6.584488 8.831946 3.731378 4.830817 7.779358 22 C 7.306489 9.560835 4.876783 3.507953 8.398343 23 C 7.221324 9.439914 5.083079 2.596146 8.218894 24 C 6.397027 8.569999 4.250933 3.509540 7.389282 25 C 5.566178 7.756537 2.869542 4.833137 6.686012 26 C 3.978693 4.260555 4.437489 11.381273 4.575086 27 C 4.322964 4.305404 5.222551 11.599602 4.647594 28 C 5.389972 4.840275 6.571125 12.929732 5.466863 29 C 6.083126 5.309316 7.227448 13.990067 6.150533 30 C 5.843932 5.269017 6.685741 13.817505 6.095157 31 C 4.859056 4.763404 5.349150 12.575037 5.355979 32 H 2.099207 2.151593 6.380471 9.735638 1.080589 33 H 3.230348 2.149850 6.130039 12.292409 3.149119 34 H 3.184527 4.939145 1.996286 8.188133 4.300777 35 H 5.108036 6.107521 3.321352 10.945045 6.144380 36 H 6.957268 8.965106 3.350487 7.704957 8.263788 37 H 6.952148 9.151486 4.067918 5.637019 8.172964 38 H 8.139186 10.377362 5.836366 3.485726 9.203258 39 H 6.652180 8.716450 4.893914 3.488760 7.522121 40 H 5.146825 7.227883 2.520391 5.649503 6.236714 41 H 4.117558 4.374748 4.992365 10.825835 4.447755 42 H 7.020244 6.016817 8.302770 15.001205 6.959650 43 H 6.640607 5.952173 7.431855 14.707591 6.870609 44 H 3.261987 3.974659 4.036348 10.907603 4.128458 45 H 2.514253 4.194640 2.729277 9.137436 3.750335 46 H 5.575814 6.859399 2.970289 9.616400 6.573427 47 H 6.619098 7.851086 3.465977 10.531833 7.694373 48 H 6.029979 6.829785 4.171015 11.311894 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336129 1.550191 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825258 3.914305 2.550549 1.534563 0.000000 16 C 5.433258 2.956443 2.519248 1.506547 2.483371 17 C 7.214478 4.761994 4.812063 3.914128 4.678560 18 C 6.674036 4.354091 4.270819 3.670323 4.345711 19 C 10.400490 8.933168 8.942118 8.924771 9.257287 20 C 7.397374 5.332077 5.290032 4.937468 5.477218 21 C 8.384920 6.363241 6.525759 6.143771 6.767202 22 C 9.270134 7.443631 7.596304 7.343460 7.881425 23 C 9.271413 7.635725 7.632742 7.538687 7.920488 24 C 8.389164 6.804426 6.612790 6.601531 6.860786 25 C 7.406364 5.607225 5.355509 5.238503 5.550057 26 C 3.204738 2.505950 1.524018 2.531183 3.008094 27 C 3.581211 3.566355 2.536460 3.624468 3.678047 28 C 4.212659 4.696448 3.806788 4.770071 4.688069 29 C 4.522281 5.052048 4.347541 5.121793 5.142010 30 C 4.224756 4.366843 3.843046 4.414749 4.684287 31 C 3.570043 3.090479 2.553974 3.112023 3.646444 32 H 3.131142 4.457894 5.180796 6.613881 7.562439 33 H 1.081540 2.859106 3.531493 4.813191 5.838038 34 H 4.318444 2.635003 1.931291 2.521940 3.087162 35 H 4.885361 2.765288 2.165576 1.093144 2.160361 36 H 8.138217 5.719113 5.870139 4.950113 5.679514 37 H 8.620147 6.508265 6.806813 6.303676 7.044454 38 H 10.108602 8.302761 8.556055 8.275102 8.863071 39 H 8.643979 7.270291 6.963181 7.082453 7.203625 40 H 6.853481 5.127528 4.644034 4.613839 4.771960 41 H 3.884459 3.816378 2.738217 3.875898 3.821547 42 H 5.345789 6.096882 5.430436 6.173880 6.111710 43 H 4.883275 5.043546 4.687996 5.084987 5.401488 44 H 2.742172 1.091383 2.188266 2.814225 4.237461 45 H 3.313246 1.091540 2.178848 2.763496 4.186622 46 H 5.991920 4.195690 2.767959 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787552 4.240164 2.810760 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228778 0.000000 21 C 4.715894 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539451 4.938568 3.764853 2.455698 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761378 10.327933 6.781751 27 C 4.888407 7.255709 6.591167 10.609836 7.425907 28 C 6.138535 8.540383 7.941090 11.958266 8.807422 29 C 6.574916 8.973694 8.563279 12.979134 9.578882 30 C 5.853508 8.176281 7.947074 12.757362 9.094504 31 C 4.505102 6.810739 6.585071 11.495751 7.753089 32 H 6.788913 8.019773 7.120544 8.983453 7.223168 33 H 5.690464 7.598469 7.197693 11.301028 8.072310 34 H 2.504684 4.260990 3.244878 7.134562 3.842409 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489345 1.079789 2.209215 6.600768 2.935604 37 H 4.817789 2.736319 2.724472 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405573 40 H 3.774801 4.025592 2.684693 4.598870 2.150006 41 H 4.927425 7.185823 6.345014 9.879733 6.994637 42 H 7.640294 10.040524 9.641595 14.004921 10.652594 43 H 6.486264 8.714660 8.629122 13.629437 9.850483 44 H 3.346448 5.072564 4.942852 9.818250 6.063565 45 H 2.568048 3.920121 3.501867 8.053043 4.426049 46 H 2.756477 4.792947 4.176455 8.557167 5.071393 47 H 2.695912 4.495560 4.397027 9.427616 5.582298 48 H 3.437556 5.712117 5.400465 10.232191 6.522804 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040645 9.090377 9.055531 7.963836 6.747993 27 C 8.745405 9.665200 9.434398 8.229441 7.135673 28 C 10.127244 11.051318 10.803432 9.580455 8.506768 29 C 10.857430 11.880531 11.761687 10.597287 9.443594 30 C 10.304824 11.424994 11.467213 10.398930 9.160054 31 C 8.941152 10.082206 10.179488 9.159741 7.891876 32 H 8.018119 8.471270 8.183245 7.399687 6.885462 33 H 9.083755 10.056186 10.119585 9.224178 8.159496 34 H 5.164906 6.049801 5.881158 4.765436 3.585580 35 H 6.797231 8.069103 8.395335 7.546509 6.170296 36 H 2.925418 4.245399 5.260436 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335573 9.140755 8.776176 7.516133 6.523519 42 H 11.936925 12.950535 12.805818 11.622185 10.488545 43 H 11.010291 12.182486 12.310676 11.291787 10.020971 44 H 7.008335 8.169274 8.490659 7.734523 6.499926 45 H 5.359762 6.452237 6.740479 6.028840 4.845822 46 H 6.428539 7.414048 7.283379 6.127370 4.895886 47 H 6.782578 7.935653 8.076654 7.110046 5.797914 48 H 7.827482 8.928381 8.918393 7.807359 6.525335 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544924 5.476049 6.264526 7.038971 7.092972 33 H 3.034783 3.512266 3.880218 3.869206 3.431271 34 H 3.200381 3.616125 5.002241 5.883805 5.639676 35 H 2.741192 4.020846 4.968501 5.019574 4.063756 36 H 7.287584 8.329537 9.607635 10.007334 9.163348 37 H 8.326112 9.169418 10.532898 11.146680 10.470432 38 H 10.063561 10.683275 12.069444 12.867075 12.364924 39 H 8.202686 8.286500 9.589968 10.701465 10.643121 40 H 5.939787 6.211899 7.563690 8.552706 8.362263 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405269 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741295 3.983133 4.909231 4.960296 4.027785 45 H 3.456949 4.471116 5.687872 6.111806 5.415211 46 H 3.349253 3.698030 4.806171 5.522576 5.295063 47 H 4.008991 4.733383 5.660671 5.994464 5.439580 48 H 2.668670 3.179042 3.942079 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393495 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928639 4.897649 0.000000 35 H 2.794235 7.125439 4.732070 3.525413 0.000000 36 H 7.802129 8.839836 8.525062 5.301014 5.200430 37 H 9.088656 8.481707 9.249787 5.693086 6.803284 38 H 11.008788 9.237511 10.896752 7.073193 8.938341 39 H 9.476054 7.437527 9.508700 5.044913 8.090181 40 H 7.150027 6.496060 7.571621 2.796106 5.628842 41 H 3.371672 5.128929 4.093378 3.183356 4.515384 42 H 3.388312 7.799591 4.631020 6.936517 6.026704 43 H 2.134223 7.888165 3.953952 6.557564 4.531533 44 H 2.794347 5.163902 2.704168 3.625317 2.586076 45 H 4.097224 4.597395 3.802841 2.518764 3.093419 46 H 4.291471 7.307742 6.166822 2.638707 3.062680 47 H 4.444621 8.538648 6.761848 3.911814 2.516200 48 H 3.115902 7.775873 5.644757 3.736522 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291961 4.959199 4.300407 0.000000 40 H 4.750647 4.297056 4.959206 2.480372 0.000000 41 H 8.262573 8.872415 10.181845 7.468399 5.552252 42 H 11.069566 12.229791 13.941321 11.687601 9.578407 43 H 9.649596 11.089928 13.089017 11.590441 9.267714 44 H 5.959322 7.005697 8.971325 8.263984 6.072746 45 H 4.826640 5.466981 7.273223 6.602155 4.538021 46 H 5.805925 6.864293 8.441837 6.355392 4.010028 47 H 5.389041 6.971808 8.869956 7.526419 5.130883 48 H 6.710899 8.106939 9.920520 8.073307 5.681902 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476709 5.957371 4.500015 0.000000 45 H 4.551779 7.167039 6.063525 1.778652 0.000000 46 H 3.526550 6.486306 6.131793 4.755639 4.373540 47 H 4.898590 6.915768 6.024327 4.920833 4.846717 48 H 3.518227 5.189465 4.628741 4.444696 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458445322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000031 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000119 -0.000003618 -0.000001632 2 9 -0.000001165 -0.000001548 -0.000000352 3 9 0.000001358 0.000003813 0.000001456 4 8 0.000000532 0.000001314 0.000000377 5 7 -0.000002656 0.000000653 0.000001323 6 7 -0.000002592 0.000001576 0.000001475 7 7 -0.000003720 0.000002779 0.000002457 8 7 0.000001048 -0.000001176 -0.000000964 9 7 0.000001387 0.000001171 0.000000394 10 6 -0.000003042 0.000002835 0.000002265 11 6 -0.000002870 0.000001767 0.000001571 12 6 -0.000001473 0.000000266 0.000000405 13 6 0.000000181 -0.000000612 0.000000298 14 6 0.000000626 -0.000001096 -0.000000851 15 6 0.000002211 -0.000001154 -0.000001415 16 6 0.000000069 -0.000001845 -0.000001182 17 6 -0.000000063 -0.000003427 -0.000001633 18 6 0.000000307 -0.000001844 -0.000000958 19 6 0.000000580 0.000001007 -0.000000402 20 6 0.000000380 -0.000001195 -0.000000690 21 6 -0.000000076 -0.000001957 -0.000000626 22 6 -0.000000033 -0.000001192 -0.000000560 23 6 0.000001175 -0.000000111 -0.000000070 24 6 0.000001483 0.000000736 -0.000000317 25 6 0.000001725 -0.000000085 -0.000000460 26 6 0.000000235 0.000000677 0.000000173 27 6 0.000000609 0.000001970 0.000000762 28 6 0.000001416 0.000002391 0.000000385 29 6 0.000000180 0.000001655 0.000000897 30 6 -0.000000331 0.000000353 0.000000168 31 6 -0.000000248 -0.000000261 -0.000000197 32 1 -0.000003468 0.000003505 0.000002840 33 1 -0.000003082 0.000001134 0.000001629 34 1 0.000000644 0.000000723 0.000000109 35 1 0.000000331 -0.000002200 -0.000001027 36 1 -0.000000162 -0.000004224 -0.000001927 37 1 -0.000000593 -0.000002993 -0.000001204 38 1 -0.000000372 -0.000001792 -0.000000762 39 1 0.000002085 0.000001789 0.000000160 40 1 0.000001787 0.000000598 -0.000000286 41 1 0.000001232 0.000002569 0.000000888 42 1 0.000000578 0.000002110 0.000000772 43 1 -0.000000710 -0.000000369 0.000000089 44 1 -0.000002239 -0.000001244 0.000000416 45 1 -0.000001972 -0.000000790 0.000000180 46 1 0.000002956 -0.000000172 -0.000000975 47 1 0.000003059 -0.000001866 -0.000001852 48 1 0.000002575 -0.000000620 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001589 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 0.000000116 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 20 38 55 DE= -2.27D-11 DEPred=-1.60D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00034 0.00171 0.00273 0.00385 0.00407 Eigenvalues --- 0.00703 0.00908 0.01050 0.01334 0.01642 Eigenvalues --- 0.01744 0.01835 0.01909 0.02081 0.02098 Eigenvalues --- 0.02150 0.02152 0.02175 0.02193 0.02197 Eigenvalues --- 0.02205 0.02206 0.02213 0.02232 0.02237 Eigenvalues --- 0.02257 0.02266 0.02274 0.02322 0.02373 Eigenvalues --- 0.02484 0.02686 0.03401 0.03605 0.04613 Eigenvalues --- 0.04877 0.05098 0.05512 0.05573 0.05672 Eigenvalues --- 0.05868 0.05909 0.06496 0.06863 0.07090 Eigenvalues --- 0.07988 0.08251 0.08637 0.09678 0.12706 Eigenvalues --- 0.13847 0.15478 0.15687 0.15944 0.15984 Eigenvalues --- 0.15987 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16022 0.16086 0.16168 0.17135 0.17215 Eigenvalues --- 0.18965 0.20198 0.20802 0.21953 0.22022 Eigenvalues --- 0.22580 0.22789 0.23125 0.23681 0.23821 Eigenvalues --- 0.24518 0.24740 0.24781 0.24932 0.24988 Eigenvalues --- 0.25121 0.25413 0.25677 0.26400 0.27169 Eigenvalues --- 0.28159 0.29148 0.29560 0.30285 0.30677 Eigenvalues --- 0.31922 0.33307 0.34116 0.34530 0.34618 Eigenvalues --- 0.34707 0.34736 0.35009 0.35369 0.35473 Eigenvalues --- 0.35492 0.35498 0.35533 0.35545 0.35599 Eigenvalues --- 0.35669 0.35742 0.36035 0.36087 0.37094 Eigenvalues --- 0.38220 0.40018 0.40457 0.42289 0.42540 Eigenvalues --- 0.43165 0.43587 0.45821 0.45948 0.46575 Eigenvalues --- 0.46656 0.46956 0.47275 0.47563 0.47782 Eigenvalues --- 0.48048 0.49281 0.50047 0.50662 0.51715 Eigenvalues --- 0.53231 0.53624 0.54231 0.56387 0.59825 Eigenvalues --- 0.64513 0.66433 1.30103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.91256303D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55181 0.44819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 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 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.274245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962874 7.941667 6.658593 2 9 0 -2.021693 10.798227 2.891788 3 9 0 2.340152 9.548751 -0.065745 4 8 0 1.107781 8.410807 4.429558 5 7 0 1.137129 11.162256 5.060782 6 7 0 2.176258 10.890420 5.875282 7 7 0 2.718755 12.534284 4.423055 8 7 0 -0.480995 7.355515 6.489424 9 7 0 3.709326 4.232331 12.048021 10 6 0 3.097584 11.737419 5.457404 11 6 0 1.479984 12.138116 4.199627 12 6 0 -0.086310 10.389865 5.134538 13 6 0 -0.045579 9.171309 4.177169 14 6 0 -1.328653 8.303236 4.362006 15 6 0 -1.298325 7.074216 3.443597 16 6 0 -1.460455 7.856828 5.794846 17 6 0 -2.194795 7.253651 8.031960 18 6 0 -0.875203 7.013569 7.768237 19 6 0 2.936691 4.705271 11.327136 20 6 0 0.108122 6.427771 8.697545 21 6 0 -0.141871 6.379964 10.075016 22 6 0 0.780135 5.813310 10.940734 23 6 0 1.975529 5.291976 10.432138 24 6 0 2.241574 5.342716 9.059775 25 6 0 1.310158 5.908444 8.201744 26 6 0 0.055296 9.666601 2.739414 27 6 0 1.169646 9.361768 1.958930 28 6 0 1.256982 9.855260 0.666160 29 6 0 0.273912 10.652384 0.102190 30 6 0 -0.842609 10.962902 0.872031 31 6 0 -0.929580 10.468182 2.162362 32 1 0 4.074037 11.786696 5.917605 33 1 0 0.802429 12.521192 3.448695 34 1 0 0.991279 7.991006 5.300421 35 1 0 -2.195758 8.921227 4.114659 36 1 0 -2.751491 7.047827 8.933997 37 1 0 -1.055131 6.803917 10.478665 38 1 0 0.585969 5.779337 12.006706 39 1 0 3.170538 4.938143 8.674154 40 1 0 1.505554 5.945725 7.136346 41 1 0 1.963371 8.748344 2.365250 42 1 0 0.385675 11.017529 -0.911557 43 1 0 -1.644742 11.582289 0.488381 44 1 0 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6.246227 9.560651 5.022283 5.933533 18 C 2.539891 6.278362 8.839509 4.126897 5.347092 19 C 8.189897 11.526698 12.394066 8.040678 9.175962 20 C 3.985000 7.572570 9.566490 4.811182 6.058073 21 C 4.697756 8.640227 10.910392 6.128388 7.046183 22 C 6.072623 9.873458 11.727307 7.017817 7.956916 23 C 6.756355 10.156449 11.333959 6.819902 8.000911 24 C 6.293369 9.272653 10.048659 5.669002 7.146943 25 C 4.977360 7.950273 9.091980 4.531244 6.123571 26 C 5.238770 2.370164 3.619858 2.354003 2.965822 27 C 6.417261 3.621917 2.346136 2.648047 3.586684 28 C 7.574845 4.073366 1.342717 4.033840 4.586426 29 C 7.798153 3.615651 2.348522 4.944302 5.058928 30 C 6.863504 2.344520 3.606829 4.793038 4.637320 31 C 5.543794 1.354142 4.062138 3.677473 3.626825 32 H 8.053038 6.876813 6.619307 4.733876 3.122419 33 H 6.741884 3.354761 4.852967 4.236814 2.134843 34 H 4.181194 4.770744 5.748197 0.973760 3.183634 35 H 2.831891 2.246962 6.200326 3.357537 4.126196 36 H 2.453792 7.148873 10.638364 6.086186 6.859423 37 H 4.418926 8.628410 11.412565 6.622083 7.290719 38 H 6.772907 10.727110 12.768308 8.038041 8.804854 39 H 7.120561 9.733221 9.916303 5.859263 7.478689 40 H 4.917202 7.348777 8.096201 3.682602 5.626358 41 H 6.584179 4.512205 2.586957 2.259941 3.711542 42 H 8.830678 4.506544 2.587024 5.986981 6.021167 43 H 7.284443 2.556015 4.507961 5.759128 5.368621 44 H 4.099401 2.295436 6.129119 3.358713 2.079730 45 H 3.528914 3.834576 6.740001 2.710514 2.046094 46 H 4.207811 4.674341 5.550702 2.576376 5.129768 47 H 3.481413 4.403170 6.597180 3.915381 5.940057 48 H 4.618344 3.532675 4.883502 3.300184 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464719 6.428680 0.000000 9 N 9.207777 11.315642 7.629618 0.000000 10 C 1.319421 1.359553 5.750859 10.006838 0.000000 11 C 2.202126 1.319630 5.653484 11.360840 2.087867 12 C 2.432790 3.601824 3.346457 10.005914 3.472366 13 C 3.282603 4.360229 2.972073 10.022131 4.254808 14 C 4.611715 5.855510 2.478428 10.051285 5.708334 15 C 5.705193 6.848986 3.166105 10.353211 6.717507 16 C 4.736542 6.420763 1.301190 8.886271 5.995713 17 C 6.081402 8.065498 2.308009 7.753435 7.398770 18 C 5.284379 7.388171 1.381192 6.860739 6.590732 19 C 8.279918 10.440655 6.489054 1.157718 9.161372 20 C 5.670767 7.897859 2.466489 5.386493 6.901287 21 C 6.584504 8.831959 3.731377 4.830817 7.779378 22 C 7.306505 9.560851 4.876782 3.507953 8.398365 23 C 7.221344 9.439941 5.083080 2.596146 8.218925 24 C 6.397052 8.570036 4.250935 3.509539 7.389320 25 C 5.566205 7.756571 2.869544 4.833136 6.686048 26 C 3.978678 4.260548 4.437488 11.381274 4.575071 27 C 4.322945 4.305404 5.222551 11.599605 4.647578 28 C 5.389951 4.840269 6.571125 12.929736 5.466842 29 C 6.083105 5.309301 7.227447 13.990069 6.150508 30 C 5.843914 5.268997 6.685740 13.817505 6.095133 31 C 4.859041 4.763387 5.349148 12.575036 5.355961 32 H 2.099207 2.151594 6.380491 9.735679 1.080589 33 H 3.230348 2.149850 6.130043 12.292423 3.149119 34 H 3.184531 4.939162 1.996288 8.188133 4.300788 35 H 5.108036 6.107514 3.321351 10.945044 6.144377 36 H 6.957296 8.965121 3.350487 7.704955 8.263816 37 H 6.952159 9.151489 4.067916 5.637019 8.172977 38 H 8.139198 10.377372 5.836364 3.485726 9.203277 39 H 6.652209 8.716496 4.893917 3.488759 7.522164 40 H 5.146857 7.227926 2.520395 5.649502 6.236756 41 H 4.117540 4.374758 4.992365 10.825839 4.447744 42 H 7.020222 6.016800 8.302769 15.001207 6.959623 43 H 6.640589 5.952148 7.431853 14.707590 6.870584 44 H 3.261989 3.974657 4.036337 10.907591 4.128459 45 H 2.514256 4.194640 2.729273 9.137424 3.750337 46 H 5.575812 6.859405 2.970294 9.616408 6.573428 47 H 6.619099 7.851088 3.465977 10.531834 7.694374 48 H 6.029975 6.829785 4.171018 11.311901 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433262 2.956443 2.519248 1.506547 2.483372 17 C 7.214484 4.761996 4.812064 3.914128 4.678561 18 C 6.674044 4.354090 4.270818 3.670323 4.345713 19 C 10.400507 8.933164 8.942117 8.924772 9.257292 20 C 7.397386 5.332074 5.290031 4.937468 5.477221 21 C 8.384922 6.363231 6.525754 6.143770 6.767206 22 C 9.270139 7.443621 7.596300 7.343459 7.881430 23 C 9.271429 7.635720 7.632741 7.538688 7.920493 24 C 8.389190 6.804428 6.612793 6.601533 6.860790 25 C 7.406389 5.607228 5.355512 5.238506 5.550061 26 C 3.204738 2.505950 1.524018 2.531182 3.008093 27 C 3.581221 3.566357 2.536460 3.624467 3.678045 28 C 4.212666 4.696450 3.806789 4.770069 4.688065 29 C 4.522278 5.052050 4.347541 5.121791 5.142006 30 C 4.224745 4.366845 3.843046 4.414746 4.684283 31 C 3.570032 3.090480 2.553974 3.112022 3.646442 32 H 3.131142 4.457894 5.180791 6.613882 7.562437 33 H 1.081539 2.859105 3.531502 4.813190 5.838043 34 H 4.318460 2.635003 1.931290 2.521942 3.087165 35 H 4.885353 2.765288 2.165576 1.093144 2.160361 36 H 8.138223 5.719116 5.870140 4.950113 5.679514 37 H 8.620140 6.508251 6.806805 6.303673 7.044458 38 H 10.108601 8.302748 8.556049 8.275100 8.863076 39 H 8.644014 7.270297 6.963187 7.082456 7.203629 40 H 6.853516 5.127538 4.644043 4.613843 4.771962 41 H 3.884476 3.816379 2.738217 3.875897 3.821545 42 H 5.345786 6.096884 5.430436 6.173878 6.111705 43 H 4.883258 5.043547 4.687996 5.084985 5.401484 44 H 2.742169 1.091383 2.188267 2.814220 4.237458 45 H 3.313245 1.091540 2.178847 2.763501 4.186625 46 H 5.991926 4.195690 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774321 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539453 4.938567 3.764853 2.455697 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236689 5.761377 10.327933 6.781751 27 C 4.888407 7.255709 6.591168 10.609839 7.425908 28 C 6.138535 8.540383 7.941090 11.958270 8.807424 29 C 6.574914 8.973693 8.563278 12.979136 9.578882 30 C 5.853507 8.176280 7.947072 12.757362 9.094503 31 C 4.505101 6.810739 6.585069 11.495750 7.753087 32 H 6.788927 8.019804 7.120573 8.983494 7.223201 33 H 5.690462 7.598465 7.197694 11.301041 8.072315 34 H 2.504686 4.260993 3.244881 7.134562 3.842411 35 H 2.120529 4.257471 4.328009 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600766 2.935604 37 H 4.817787 2.736322 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405573 40 H 3.774804 4.025590 2.684693 4.598869 2.150006 41 H 4.927425 7.185824 6.345015 9.879737 6.994639 42 H 7.640292 10.040523 9.641594 14.004924 10.652594 43 H 6.486262 8.714658 8.629119 13.629436 9.850481 44 H 3.346439 5.072553 4.942840 9.818238 6.063552 45 H 2.568053 3.920128 3.501866 8.053032 4.426042 46 H 2.756480 4.792950 4.176460 8.557175 5.071400 47 H 2.695910 4.495558 4.397027 9.427617 5.582298 48 H 3.437557 5.712116 5.400467 10.232197 6.522808 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040641 9.090374 9.055531 7.963841 6.747998 27 C 8.745403 9.665199 9.434400 8.229447 7.135679 28 C 10.127242 11.051317 10.803435 9.580462 8.506775 29 C 10.857426 11.880528 11.761688 10.597292 9.443599 30 C 10.304818 11.424989 11.467212 10.398934 9.160058 31 C 8.941146 10.082201 10.179487 9.159744 7.891880 32 H 8.018148 8.471302 8.183284 7.399732 6.885504 33 H 9.083749 10.056184 10.119595 9.224200 8.159516 34 H 5.164904 6.049799 5.881159 4.765440 3.585586 35 H 6.797229 8.069101 8.395334 7.546511 6.170298 36 H 2.925420 4.245399 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335572 9.140755 8.776179 7.516140 6.523526 42 H 11.936921 12.950532 12.805819 11.622191 10.488550 43 H 11.010285 12.182481 12.310675 11.291790 10.020974 44 H 7.008315 8.169254 8.490646 7.734517 6.499922 45 H 5.359750 6.452222 6.740468 6.028835 4.845820 46 H 6.428547 7.414057 7.283387 6.127377 4.895892 47 H 6.782582 7.935656 8.076656 7.110045 5.797912 48 H 7.827486 8.928386 8.918399 7.807365 6.525340 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544906 5.476027 6.264497 7.038939 7.092945 33 H 3.034795 3.512294 3.880247 3.869221 3.431271 34 H 3.200381 3.616126 5.002241 5.883805 5.639676 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287584 8.329537 9.607635 10.007333 9.163347 37 H 8.326105 9.169412 10.532892 11.146672 10.470422 38 H 10.063555 10.683271 12.069440 12.867069 12.364917 39 H 8.202694 8.286510 9.589979 10.701475 10.643129 40 H 5.939796 6.211910 7.563700 8.552715 8.362272 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983141 4.909242 4.960307 4.027795 45 H 3.456949 4.471114 5.687872 6.111808 5.415214 46 H 3.349249 3.698024 4.806163 5.522568 5.295057 47 H 4.008991 4.733381 5.660668 5.994460 5.439578 48 H 2.668671 3.179042 3.942077 4.286190 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393474 0.000000 33 H 2.978147 4.163942 0.000000 34 H 4.435483 4.928649 4.897666 0.000000 35 H 2.794233 7.125437 4.732059 3.525414 0.000000 36 H 7.802129 8.839872 8.525058 5.301017 5.200431 37 H 9.088646 8.481729 9.249770 5.693082 6.803279 38 H 11.008781 9.237539 10.896743 7.073190 8.938338 39 H 9.476061 7.437578 9.508733 5.044920 8.090184 40 H 7.150036 6.496106 7.571653 2.796118 5.628847 41 H 3.371672 5.128910 4.093412 3.183356 4.515382 42 H 3.388311 7.799556 4.631034 6.936517 6.026700 43 H 2.134222 7.888136 3.953941 6.557564 4.531529 44 H 2.794356 5.163903 2.704162 3.625314 2.586071 45 H 4.097227 4.597398 3.802838 2.518757 3.093427 46 H 4.291466 7.307741 6.166831 2.638709 3.062679 47 H 4.444621 8.538649 6.761849 3.911815 2.516202 48 H 3.115900 7.775866 5.644763 3.736527 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750643 4.297057 4.959206 2.480372 0.000000 41 H 8.262574 8.872410 10.181843 7.468411 5.552264 42 H 11.069565 12.229783 13.941316 11.687611 9.578417 43 H 9.649594 11.089917 13.089008 11.590448 9.267722 44 H 5.959313 7.005670 8.971301 8.263984 6.072750 45 H 4.826649 5.466965 7.273206 6.602153 4.538025 46 H 5.805928 6.864302 8.441847 6.355398 4.010032 47 H 5.389037 6.971812 8.869960 7.526418 5.130879 48 H 6.710898 8.106941 9.920525 8.073314 5.681908 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476716 5.957383 4.500024 0.000000 45 H 4.551775 7.167040 6.063530 1.778651 0.000000 46 H 3.526544 6.486298 6.131787 4.755635 4.373539 47 H 4.898588 6.915765 6.024325 4.920829 4.846721 48 H 3.518228 5.189460 4.628736 4.444696 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455924708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000010 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2582 451. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000003792 -0.000001759 2 9 -0.000001096 -0.000001509 -0.000000392 3 9 0.000001578 0.000003778 0.000001288 4 8 0.000000604 0.000001077 0.000000405 5 7 -0.000002517 0.000000774 0.000001302 6 7 -0.000002553 0.000001804 0.000001610 7 7 -0.000003347 0.000002596 0.000002322 8 7 0.000000805 -0.000001234 -0.000000783 9 7 0.000001224 0.000001271 0.000000254 10 6 -0.000003223 0.000002868 0.000002406 11 6 -0.000003051 0.000001636 0.000001723 12 6 -0.000001636 -0.000000248 0.000000352 13 6 -0.000000046 -0.000000046 0.000000111 14 6 0.000000674 -0.000001251 -0.000000902 15 6 0.000002373 -0.000001038 -0.000001257 16 6 0.000000570 -0.000001799 -0.000000955 17 6 0.000000050 -0.000003206 -0.000001523 18 6 0.000000419 -0.000001944 -0.000001294 19 6 0.000000992 0.000000739 -0.000000059 20 6 0.000000493 -0.000001280 -0.000000734 21 6 -0.000000070 -0.000001923 -0.000000819 22 6 0.000000059 -0.000001314 -0.000000599 23 6 0.000000908 0.000000040 -0.000000214 24 6 0.000001516 0.000000771 -0.000000234 25 6 0.000001444 0.000000030 -0.000000437 26 6 0.000000148 0.000000606 0.000000209 27 6 0.000000767 0.000001963 0.000000695 28 6 0.000000993 0.000002452 0.000000815 29 6 0.000000326 0.000001669 0.000000706 30 6 -0.000000282 0.000000297 0.000000195 31 6 -0.000000344 -0.000000255 -0.000000024 32 1 -0.000003499 0.000003590 0.000002814 33 1 -0.000003074 0.000001131 0.000001480 34 1 0.000000619 0.000000729 0.000000090 35 1 0.000000232 -0.000002148 -0.000001051 36 1 -0.000000145 -0.000004180 -0.000001904 37 1 -0.000000647 -0.000003000 -0.000001209 38 1 -0.000000367 -0.000001845 -0.000000751 39 1 0.000002098 0.000001818 0.000000179 40 1 0.000001793 0.000000655 -0.000000253 41 1 0.000001243 0.000002605 0.000000852 42 1 0.000000521 0.000002093 0.000000812 43 1 -0.000000716 -0.000000385 0.000000050 44 1 -0.000002258 -0.000001122 0.000000224 45 1 -0.000001934 -0.000000768 0.000000234 46 1 0.000002910 -0.000000171 -0.000000995 47 1 0.000002971 -0.000001902 -0.000001848 48 1 0.000002582 -0.000000634 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004180 RMS 0.000001582 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 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 38 56 DE= 3.50D-11 DEPred=-2.27D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00149 0.00225 0.00339 0.00483 Eigenvalues --- 0.00670 0.00998 0.01178 0.01363 0.01638 Eigenvalues --- 0.01708 0.01818 0.01892 0.02063 0.02099 Eigenvalues --- 0.02150 0.02155 0.02177 0.02188 0.02193 Eigenvalues --- 0.02204 0.02206 0.02214 0.02232 0.02234 Eigenvalues --- 0.02260 0.02265 0.02275 0.02316 0.02405 Eigenvalues --- 0.02458 0.02522 0.03399 0.03751 0.04602 Eigenvalues --- 0.04838 0.05096 0.05324 0.05490 0.05657 Eigenvalues --- 0.05843 0.06084 0.06326 0.06881 0.07664 Eigenvalues --- 0.07967 0.08259 0.08688 0.09341 0.12602 Eigenvalues --- 0.14051 0.15366 0.15737 0.15920 0.15984 Eigenvalues --- 0.15988 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16010 0.16023 0.16229 0.16934 0.17352 Eigenvalues --- 0.18700 0.19531 0.20508 0.21966 0.22027 Eigenvalues --- 0.22713 0.22914 0.23166 0.23548 0.23729 Eigenvalues --- 0.24090 0.24660 0.24799 0.24950 0.24980 Eigenvalues --- 0.25170 0.25431 0.25784 0.26343 0.26628 Eigenvalues --- 0.27783 0.29186 0.29291 0.29796 0.30701 Eigenvalues --- 0.32733 0.33203 0.34298 0.34520 0.34615 Eigenvalues --- 0.34718 0.34789 0.35024 0.35352 0.35475 Eigenvalues --- 0.35486 0.35496 0.35543 0.35576 0.35587 Eigenvalues --- 0.35689 0.35759 0.36007 0.36088 0.37831 Eigenvalues --- 0.38578 0.40188 0.40918 0.42385 0.42544 Eigenvalues --- 0.43183 0.43688 0.44900 0.45827 0.46339 Eigenvalues --- 0.46635 0.46855 0.47114 0.47450 0.47882 Eigenvalues --- 0.48043 0.48435 0.50112 0.51252 0.52788 Eigenvalues --- 0.53407 0.53966 0.55093 0.56345 0.59805 Eigenvalues --- 0.64695 0.66871 1.29997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.95123796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68885 0.31115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 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0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 -0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.323630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941671 6.658592 2 9 0 -2.021695 10.798225 2.891786 3 9 0 2.340154 9.548757 -0.065744 4 8 0 1.107777 8.410802 4.429554 5 7 0 1.137128 11.162246 5.060789 6 7 0 2.176252 10.890404 5.875293 7 7 0 2.718761 12.534272 4.423075 8 7 0 -0.480998 7.355509 6.489418 9 7 0 3.709336 4.232349 12.048017 10 6 0 3.097583 11.737403 5.457423 11 6 0 1.479990 12.138109 4.199640 12 6 0 -0.086314 10.389859 5.134538 13 6 0 -0.045582 9.171304 4.177166 14 6 0 -1.328657 8.303232 4.362001 15 6 0 -1.298329 7.074212 3.443593 16 6 0 -1.460458 7.856824 5.794841 17 6 0 -2.194794 7.253659 8.031961 18 6 0 -0.875204 7.013570 7.768234 19 6 0 2.936699 4.705286 11.327132 20 6 0 0.108122 6.427774 8.697542 21 6 0 -0.141868 6.379971 10.075013 22 6 0 0.780140 5.813320 10.940731 23 6 0 1.975534 5.291985 10.432134 24 6 0 2.241576 5.342722 9.059770 25 6 0 1.310158 5.908446 8.201740 26 6 0 0.055293 9.666599 2.739411 27 6 0 1.169645 9.361767 1.958929 28 6 0 1.256983 9.855264 0.666160 29 6 0 0.273914 10.652390 0.102191 30 6 0 -0.842608 10.962906 0.872031 31 6 0 -0.929581 10.468182 2.162361 32 1 0 4.074033 11.786676 5.917629 33 1 0 0.802439 12.521190 3.448706 34 1 0 0.991273 7.991000 5.300417 35 1 0 -2.195762 8.921223 4.114654 36 1 0 -2.751487 7.047844 8.934001 37 1 0 -1.055128 6.803924 10.478663 38 1 0 0.585976 5.779350 12.006703 39 1 0 3.170540 4.938148 8.674149 40 1 0 1.505552 5.945724 7.136341 41 1 0 1.963369 8.748343 2.365248 42 1 0 0.385679 11.017539 -0.911554 43 1 0 -1.644741 11.582294 0.488381 44 1 0 -0.932467 11.037358 4.898131 45 1 0 -0.174721 10.048367 6.167507 46 1 0 -0.407999 6.477756 3.652721 47 1 0 -2.184028 6.456665 3.607619 48 1 0 -1.277970 7.380592 2.395327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452990 3.849058 5.507445 2.823077 0.000000 6 N 5.976555 5.150978 6.092848 3.062716 1.347996 7 N 7.640059 5.275474 5.404270 4.426999 2.188767 8 N 2.555761 5.212389 7.465881 2.807291 4.376135 9 N 9.344697 12.640886 13.299701 9.070201 10.171582 10 C 7.251175 5.802720 5.989094 4.010252 2.081228 11 C 6.587532 3.970840 5.063410 3.752895 1.345897 12 C 4.073201 2.990384 5.799839 2.416510 1.448734 13 C 4.022446 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883573 2.439742 3.839578 15 C 3.722824 3.833539 5.628266 2.923685 5.025813 16 C 1.735085 4.170679 7.187054 2.960866 4.267564 17 C 1.717396 6.246224 9.560651 5.022278 5.933516 18 C 2.539891 6.278360 8.839508 4.126893 5.347078 19 C 8.189898 11.526693 12.394059 8.040671 9.175939 20 C 3.985000 7.572567 9.566487 4.811177 6.058057 21 C 4.697756 8.640224 10.910388 6.128383 7.046164 22 C 6.072623 9.873453 11.727302 7.017811 7.956894 23 C 6.756355 10.156445 11.333953 6.819896 8.000890 24 C 6.293370 9.272650 10.048654 5.668996 7.146924 25 C 4.977360 7.950270 9.091976 4.531239 6.123555 26 C 5.238768 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648047 3.586686 28 C 7.574845 4.073366 1.342717 4.033841 4.586429 29 C 7.798154 3.615651 2.348522 4.944302 5.058931 30 C 6.863504 2.344520 3.606829 4.793038 4.637325 31 C 5.543793 1.354142 4.062138 3.677473 3.626830 32 H 8.053022 6.876821 6.619318 4.733875 3.122420 33 H 6.741880 3.354773 4.852967 4.236813 2.134843 34 H 4.181191 4.770744 5.748197 0.973760 3.183629 35 H 2.831891 2.246963 6.200327 3.357537 4.126198 36 H 2.453792 7.148868 10.638363 6.086182 6.859402 37 H 4.418925 8.628406 11.412561 6.622078 7.290700 38 H 6.772907 10.727105 12.768302 8.038035 8.804832 39 H 7.120561 9.733218 9.916298 5.859257 7.478671 40 H 4.917203 7.348774 8.096199 3.682598 5.626345 41 H 6.584179 4.512205 2.586957 2.259941 3.711542 42 H 8.830679 4.506544 2.587024 5.986981 6.021171 43 H 7.284443 2.556014 4.507962 5.759128 5.368626 44 H 4.099396 2.295436 6.129114 3.358713 2.079730 45 H 3.528900 3.834574 6.740002 2.710516 2.046094 46 H 4.207814 4.674343 5.550709 2.576375 5.129768 47 H 3.481420 4.403171 6.597185 3.915381 5.940057 48 H 4.618349 3.532678 4.883506 3.300182 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464708 6.428672 0.000000 9 N 9.207745 11.315604 7.629617 0.000000 10 C 1.319421 1.359553 5.750848 10.006797 0.000000 11 C 2.202126 1.319630 5.653478 11.360811 2.087868 12 C 2.432791 3.601824 3.346454 10.005902 3.472367 13 C 3.282604 4.360231 2.972071 10.022124 4.254810 14 C 4.611713 5.855512 2.478428 10.051283 5.708334 15 C 5.705191 6.848989 3.166103 10.353212 6.717508 16 C 4.736533 6.420759 1.301190 8.886270 5.995706 17 C 6.081379 8.065479 2.308009 7.753435 7.398746 18 C 5.284359 7.388154 1.381191 6.860739 6.590711 19 C 8.279887 10.440619 6.489054 1.157718 9.161334 20 C 5.670743 7.897837 2.466489 5.386493 6.901261 21 C 6.584477 8.831932 3.731377 4.830817 7.779347 22 C 7.306475 9.560821 4.876782 3.507953 8.398331 23 C 7.221315 9.439910 5.083079 2.596146 8.218890 24 C 6.397026 8.570009 4.250934 3.509539 7.389289 25 C 5.566182 7.756548 2.869543 4.833136 6.686023 26 C 3.978683 4.260555 4.437487 11.381267 4.575079 27 C 4.322950 4.305411 5.222550 11.599598 4.647586 28 C 5.389957 4.840278 6.571125 12.929728 5.466851 29 C 6.083112 5.309312 7.227447 13.990061 6.150518 30 C 5.843920 5.269009 6.685739 13.817498 6.095144 31 C 4.859047 4.763398 5.349148 12.575029 5.355970 32 H 2.099207 2.151594 6.380478 9.735631 1.080589 33 H 3.230347 2.149850 6.130041 12.292399 3.149119 34 H 3.184525 4.939156 1.996285 8.188127 4.300782 35 H 5.108036 6.107519 3.321351 10.945042 6.144379 36 H 6.957268 8.965097 3.350487 7.704956 8.263787 37 H 6.952133 9.151463 4.067916 5.637019 8.172947 38 H 8.139168 10.377339 5.836365 3.485727 9.203240 39 H 6.652184 8.716469 4.893916 3.488759 7.522134 40 H 5.146838 7.227908 2.520394 5.649502 6.236736 41 H 4.117543 4.374761 4.992364 10.825831 4.447749 42 H 7.020228 6.016811 8.302769 15.001199 6.959634 43 H 6.640596 5.952161 7.431853 14.707583 6.870595 44 H 3.261989 3.974657 4.036338 10.907581 4.128459 45 H 2.514257 4.194640 2.729270 9.137414 3.750338 46 H 5.575809 6.859406 2.970291 9.616408 6.573427 47 H 6.619096 7.851090 3.465977 10.531839 7.694374 48 H 6.029975 6.829791 4.171016 11.311900 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756168 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956441 2.519247 1.506547 2.483372 17 C 7.214469 4.761984 4.812059 3.914128 4.678565 18 C 6.674031 4.354082 4.270814 3.670322 4.345714 19 C 10.400481 8.933152 8.942110 8.924770 9.257293 20 C 7.397369 5.332066 5.290027 4.937468 5.477223 21 C 8.384901 6.363221 6.525749 6.143769 6.767208 22 C 9.270116 7.443610 7.596294 7.343458 7.881432 23 C 9.271405 7.635710 7.632736 7.538686 7.920494 24 C 8.389169 6.804419 6.612788 6.601531 6.860790 25 C 7.406372 5.607221 5.355508 5.238505 5.550061 26 C 3.204745 2.505950 1.524018 2.531182 3.008095 27 C 3.581225 3.566356 2.536460 3.624468 3.678048 28 C 4.212671 4.696449 3.806789 4.770071 4.688070 29 C 4.522286 5.052049 4.347542 5.121793 5.142011 30 C 4.224754 4.366844 3.843046 4.414748 4.684288 31 C 3.570042 3.090480 2.553975 3.112023 3.646445 32 H 3.131142 4.457895 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531505 4.813195 5.838050 34 H 4.318456 2.635002 1.931290 2.521941 3.087163 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138204 5.719102 5.870135 4.950114 5.679520 37 H 8.620120 6.508241 6.806800 6.303673 7.044460 38 H 10.108576 8.302736 8.556043 8.275100 8.863077 39 H 8.643993 7.270288 6.963182 7.082455 7.203629 40 H 6.853502 5.127532 4.644039 4.613842 4.771962 41 H 3.884477 3.816379 2.738217 3.875898 3.821546 42 H 5.345793 6.096883 5.430437 6.173880 6.111711 43 H 4.883269 5.043546 4.687996 5.084986 5.401488 44 H 2.742169 1.091383 2.188266 2.814222 4.237459 45 H 3.313245 1.091540 2.178847 2.763497 4.186622 46 H 5.991929 4.195689 2.767958 2.164035 1.091870 47 H 6.786333 4.711889 3.502371 2.170383 1.092123 48 H 5.787560 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774322 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761375 10.327927 6.781747 27 C 4.888407 7.255707 6.591165 10.609832 7.425904 28 C 6.138536 8.540382 7.941089 11.958263 8.807421 29 C 6.574915 8.973692 8.563276 12.979129 9.578879 30 C 5.853507 8.176278 7.947070 12.757356 9.094500 31 C 4.505101 6.810736 6.585067 11.495744 7.753084 32 H 6.788919 8.019778 7.120549 8.983448 7.223171 33 H 5.690463 7.598454 7.197686 11.301018 8.072303 34 H 2.504685 4.260989 3.244876 7.134556 3.842406 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817787 2.736320 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405573 40 H 3.774803 4.025591 2.684693 4.598869 2.150006 41 H 4.927425 7.185822 6.345013 9.879729 6.994636 42 H 7.640293 10.040522 9.641592 14.004917 10.652591 43 H 6.486263 8.714656 8.629118 13.629429 9.850478 44 H 3.346440 5.072546 4.942836 9.818229 6.063548 45 H 2.568046 3.920111 3.501855 8.053022 4.426033 46 H 2.756479 4.792954 4.176461 8.557175 5.071400 47 H 2.695912 4.495567 4.397031 9.427622 5.582303 48 H 3.437557 5.712121 5.400468 10.232197 6.522808 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040637 9.090369 9.055526 7.963836 6.747994 27 C 8.745399 9.665193 9.434394 8.229442 7.135676 28 C 10.127238 11.051312 10.803429 9.580457 8.506771 29 C 10.857422 11.880523 11.761683 10.597288 9.443596 30 C 10.304815 11.424984 11.467207 10.398930 9.160055 31 C 8.941142 10.082196 10.179482 9.159740 7.891877 32 H 8.018112 8.471261 8.183243 7.399696 6.885475 33 H 9.083734 10.056165 10.119576 9.224183 8.159503 34 H 5.164899 6.049794 5.881154 4.765435 3.585581 35 H 6.797228 8.069100 8.395333 7.546510 6.170297 36 H 2.925419 4.245399 5.260434 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140749 8.776173 7.516135 6.523522 42 H 11.936917 12.950527 12.805814 11.622186 10.488547 43 H 11.010281 12.182476 12.310670 11.291786 10.020971 44 H 7.008309 8.169247 8.490639 7.734511 6.499917 45 H 5.359739 6.452212 6.740460 6.028828 4.845813 46 H 6.428547 7.414057 7.283387 6.127376 4.895891 47 H 6.782587 7.935661 8.076660 7.110049 5.797916 48 H 7.827487 8.928387 8.918399 7.807364 6.525339 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476035 6.264508 7.038951 7.092956 33 H 3.034801 3.512297 3.880249 3.869227 3.431281 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063754 36 H 7.287581 8.329535 9.607634 10.007331 9.163345 37 H 8.326100 9.169408 10.532888 11.146668 10.470419 38 H 10.063549 10.683265 12.069434 12.867064 12.364912 39 H 8.202689 8.286505 9.589974 10.701470 10.643125 40 H 5.939794 6.211907 7.563698 8.552714 8.362270 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349252 3.698028 4.806169 5.522575 5.295062 47 H 4.008993 4.733384 5.660672 5.994466 5.439582 48 H 2.668673 3.179044 3.942081 4.286196 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978158 4.163943 0.000000 34 H 4.435483 4.928643 4.897664 0.000000 35 H 2.794234 7.125438 4.732067 3.525413 0.000000 36 H 7.802125 8.839840 8.525044 5.301012 5.200431 37 H 9.088642 8.481694 9.249755 5.693078 6.803279 38 H 11.008776 9.237496 10.896723 7.073184 8.938337 39 H 9.476056 7.437542 9.508715 5.044915 8.090183 40 H 7.150033 6.496082 7.571642 2.796114 5.628846 41 H 3.371672 5.128917 4.093411 3.183356 4.515383 42 H 3.388311 7.799569 4.631040 6.936517 6.026703 43 H 2.134222 7.888148 3.953953 6.557564 4.531531 44 H 2.794354 5.163904 2.704162 3.625315 2.586073 45 H 4.097226 4.597398 3.802838 2.518759 3.093423 46 H 4.291470 7.307739 6.166836 2.638707 3.062679 47 H 4.444623 8.538648 6.761857 3.911814 2.516201 48 H 3.115904 7.775869 5.644773 3.736524 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307187 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872406 10.181836 7.468405 5.552261 42 H 11.069564 12.229779 13.941310 11.687606 9.578415 43 H 9.649591 11.089913 13.089003 11.590443 9.267720 44 H 5.959303 7.005664 8.971294 8.263978 6.072746 45 H 4.826629 5.466953 7.273195 6.602147 4.538020 46 H 5.805933 6.864302 8.441847 6.355397 4.010031 47 H 5.389049 6.971818 8.869966 7.526421 5.130881 48 H 6.710904 8.106943 9.920526 8.073313 5.681906 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551776 7.167040 6.063527 1.778651 0.000000 46 H 3.526547 6.486305 6.131792 4.755636 4.373537 47 H 4.898589 6.915771 6.024329 4.920831 4.846717 48 H 3.518228 5.189467 4.628743 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461588562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000006 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000109 -0.000003612 -0.000001752 2 9 -0.000001107 -0.000001545 -0.000000359 3 9 0.000001556 0.000003755 0.000001290 4 8 0.000000558 0.000001199 0.000000262 5 7 -0.000002373 0.000000776 0.000001477 6 7 -0.000002722 0.000001784 0.000001645 7 7 -0.000003298 0.000002828 0.000002389 8 7 0.000000582 -0.000001019 -0.000000609 9 7 0.000001175 0.000001220 0.000000257 10 6 -0.000003450 0.000002703 0.000002174 11 6 -0.000002959 0.000001470 0.000001642 12 6 -0.000001627 -0.000000203 0.000000452 13 6 0.000000091 -0.000000014 -0.000000006 14 6 0.000000607 -0.000001396 -0.000000906 15 6 0.000002451 -0.000000987 -0.000001296 16 6 0.000000694 -0.000001932 -0.000000935 17 6 0.000000053 -0.000003481 -0.000001588 18 6 0.000000527 -0.000001845 -0.000001336 19 6 0.000000959 0.000000801 -0.000000137 20 6 0.000000561 -0.000001250 -0.000000762 21 6 -0.000000041 -0.000001954 -0.000000848 22 6 0.000000244 -0.000001382 -0.000000652 23 6 0.000000894 0.000000043 -0.000000193 24 6 0.000001505 0.000000748 -0.000000040 25 6 0.000001373 0.000000109 -0.000000396 26 6 0.000000149 0.000000600 0.000000337 27 6 0.000000788 0.000002004 0.000000669 28 6 0.000000984 0.000002478 0.000000815 29 6 0.000000355 0.000001595 0.000000690 30 6 -0.000000295 0.000000304 0.000000177 31 6 -0.000000300 -0.000000185 0.000000021 32 1 -0.000003523 0.000003589 0.000002785 33 1 -0.000003120 0.000001135 0.000001443 34 1 0.000000658 0.000000655 0.000000193 35 1 0.000000216 -0.000002111 -0.000001066 36 1 -0.000000199 -0.000004259 -0.000001944 37 1 -0.000000667 -0.000003009 -0.000001215 38 1 -0.000000363 -0.000001857 -0.000000792 39 1 0.000002043 0.000001822 0.000000195 40 1 0.000001769 0.000000649 -0.000000247 41 1 0.000001254 0.000002611 0.000000845 42 1 0.000000507 0.000002074 0.000000810 43 1 -0.000000711 -0.000000401 0.000000039 44 1 -0.000002238 -0.000001085 0.000000228 45 1 -0.000001848 -0.000000714 0.000000200 46 1 0.000002889 -0.000000164 -0.000001005 47 1 0.000002936 -0.000001927 -0.000001839 48 1 0.000002575 -0.000000618 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004259 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000090 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 25 57 DE= -4.32D-11 DEPred=-2.32D-12 R= 1.86D+01 Trust test= 1.86D+01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00034 0.00156 0.00267 0.00342 0.00472 Eigenvalues --- 0.00803 0.00919 0.01007 0.01298 0.01624 Eigenvalues --- 0.01729 0.01826 0.01907 0.02091 0.02105 Eigenvalues --- 0.02146 0.02151 0.02169 0.02187 0.02198 Eigenvalues --- 0.02206 0.02212 0.02216 0.02234 0.02239 Eigenvalues --- 0.02246 0.02266 0.02277 0.02307 0.02396 Eigenvalues --- 0.02485 0.02680 0.03315 0.03898 0.04503 Eigenvalues --- 0.04789 0.05139 0.05426 0.05593 0.05656 Eigenvalues --- 0.05906 0.06059 0.06568 0.06784 0.07315 Eigenvalues --- 0.08249 0.08402 0.08620 0.09442 0.12600 Eigenvalues --- 0.14876 0.15414 0.15750 0.15823 0.15932 Eigenvalues --- 0.15989 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16016 0.16025 0.16214 0.16833 0.17464 Eigenvalues --- 0.18848 0.19460 0.21775 0.22017 0.22123 Eigenvalues --- 0.22470 0.22907 0.23099 0.23461 0.24093 Eigenvalues --- 0.24495 0.24690 0.24876 0.24901 0.24981 Eigenvalues --- 0.25104 0.25600 0.25814 0.26161 0.26485 Eigenvalues --- 0.28721 0.29108 0.29611 0.30594 0.30976 Eigenvalues --- 0.33190 0.34131 0.34338 0.34496 0.34632 Eigenvalues --- 0.34692 0.34731 0.34998 0.35380 0.35458 Eigenvalues --- 0.35488 0.35508 0.35539 0.35553 0.35581 Eigenvalues --- 0.35695 0.35767 0.36095 0.36377 0.37207 Eigenvalues --- 0.38190 0.38863 0.40370 0.42337 0.42558 Eigenvalues --- 0.43219 0.43654 0.45571 0.45830 0.46122 Eigenvalues --- 0.46652 0.46919 0.47130 0.47453 0.47736 Eigenvalues --- 0.48056 0.48805 0.50129 0.50831 0.52383 Eigenvalues --- 0.52940 0.53491 0.54271 0.56310 0.60086 Eigenvalues --- 0.65395 0.68356 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.23735043D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.39321142D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89991 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00001 0.00001 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90477 A21 1.91374 -0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98768 A40 2.13498 -0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A50 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 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2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07864 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08020 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 -0.00001 -0.00001 -0.00055 D2 3.12135 -0.00000 0.00000 -0.00001 -0.00001 3.12134 D3 0.00730 0.00000 0.00000 0.00001 0.00001 0.00730 D4 -3.11142 0.00000 0.00000 0.00001 0.00001 -3.11141 D5 1.21176 0.00000 0.00000 0.00001 0.00001 1.21177 D6 -0.90989 -0.00000 0.00000 0.00001 0.00001 -0.90988 D7 -3.00711 0.00000 0.00000 0.00001 0.00001 -3.00710 D8 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 -0.00002 -0.00002 3.08292 D10 -0.00847 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 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 0.000032 0.000004 NO Predicted change in Energy=-2.219627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962867 7.941672 6.658598 2 9 0 -2.021703 10.798216 2.891775 3 9 0 2.340161 9.548751 -0.065734 4 8 0 1.107791 8.410843 4.429575 5 7 0 1.137110 11.162283 5.060786 6 7 0 2.176226 10.890465 5.875308 7 7 0 2.718757 12.534275 4.423031 8 7 0 -0.480984 7.355529 6.489430 9 7 0 3.709309 4.232276 12.048007 10 6 0 3.097565 11.737440 5.457411 11 6 0 1.479986 12.138109 4.199600 12 6 0 -0.086327 10.389890 5.134539 13 6 0 -0.045577 9.171326 4.177177 14 6 0 -1.328645 8.303242 4.362011 15 6 0 -1.298304 7.074219 3.443605 16 6 0 -1.460447 7.856838 5.794852 17 6 0 -2.194788 7.253653 8.031964 18 6 0 -0.875195 7.013578 7.768241 19 6 0 2.936679 4.705229 11.327125 20 6 0 0.108127 6.427772 8.697548 21 6 0 -0.141853 6.379989 10.075022 22 6 0 0.780149 5.813320 10.940736 23 6 0 1.975523 5.291950 10.432132 24 6 0 2.241557 5.342669 9.059766 25 6 0 1.310146 5.908410 8.201739 26 6 0 0.055298 9.666611 2.739419 27 6 0 1.169653 9.361781 1.958940 28 6 0 1.256987 9.855260 0.666164 29 6 0 0.273909 10.652367 0.102184 30 6 0 -0.842617 10.962883 0.872019 31 6 0 -0.929584 10.468176 2.162356 32 1 0 4.074012 11.786724 5.917623 33 1 0 0.802441 12.521168 3.448650 34 1 0 0.991291 7.991035 5.300436 35 1 0 -2.195756 8.921223 4.114661 36 1 0 -2.751486 7.047819 8.933997 37 1 0 -1.055098 6.803969 10.478675 38 1 0 0.585992 5.779364 12.006711 39 1 0 3.170506 4.938067 8.674139 40 1 0 1.505530 5.945674 7.136338 41 1 0 1.963382 8.748367 2.365268 42 1 0 0.385670 11.017502 -0.911566 43 1 0 -1.644755 11.582257 0.488360 44 1 0 -0.932486 11.037377 4.898128 45 1 0 -0.174733 10.048402 6.167510 46 1 0 -0.407959 6.477784 3.652723 47 1 0 -2.183987 6.456654 3.607645 48 1 0 -1.277967 7.380598 2.395338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820226 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664646 4.225886 4.798060 0.000000 5 N 5.452995 3.849059 5.507452 2.823068 0.000000 6 N 5.976554 5.150979 6.092868 3.062714 1.347996 7 N 7.640067 5.275473 5.404229 4.426957 2.188768 8 N 2.555763 5.212392 7.465873 2.807293 4.376143 9 N 9.344693 12.640911 13.299706 9.070215 10.171650 10 C 7.251175 5.802718 5.989086 4.010224 2.081226 11 C 6.587541 3.970838 5.063374 3.752857 1.345898 12 C 4.073206 2.990385 5.799844 2.416509 1.448733 13 C 4.022447 2.864280 4.882263 1.404386 2.478593 14 C 2.841782 2.977720 5.883567 2.439747 3.839577 15 C 3.722825 3.833532 5.628250 2.923695 5.025811 16 C 1.735085 4.170679 7.187048 2.960870 4.267566 17 C 1.717396 6.246233 9.560646 5.022282 5.933534 18 C 2.539891 6.278366 8.839501 4.126896 5.347096 19 C 8.189894 11.526715 12.394062 8.040684 9.176001 20 C 3.984999 7.572579 9.566483 4.811183 6.058089 21 C 4.697758 8.640231 10.910379 6.128380 7.046179 22 C 6.072624 9.873466 11.727296 7.017812 7.956924 23 C 6.756352 10.156465 11.333954 6.819908 8.000944 24 C 6.293366 9.272674 10.048661 5.669019 7.146996 25 C 4.977357 7.950291 9.091981 4.531262 6.123619 26 C 5.238769 2.370164 3.619858 2.354002 2.965822 27 C 6.417259 3.621916 2.346136 2.648046 3.586686 28 C 7.574843 4.073367 1.342717 4.033840 4.586435 29 C 7.798150 3.615650 2.348523 4.944300 5.058939 30 C 6.863503 2.344520 3.606830 4.793037 4.637332 31 C 5.543794 1.354143 4.062137 3.677472 3.626831 32 H 8.053020 6.876820 6.619314 4.733848 3.122417 33 H 6.741891 3.354768 4.852911 4.236771 2.134843 34 H 4.181197 4.770749 5.748192 0.973760 3.183631 35 H 2.831889 2.246963 6.200325 3.357541 4.126196 36 H 2.453792 7.148881 10.638359 6.086187 6.859428 37 H 4.418930 8.628406 11.412545 6.622065 7.290692 38 H 6.772909 10.727115 12.768293 8.038030 8.804852 39 H 7.120556 9.733248 9.916313 5.859291 7.478763 40 H 4.917196 7.348799 8.096210 3.682637 5.626425 41 H 6.584176 4.512205 2.586957 2.259939 3.711541 42 H 8.830675 4.506544 2.587024 5.986980 6.021181 43 H 7.284443 2.556015 4.507962 5.759128 5.368634 44 H 4.099402 2.295440 6.129123 3.358713 2.079732 45 H 3.528905 3.834574 6.740006 2.710514 2.046094 46 H 4.207827 4.674328 5.550669 2.576376 5.129758 47 H 3.481414 4.403176 6.597174 3.915384 5.940054 48 H 4.618341 3.532662 4.883505 3.300207 5.219037 6 7 8 9 10 6 N 0.000000 7 N 2.259549 0.000000 8 N 4.464715 6.428668 0.000000 9 N 9.207825 11.315682 7.629616 0.000000 10 C 1.319421 1.359553 5.750845 10.006881 0.000000 11 C 2.202127 1.319630 5.653477 11.360879 2.087866 12 C 2.432788 3.601823 3.346465 10.005953 3.472363 13 C 3.282605 4.360208 2.972072 10.022143 4.254795 14 C 4.611714 5.855496 2.478427 10.051282 5.708324 15 C 5.705196 6.848961 3.166101 10.353191 6.717493 16 C 4.736533 6.420752 1.301190 8.886269 5.995699 17 C 6.081392 8.065500 2.308010 7.753430 7.398761 18 C 5.284374 7.388168 1.381192 6.860736 6.590723 19 C 8.279960 10.440689 6.489053 1.157719 9.161410 20 C 5.670776 7.897865 2.466489 5.386491 6.901290 21 C 6.584487 8.831949 3.731375 4.830816 7.779360 22 C 7.306503 9.560854 4.876781 3.507952 8.398361 23 C 7.221378 9.439967 5.083079 2.596145 8.218952 24 C 6.397115 8.570078 4.250937 3.509537 7.389372 25 C 5.566259 7.756604 2.869547 4.833134 6.686090 26 C 3.978687 4.260524 4.437486 11.381283 4.575063 27 C 4.322962 4.305367 5.222546 11.599609 4.647569 28 C 5.389974 4.840242 6.571120 12.929739 5.466843 29 C 6.083129 5.309291 7.227442 13.990076 6.150518 30 C 5.843933 5.268998 6.685737 13.817518 6.095145 31 C 4.859053 4.763382 5.349148 12.575049 5.355964 32 H 2.099205 2.151594 6.380473 9.735722 1.080589 33 H 3.230348 2.149850 6.130037 12.292459 3.149118 34 H 3.184531 4.939130 1.996289 8.188138 4.300765 35 H 5.108034 6.107510 3.321350 10.945044 6.144371 36 H 6.957287 8.965132 3.350488 7.704947 8.263812 37 H 6.952114 9.151460 4.067911 5.637019 8.172933 38 H 8.139182 10.377365 5.836362 3.485727 9.203260 39 H 6.652300 8.716558 4.893921 3.488758 7.522243 40 H 5.146940 7.227975 2.520401 5.649501 6.236821 41 H 4.117556 4.374709 4.992358 10.825838 4.447728 42 H 7.020248 6.016795 8.302764 15.001213 6.959638 43 H 6.640608 5.952160 7.431852 14.707605 6.870600 44 H 3.261986 3.974669 4.036348 10.907632 4.128461 45 H 2.514251 4.194647 2.729283 9.137469 3.750336 46 H 5.575809 6.859360 2.970299 9.616391 6.573400 47 H 6.619095 7.851066 3.465960 10.531785 7.694357 48 H 6.029992 6.829768 4.171019 11.311890 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336113 1.550193 0.000000 14 C 4.756154 2.548383 1.560128 0.000000 15 C 5.825239 3.914309 2.550551 1.534564 0.000000 16 C 5.433255 2.956445 2.519247 1.506546 2.483374 17 C 7.214491 4.762002 4.812064 3.914127 4.678559 18 C 6.674046 4.354099 4.270818 3.670321 4.345708 19 C 10.400542 8.933199 8.942127 8.924769 9.257272 20 C 7.397397 5.332094 5.290035 4.937467 5.477213 21 C 8.384920 6.363235 6.525749 6.143767 6.767202 22 C 9.270148 7.443635 7.596299 7.343456 7.881422 23 C 9.271457 7.635752 7.632750 7.538686 7.920476 24 C 8.389232 6.804476 6.612811 6.601533 6.860769 25 C 7.406424 5.607273 5.355530 5.238506 5.550042 26 C 3.204711 2.505951 1.524018 2.531182 3.008091 27 C 3.581182 3.566359 2.536460 3.624465 3.678040 28 C 4.212636 4.696455 3.806790 4.770067 4.688056 29 C 4.522264 5.052055 4.347542 5.121786 5.141992 30 C 4.224741 4.366849 3.843048 4.414743 4.684272 31 C 3.570024 3.090483 2.553976 3.112021 3.646436 32 H 3.131141 4.457890 5.180779 6.613870 7.562423 33 H 1.081540 2.859104 3.531477 4.813176 5.838014 34 H 4.318435 2.635011 1.931293 2.521948 3.087170 35 H 4.885350 2.765289 2.165578 1.093144 2.160361 36 H 8.138238 5.719125 5.870141 4.950113 5.679510 37 H 8.620121 6.508236 6.806790 6.303668 7.044459 38 H 10.108602 8.302753 8.556044 8.275097 8.863070 39 H 8.644071 7.270358 6.963214 7.082458 7.203603 40 H 6.853564 5.127598 4.644071 4.613845 4.771936 41 H 3.884431 3.816381 2.738216 3.875895 3.821541 42 H 5.345775 6.096890 5.430437 6.173873 6.111691 43 H 4.883266 5.043552 4.687998 5.084981 5.401472 44 H 2.742184 1.091383 2.188270 2.814225 4.237461 45 H 3.313252 1.091540 2.178846 2.763499 4.186626 46 H 5.991886 4.195688 2.767950 2.164036 1.091870 47 H 6.786313 4.711892 3.502372 2.170383 1.092122 48 H 5.787537 4.240172 2.810772 2.172934 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224381 1.366935 0.000000 19 C 7.737790 6.609426 5.703026 0.000000 20 C 3.595594 2.535449 1.474348 4.228774 0.000000 21 C 4.715891 3.025214 2.502092 3.721551 1.400788 22 C 5.972969 4.402927 3.774322 2.455154 2.420962 23 C 6.315767 5.196209 4.264612 1.438427 2.790348 24 C 5.539453 4.938562 3.764852 2.455696 2.420779 25 C 4.155197 3.758066 2.486972 3.723076 1.400147 26 C 3.861144 6.236689 5.761376 10.327941 6.781753 27 C 4.888404 7.255706 6.591163 10.609842 7.425906 28 C 6.138532 8.540381 7.941086 11.958272 8.807421 29 C 6.574910 8.973691 8.563274 12.979141 9.578881 30 C 5.853504 8.176280 7.947072 12.757372 9.094506 31 C 4.505100 6.810741 6.585071 11.495762 7.753092 32 H 6.788910 8.019789 7.120558 8.983530 7.223197 33 H 5.690457 7.598478 7.197699 11.301073 8.072328 34 H 2.504691 4.260995 3.244881 7.134566 3.842413 35 H 2.120527 4.257470 4.328007 9.804903 5.703335 36 H 3.489344 1.079789 2.209214 6.600758 2.935601 37 H 4.817784 2.736331 2.724473 4.588994 2.160332 38 H 6.862288 5.069998 4.650051 2.672326 3.405781 39 H 6.185083 5.878836 4.636388 2.673429 3.405574 40 H 3.774805 4.025581 2.684692 4.598868 2.150006 41 H 4.927421 7.185819 6.345009 9.879735 6.994634 42 H 7.640287 10.040521 9.641589 14.004928 10.652592 43 H 6.486260 8.714660 8.629120 13.629449 9.850486 44 H 3.346444 5.072564 4.942853 9.818276 6.063574 45 H 2.568051 3.920132 3.501877 8.053074 4.426066 46 H 2.756490 4.792961 4.176467 8.557160 5.071400 47 H 2.695904 4.495544 4.397006 9.427570 5.582269 48 H 3.437557 5.712112 5.400464 10.232187 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790595 2.428019 1.398834 0.000000 25 C 2.416583 2.791423 2.407780 1.387011 0.000000 26 C 8.040636 9.090372 9.055538 7.963855 6.748011 27 C 8.745393 9.665192 9.434402 8.229457 7.135688 28 C 10.127233 11.051311 10.803435 9.580469 8.506781 29 C 10.857420 11.880525 11.761692 10.597302 9.443606 30 C 10.304817 11.424991 11.467221 10.398948 9.160070 31 C 8.941145 10.082204 10.179497 9.159761 7.891895 32 H 8.018120 8.471289 8.183308 7.399783 6.885543 33 H 9.083753 10.056196 10.119622 9.224236 8.159546 34 H 5.164896 6.049794 5.881163 4.765456 3.585604 35 H 6.797227 8.069100 8.395334 7.546513 6.170299 36 H 2.925427 4.245402 5.260428 5.277673 4.281507 37 H 1.084764 2.136122 3.387187 3.875131 3.403064 38 H 2.149867 1.084044 2.155845 3.408237 3.875417 39 H 3.874704 3.408422 2.154938 1.084139 2.150737 40 H 3.396816 3.875196 3.392714 2.145909 1.083809 41 H 8.335559 9.140744 8.776176 7.516147 6.523532 42 H 11.936914 12.950529 12.805822 11.622199 10.488556 43 H 11.010285 12.182485 12.310686 11.291805 10.020987 44 H 7.008323 8.169272 8.490681 7.734564 6.499965 45 H 5.359756 6.452240 6.740508 6.028891 4.845873 46 H 6.428553 7.414057 7.283377 6.127359 4.895877 47 H 6.782562 7.935629 8.076614 7.109994 5.797865 48 H 7.827485 8.928383 8.918392 7.807355 6.525332 26 27 28 29 30 26 C 0.000000 27 C 1.394221 0.000000 28 C 2.403753 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544900 5.476022 6.264503 7.038954 7.092959 33 H 3.034754 3.512237 3.880195 3.869186 3.431253 34 H 3.200382 3.616124 5.002240 5.883804 5.639679 35 H 2.741193 4.020845 4.968499 5.019569 4.063753 36 H 7.287586 8.329535 9.607634 10.007332 9.163351 37 H 8.326091 9.169395 10.532876 11.146658 10.470413 38 H 10.063549 10.683260 12.069430 12.867063 12.364916 39 H 8.202716 8.286528 9.589995 10.701491 10.643150 40 H 5.939818 6.211928 7.563715 8.552729 8.362288 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409860 3.874792 3.381456 2.166818 1.083626 44 H 2.741303 3.983144 4.909247 4.960312 4.027801 45 H 3.456948 4.471116 5.687876 6.111811 5.415217 46 H 3.349232 3.697999 4.806134 5.522537 5.295032 47 H 4.008995 4.733380 5.660665 5.994457 5.439579 48 H 2.668678 3.179052 3.942079 4.286181 3.916988 31 32 33 34 35 31 C 0.000000 32 H 6.393479 0.000000 33 H 2.978127 4.163942 0.000000 34 H 4.435486 4.928624 4.897640 0.000000 35 H 2.794235 7.125430 4.732056 3.525419 0.000000 36 H 7.802134 8.839861 8.525079 5.301019 5.200431 37 H 9.088637 8.481674 9.249760 5.693065 6.803274 38 H 11.008780 9.237512 10.896750 7.073180 8.938336 39 H 9.476084 7.437661 9.508780 5.044944 8.090188 40 H 7.150056 6.496170 7.571691 2.796154 5.628849 41 H 3.371672 5.128898 4.093352 3.183352 4.515383 42 H 3.388311 7.799577 4.631004 6.936516 6.026699 43 H 2.134223 7.888155 3.953940 6.557567 4.531529 44 H 2.794360 5.163904 2.704180 3.625323 2.586074 45 H 4.097227 4.597394 3.802846 2.518767 3.093421 46 H 4.291447 7.307713 6.166783 2.638710 3.062679 47 H 4.444625 8.538629 6.761831 3.911810 2.516208 48 H 3.115893 7.775867 5.644734 3.736544 2.484337 36 37 38 39 40 36 H 0.000000 37 H 2.307212 0.000000 38 H 4.710553 2.465337 0.000000 39 H 6.291945 4.959201 4.300410 0.000000 40 H 4.750630 4.297058 4.959207 2.480373 0.000000 41 H 8.262569 8.872389 10.181827 7.468427 5.552282 42 H 11.069564 12.229770 13.941309 11.687626 9.578428 43 H 9.649599 11.089910 13.089010 11.590469 9.267738 44 H 5.959327 7.005661 8.971311 8.264042 6.072804 45 H 4.826656 5.466949 7.273215 6.602222 4.538093 46 H 5.805937 6.864314 8.441850 6.355372 4.010006 47 H 5.389021 6.971805 8.869938 7.526358 5.130819 48 H 6.710891 8.106942 9.920523 8.073302 5.681896 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476717 5.957388 4.500030 0.000000 45 H 4.551777 7.167045 6.063532 1.778649 0.000000 46 H 3.526521 6.486265 6.131762 4.755634 4.373542 47 H 4.898584 6.915761 6.024327 4.920836 4.846717 48 H 3.518244 5.189448 4.628718 4.444699 4.750114 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775671 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722632 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456827510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000012 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3134 817. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000203 -0.000004003 -0.000002000 2 9 -0.000000850 -0.000001499 -0.000000420 3 9 0.000001759 0.000003840 0.000001040 4 8 0.000000463 0.000000405 0.000000490 5 7 -0.000002347 0.000001293 0.000000514 6 7 -0.000002185 0.000001748 0.000001001 7 7 -0.000003849 0.000001808 0.000002568 8 7 -0.000000073 -0.000001281 -0.000000726 9 7 0.000000721 0.000001494 -0.000000239 10 6 -0.000002313 0.000003280 0.000003176 11 6 -0.000003866 0.000001866 0.000002441 12 6 -0.000002193 -0.000001343 0.000000281 13 6 -0.000000851 0.000001010 0.000000030 14 6 0.000001717 -0.000001100 -0.000000678 15 6 0.000002535 -0.000000649 -0.000000666 16 6 0.000000917 -0.000002209 -0.000001229 17 6 0.000000157 -0.000003104 -0.000001454 18 6 0.000000545 -0.000002433 -0.000000722 19 6 0.000002096 0.000000298 0.000001095 20 6 0.000000876 -0.000001327 -0.000000780 21 6 0.000000113 -0.000002125 -0.000001601 22 6 0.000000188 -0.000001302 -0.000001021 23 6 0.000000549 0.000000163 -0.000000703 24 6 0.000001158 0.000000852 0.000000196 25 6 0.000000646 0.000000443 -0.000000168 26 6 -0.000000162 0.000000221 -0.000000080 27 6 0.000001346 0.000001686 0.000000303 28 6 0.000000236 0.000002404 0.000001621 29 6 0.000000896 0.000001847 0.000000087 30 6 -0.000000002 0.000000159 0.000000437 31 6 -0.000000958 -0.000000249 0.000000348 32 1 -0.000003290 0.000003740 0.000002799 33 1 -0.000002811 0.000001027 0.000001386 34 1 0.000000221 0.000001133 -0.000000159 35 1 0.000000190 -0.000001791 -0.000001315 36 1 -0.000000014 -0.000004014 -0.000001880 37 1 -0.000000671 -0.000002926 -0.000001202 38 1 -0.000000208 -0.000001924 -0.000000657 39 1 0.000002133 0.000001824 0.000000288 40 1 0.000001803 0.000000677 -0.000000275 41 1 0.000001150 0.000002766 0.000000790 42 1 0.000000445 0.000002054 0.000000967 43 1 -0.000000756 -0.000000396 0.000000046 44 1 -0.000002384 -0.000000887 -0.000000190 45 1 -0.000001607 -0.000000579 0.000000447 46 1 0.000002877 -0.000000146 -0.000001062 47 1 0.000002730 -0.000002084 -0.000001903 48 1 0.000002720 -0.000000663 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004014 RMS 0.000001628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001270 RMS 0.000000254 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 25 32 38 40 44 53 54 55 58 DE= 9.32D-11 DEPred=-2.22D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00077 0.00176 0.00288 0.00387 0.00515 Eigenvalues --- 0.00716 0.00978 0.01119 0.01312 0.01586 Eigenvalues --- 0.01736 0.01818 0.01902 0.02092 0.02100 Eigenvalues --- 0.02144 0.02152 0.02174 0.02188 0.02198 Eigenvalues --- 0.02209 0.02212 0.02215 0.02232 0.02239 Eigenvalues --- 0.02261 0.02267 0.02272 0.02284 0.02404 Eigenvalues --- 0.02455 0.02536 0.03398 0.03793 0.04592 Eigenvalues --- 0.04813 0.05177 0.05400 0.05544 0.05657 Eigenvalues --- 0.05876 0.06106 0.06527 0.06888 0.07560 Eigenvalues --- 0.08375 0.08528 0.08960 0.09677 0.12664 Eigenvalues --- 0.13752 0.15483 0.15725 0.15897 0.15939 Eigenvalues --- 0.15987 0.15995 0.16002 0.16005 0.16006 Eigenvalues --- 0.16011 0.16025 0.16127 0.16753 0.17154 Eigenvalues --- 0.18875 0.19852 0.21324 0.21591 0.22019 Eigenvalues --- 0.22570 0.22867 0.23136 0.23349 0.23770 Eigenvalues --- 0.24562 0.24711 0.24894 0.24936 0.24990 Eigenvalues --- 0.25254 0.25453 0.25596 0.25913 0.26424 Eigenvalues --- 0.28268 0.29343 0.29574 0.30645 0.31503 Eigenvalues --- 0.33248 0.33708 0.34227 0.34516 0.34639 Eigenvalues --- 0.34689 0.34793 0.35009 0.35380 0.35441 Eigenvalues --- 0.35491 0.35507 0.35530 0.35549 0.35595 Eigenvalues --- 0.35676 0.35769 0.36103 0.36228 0.37445 Eigenvalues --- 0.38843 0.38986 0.40396 0.42223 0.42551 Eigenvalues --- 0.43549 0.43580 0.45555 0.45832 0.46519 Eigenvalues --- 0.46706 0.46932 0.47128 0.47330 0.47683 Eigenvalues --- 0.48029 0.49068 0.50155 0.51348 0.51959 Eigenvalues --- 0.53213 0.53625 0.54365 0.56314 0.59867 Eigenvalues --- 0.64713 0.66942 1.29630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.96074909D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16134 0.83866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65390 -0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89991 -0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71823 0.00000 0.00000 -0.00000 0.00000 2.71823 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56203 A2 1.87122 -0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 0.00000 2.10914 A5 2.25786 0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.944591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962883 7.941639 6.658584 2 9 0 -2.021689 10.798239 2.891794 3 9 0 2.340137 9.548735 -0.065754 4 8 0 1.107779 8.410807 4.429555 5 7 0 1.137141 11.162251 5.060782 6 7 0 2.176270 10.890405 5.875278 7 7 0 2.718779 12.534265 4.423050 8 7 0 -0.480992 7.355530 6.489428 9 7 0 3.709324 4.232346 12.048031 10 6 0 3.097602 11.737396 5.457398 11 6 0 1.480003 12.138109 4.199627 12 6 0 -0.086303 10.389869 5.134540 13 6 0 -0.045579 9.171313 4.177170 14 6 0 -1.328656 8.303244 4.362008 15 6 0 -1.298337 7.074226 3.443596 16 6 0 -1.460455 7.856832 5.794847 17 6 0 -2.194801 7.253626 8.031952 18 6 0 -0.875203 7.013568 7.768236 19 6 0 2.936691 4.705285 11.327143 20 6 0 0.108123 6.427776 8.697547 21 6 0 -0.141889 6.379935 10.075013 22 6 0 0.780117 5.813283 10.940733 23 6 0 1.975530 5.291987 10.432144 24 6 0 2.241595 5.342763 9.059786 25 6 0 1.310179 5.908487 8.201753 26 6 0 0.055294 9.666604 2.739414 27 6 0 1.169639 9.361764 1.958927 28 6 0 1.256971 9.855252 0.666154 29 6 0 0.273902 10.652378 0.102186 30 6 0 -0.842614 10.962904 0.872031 31 6 0 -0.929581 10.468188 2.162365 32 1 0 4.074057 11.786663 5.917595 33 1 0 0.802448 12.521193 3.448699 34 1 0 0.991282 7.991014 5.300423 35 1 0 -2.195760 8.921238 4.114667 36 1 0 -2.751501 7.047787 8.933983 37 1 0 -1.055166 6.803856 10.478658 38 1 0 0.585935 5.779283 12.006701 39 1 0 3.170574 4.938218 8.674170 40 1 0 1.505589 5.945794 7.136359 41 1 0 1.963363 8.748337 2.365244 42 1 0 0.385661 11.017520 -0.911562 43 1 0 -1.644746 11.582293 0.488383 44 1 0 -0.932456 11.037369 4.898140 45 1 0 -0.174704 10.048377 6.167510 46 1 0 -0.408006 6.477769 3.652715 47 1 0 -2.184035 6.456680 3.607627 48 1 0 -1.277987 7.380610 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820240 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664652 4.225886 4.798061 0.000000 5 N 5.453028 3.849055 5.507450 2.823075 0.000000 6 N 5.976594 5.150974 6.092848 3.062710 1.347996 7 N 7.640099 5.275469 5.404269 4.426993 2.188767 8 N 2.555762 5.212386 7.465878 2.807290 4.376129 9 N 9.344695 12.640891 13.299716 9.070212 10.171595 10 C 7.251214 5.802714 5.989090 4.010243 2.081226 11 C 6.587569 3.970835 5.063415 3.752892 1.345898 12 C 4.073236 2.990384 5.799843 2.416510 1.448734 13 C 4.022459 2.864279 4.882263 1.404386 2.478595 14 C 2.841781 2.977722 5.883567 2.439743 3.839578 15 C 3.722804 3.833536 5.628252 2.923689 5.025812 16 C 1.735086 4.170681 7.187050 2.960867 4.267570 17 C 1.717396 6.246236 9.560650 5.022287 5.933552 18 C 2.539891 6.278364 8.839507 4.126898 5.347094 19 C 8.189896 11.526697 12.394071 8.040680 9.175951 20 C 3.985000 7.572570 9.566489 4.811183 6.058069 21 C 4.697756 8.640237 10.910403 6.128401 7.046203 22 C 6.072623 9.873465 11.727319 7.017829 7.956931 23 C 6.756355 10.156448 11.333962 6.819904 8.000901 24 C 6.293371 9.272645 10.048651 5.668992 7.146908 25 C 4.977362 7.950263 9.091969 4.531230 6.123535 26 C 5.238777 2.370164 3.619858 2.354003 2.965822 27 C 6.417264 3.621917 2.346136 2.648047 3.586686 28 C 7.574847 4.073367 1.342717 4.033840 4.586432 29 C 7.798156 3.615650 2.348523 4.944301 5.058935 30 C 6.863511 2.344520 3.606830 4.793038 4.637327 31 C 5.543803 1.354143 4.062138 3.677473 3.626829 32 H 8.053062 6.876815 6.619311 4.733864 3.122418 33 H 6.741913 3.354767 4.852976 4.236812 2.134843 34 H 4.181203 4.770745 5.748196 0.973760 3.183622 35 H 2.831891 2.246965 6.200325 3.357538 4.126198 36 H 2.453791 7.148885 10.638363 6.086192 6.859449 37 H 4.418925 8.628427 11.412583 6.622104 7.290761 38 H 6.772905 10.727122 12.768327 8.038058 8.804883 39 H 7.120562 9.733207 9.916287 5.859245 7.478636 40 H 4.917205 7.348759 8.096177 3.682571 5.626296 41 H 6.584180 4.512205 2.586957 2.259941 3.711543 42 H 8.830680 4.506544 2.587024 5.986981 6.021176 43 H 7.284451 2.556015 4.507962 5.759128 5.368628 44 H 4.099433 2.295438 6.129122 3.358714 2.079731 45 H 3.528944 3.834575 6.740004 2.710514 2.046094 46 H 4.207797 4.674338 5.550687 2.576377 5.129766 47 H 3.481385 4.403170 6.597171 3.915382 5.940057 48 H 4.618328 3.532670 4.883495 3.300190 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259549 0.000000 8 N 4.464701 6.428666 0.000000 9 N 9.207762 11.315625 7.629619 0.000000 10 C 1.319421 1.359553 5.750841 10.006819 0.000000 11 C 2.202126 1.319630 5.653472 11.360828 2.087866 12 C 2.432789 3.601824 3.346448 10.005910 3.472365 13 C 3.282600 4.360227 2.972068 10.022132 4.254804 14 C 4.611712 5.855510 2.478429 10.051288 5.708331 15 C 5.705189 6.848983 3.166114 10.353224 6.717502 16 C 4.736539 6.420764 1.301190 8.886271 5.995710 17 C 6.081419 8.065519 2.308009 7.753433 7.398787 18 C 5.284377 7.388172 1.381192 6.860738 6.590729 19 C 8.279902 10.440638 6.489056 1.157718 9.161353 20 C 5.670758 7.897852 2.466490 5.386493 6.901277 21 C 6.584525 8.831981 3.731380 4.830816 7.779400 22 C 7.306520 9.560868 4.876785 3.507952 8.398381 23 C 7.221329 9.439927 5.083081 2.596146 8.218907 24 C 6.397006 8.569990 4.250935 3.509539 7.389268 25 C 5.566157 7.756525 2.869544 4.833136 6.685996 26 C 3.978677 4.260547 4.437485 11.381276 4.575069 27 C 4.322945 4.305404 5.222548 11.599610 4.647577 28 C 5.389956 4.840274 6.571122 12.929742 5.466846 29 C 6.083112 5.309311 7.227443 13.990073 6.150515 30 C 5.843920 5.269007 6.685736 13.817508 6.095140 31 C 4.859043 4.763392 5.349145 12.575037 5.355963 32 H 2.099206 2.151593 6.380470 9.735655 1.080589 33 H 3.230347 2.149850 6.130034 12.292413 3.149118 34 H 3.184513 4.939146 1.996287 8.188135 4.300768 35 H 5.108035 6.107517 3.321350 10.945044 6.144377 36 H 6.957320 8.965150 3.350487 7.704951 8.263842 37 H 6.952206 9.151537 4.067920 5.637017 8.173026 38 H 8.139231 10.377407 5.836368 3.485725 9.203312 39 H 6.652139 8.716425 4.893917 3.488760 7.522085 40 H 5.146777 7.227851 2.520393 5.649502 6.236672 41 H 4.117539 4.374754 4.992362 10.825845 4.447740 42 H 7.020230 6.016813 8.302765 15.001212 6.959633 43 H 6.640596 5.952160 7.431850 14.707592 6.870592 44 H 3.261989 3.974660 4.036330 10.907585 4.128459 45 H 2.514257 4.194642 2.729262 9.137418 3.750338 46 H 5.575807 6.859398 2.970309 9.616427 6.573419 47 H 6.619095 7.851085 3.465987 10.531845 7.694369 48 H 6.029973 6.829783 4.171027 11.311917 6.892287 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548382 1.560127 0.000000 15 C 5.825261 3.914308 2.550550 1.534564 0.000000 16 C 5.433264 2.956447 2.519249 1.506547 2.483372 17 C 7.214504 4.762014 4.812070 3.914127 4.678552 18 C 6.674046 4.354093 4.270819 3.670323 4.345714 19 C 10.400495 8.933159 8.942117 8.924775 9.257303 20 C 7.397381 5.332073 5.290031 4.937470 5.477228 21 C 8.384943 6.363249 6.525765 6.143774 6.767208 22 C 9.270155 7.443635 7.596309 7.343463 7.881435 23 C 9.271418 7.635716 7.632741 7.538691 7.920504 24 C 8.389154 6.804406 6.612783 6.601534 6.860807 25 C 7.406351 5.607204 5.355500 5.238506 5.550078 26 C 3.204740 2.505951 1.524018 2.531181 3.008091 27 C 3.581223 3.566358 2.536460 3.624465 3.678040 28 C 4.212673 4.696453 3.806789 4.770066 4.688058 29 C 4.522289 5.052053 4.347542 5.121788 5.141996 30 C 4.224755 4.366848 3.843047 4.414744 4.684276 31 C 3.570038 3.090482 2.553975 3.112021 3.646438 32 H 3.131141 4.457892 5.180785 6.613877 7.562430 33 H 1.081540 2.859105 3.531503 4.813193 5.838045 34 H 4.318449 2.634998 1.931290 2.521948 3.087177 35 H 4.885357 2.765290 2.165577 1.093144 2.160360 36 H 8.138251 5.719139 5.870148 4.950112 5.679501 37 H 8.620183 6.508285 6.806825 6.303678 7.044454 38 H 10.108632 8.302771 8.556064 8.275105 8.863077 39 H 8.643957 7.270263 6.963170 7.082457 7.203651 40 H 6.853453 5.127495 4.644017 4.613842 4.771987 41 H 3.884476 3.816380 2.738217 3.875895 3.821540 42 H 5.345799 6.096888 5.430437 6.173874 6.111695 43 H 4.883270 5.043550 4.687997 5.084983 5.401477 44 H 2.742172 1.091383 2.188268 2.814223 4.237460 45 H 3.313246 1.091540 2.178846 2.763500 4.186626 46 H 5.991923 4.195691 2.767956 2.164036 1.091870 47 H 6.786330 4.711891 3.502371 2.170383 1.092123 48 H 5.787555 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737793 6.609428 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228776 0.000000 21 C 4.715894 3.025208 2.502091 3.721551 1.400788 22 C 5.972972 4.402923 3.774322 2.455155 2.420963 23 C 6.315769 5.196211 4.264613 1.438428 2.790350 24 C 5.539453 4.938568 3.764854 2.455697 2.420780 25 C 4.155196 3.758074 2.486973 3.723077 1.400146 26 C 3.861145 6.236693 5.761378 10.327935 6.781751 27 C 4.888405 7.255711 6.591167 10.609843 7.425908 28 C 6.138533 8.540384 7.941089 11.958274 8.807424 29 C 6.574912 8.973695 8.563276 12.979138 9.578882 30 C 5.853506 8.176284 7.947072 12.757363 9.094503 31 C 4.505101 6.810745 6.585070 11.495751 7.753088 32 H 6.788922 8.019820 7.120568 8.983470 7.223188 33 H 5.690466 7.598484 7.197697 11.301031 8.072312 34 H 2.504691 4.261000 3.244884 7.134563 3.842413 35 H 2.120528 4.257470 4.328007 9.804904 5.703334 36 H 3.489344 1.079789 2.209215 6.600762 2.935603 37 H 4.817789 2.736317 2.724473 4.588992 2.160332 38 H 6.862292 5.069991 4.650051 2.672326 3.405782 39 H 6.185081 5.878844 4.636389 2.673430 3.405574 40 H 3.774803 4.025594 2.684694 4.598868 2.150006 41 H 4.927422 7.185824 6.345014 9.879741 6.994639 42 H 7.640289 10.040524 9.641592 14.004927 10.652594 43 H 6.486262 8.714663 8.629120 13.629437 9.850481 44 H 3.346444 5.072574 4.942844 9.818232 6.063551 45 H 2.568055 3.920149 3.501870 8.053026 4.426040 46 H 2.756482 4.792944 4.176466 8.557193 5.071412 47 H 2.695909 4.495541 4.397025 9.427627 5.582303 48 H 3.437557 5.712107 5.400469 10.232211 6.522815 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399795 0.000000 24 C 2.790593 2.428018 1.398833 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040652 9.090384 9.055532 7.963832 6.747987 27 C 8.745414 9.665210 9.434403 8.229439 7.135668 28 C 10.127253 11.051329 10.803437 9.580454 8.506764 29 C 10.857436 11.880538 11.761690 10.597284 9.443588 30 C 10.304829 11.424999 11.467214 10.398926 9.160048 31 C 8.941156 10.082210 10.179488 9.159736 7.891870 32 H 8.018169 8.471317 8.183262 7.399671 6.885445 33 H 9.083769 10.056198 10.119587 9.224169 8.159485 34 H 5.164916 6.049810 5.881160 4.765430 3.585572 35 H 6.797230 8.069102 8.395334 7.546510 6.170296 36 H 2.925415 4.245394 5.260432 5.277684 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403063 38 H 2.149867 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335584 9.140767 8.776182 7.516132 6.523514 42 H 11.936931 12.950543 12.805821 11.622183 10.488539 43 H 11.010294 12.182490 12.310675 11.291782 10.020965 44 H 7.008331 8.169267 8.490642 7.734497 6.499900 45 H 5.359769 6.452237 6.740464 6.028811 4.845793 46 H 6.428554 7.414067 7.283404 6.127401 4.895916 47 H 6.782575 7.935653 8.076665 7.110067 5.797934 48 H 7.827489 8.928393 8.918412 7.807384 6.525357 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384655 32 H 5.544902 5.476023 6.264499 7.038946 7.092951 33 H 3.034798 3.512298 3.880256 3.869234 3.431284 34 H 3.200382 3.616126 5.002242 5.883805 5.639677 35 H 2.741192 4.020845 4.968498 5.019569 4.063753 36 H 7.287591 8.329540 9.607637 10.007336 9.163354 37 H 8.326124 9.169431 10.532911 11.146690 10.470441 38 H 10.063571 10.683289 12.069458 12.867086 12.364933 39 H 8.202678 8.286494 9.589964 10.701459 10.643114 40 H 5.939774 6.211886 7.563678 8.552694 8.362252 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741303 3.983143 4.909246 4.960311 4.027799 45 H 3.456948 4.471115 5.687874 6.111810 5.415216 46 H 3.349244 3.698014 4.806151 5.522555 5.295047 47 H 4.008990 4.733377 5.660661 5.994452 5.439573 48 H 2.668670 3.179040 3.942070 4.286180 3.916991 31 32 33 34 35 31 C 0.000000 32 H 6.393475 0.000000 33 H 2.978155 4.163942 0.000000 34 H 4.435484 4.928626 4.897659 0.000000 35 H 2.794235 7.125435 4.732065 3.525418 0.000000 36 H 7.802137 8.839897 8.525084 5.301024 5.200430 37 H 9.088665 8.481780 9.249810 5.693102 6.803282 38 H 11.008795 9.237577 10.896771 7.073205 8.938340 39 H 9.476046 7.437485 9.508684 5.044902 8.090183 40 H 7.150016 6.496011 7.571599 2.796086 5.628844 41 H 3.371672 5.128904 4.093414 3.183356 4.515382 42 H 3.388311 7.799566 4.631049 6.936517 6.026700 43 H 2.134223 7.888145 3.953955 6.557565 4.531530 44 H 2.794358 5.163904 2.704163 3.625311 2.586074 45 H 4.097227 4.597398 3.802838 2.518751 3.093425 46 H 4.291460 7.307730 6.166830 2.638723 3.062679 47 H 4.444619 8.538641 6.761853 3.911825 2.516202 48 H 3.115894 7.775861 5.644766 3.736541 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307179 0.000000 38 H 4.710539 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262575 8.872429 10.181861 7.468394 5.552238 42 H 11.069567 12.229802 13.941333 11.687596 9.578396 43 H 9.649601 11.089935 13.089023 11.590433 9.267703 44 H 5.959339 7.005703 8.971323 8.263952 6.072712 45 H 4.826675 5.467003 7.273231 6.602117 4.537978 46 H 5.805917 6.864302 8.441853 6.355427 4.010065 47 H 5.389015 6.971796 8.869952 7.526448 5.130914 48 H 6.710885 8.106939 9.920529 8.073338 5.681931 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476717 5.957387 4.500028 0.000000 45 H 4.551776 7.167043 6.063531 1.778650 0.000000 46 H 3.526535 6.486283 6.131777 4.755637 4.373542 47 H 4.898583 6.915755 6.024320 4.920832 4.846721 48 H 3.518228 5.189448 4.628726 4.444697 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9453678919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000000 -0.000020 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2347 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000347 -0.000003637 -0.000001796 2 9 -0.000001063 -0.000001538 -0.000000377 3 9 0.000001641 0.000003821 0.000001212 4 8 0.000000663 0.000000995 0.000000271 5 7 -0.000002928 0.000001277 0.000000968 6 7 -0.000002260 0.000001951 0.000001596 7 7 -0.000003853 0.000002392 0.000002707 8 7 0.000000495 -0.000001233 -0.000000656 9 7 0.000000983 0.000001374 -0.000000008 10 6 -0.000002552 0.000002742 0.000002532 11 6 -0.000003389 0.000001320 0.000001575 12 6 -0.000001708 -0.000000691 0.000000273 13 6 -0.000000300 0.000000311 0.000000011 14 6 0.000001216 -0.000001198 -0.000000732 15 6 0.000002359 -0.000000880 -0.000001074 16 6 0.000000247 -0.000002152 -0.000001285 17 6 0.000000071 -0.000003465 -0.000001535 18 6 0.000000473 -0.000001992 -0.000000775 19 6 0.000001558 0.000000511 0.000000524 20 6 0.000000621 -0.000001306 -0.000000726 21 6 0.000000044 -0.000001928 -0.000001225 22 6 0.000000125 -0.000001322 -0.000000837 23 6 0.000000717 0.000000106 -0.000000377 24 6 0.000001292 0.000000847 -0.000000139 25 6 0.000001045 0.000000116 -0.000000275 26 6 0.000000126 0.000000492 0.000000080 27 6 0.000000971 0.000001810 0.000000645 28 6 0.000000612 0.000002475 0.000001028 29 6 0.000000670 0.000001701 0.000000433 30 6 -0.000000212 0.000000188 0.000000415 31 6 -0.000000513 -0.000000114 0.000000027 32 1 -0.000003390 0.000003668 0.000002869 33 1 -0.000002943 0.000001105 0.000001503 34 1 0.000000441 0.000000743 0.000000065 35 1 0.000000226 -0.000001910 -0.000001165 36 1 -0.000000102 -0.000004151 -0.000001909 37 1 -0.000000662 -0.000002921 -0.000001200 38 1 -0.000000284 -0.000001843 -0.000000699 39 1 0.000002106 0.000001790 0.000000227 40 1 0.000001805 0.000000666 -0.000000333 41 1 0.000001205 0.000002692 0.000000828 42 1 0.000000484 0.000002076 0.000000883 43 1 -0.000000742 -0.000000400 0.000000048 44 1 -0.000002270 -0.000000978 0.000000014 45 1 -0.000001827 -0.000000725 0.000000405 46 1 0.000002927 -0.000000131 -0.000001010 47 1 0.000002896 -0.000001982 -0.000001853 48 1 0.000002633 -0.000000672 -0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004151 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000125 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 38 59 DE= -6.50D-11 DEPred=-7.94D-11 R= 8.19D-01 Trust test= 8.19D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00164 0.00239 0.00331 0.00453 Eigenvalues --- 0.00708 0.00987 0.01045 0.01274 0.01632 Eigenvalues --- 0.01710 0.01818 0.01908 0.02083 0.02099 Eigenvalues --- 0.02150 0.02157 0.02184 0.02190 0.02201 Eigenvalues --- 0.02205 0.02212 0.02231 0.02233 0.02237 Eigenvalues --- 0.02250 0.02266 0.02276 0.02296 0.02404 Eigenvalues --- 0.02490 0.02564 0.03385 0.04004 0.04622 Eigenvalues --- 0.04799 0.05211 0.05432 0.05559 0.05662 Eigenvalues --- 0.05776 0.06055 0.06522 0.06893 0.07545 Eigenvalues --- 0.08296 0.08432 0.09020 0.09613 0.12661 Eigenvalues --- 0.15119 0.15482 0.15648 0.15860 0.15948 Eigenvalues --- 0.15993 0.15999 0.16005 0.16005 0.16012 Eigenvalues --- 0.16025 0.16029 0.16074 0.17044 0.17652 Eigenvalues --- 0.18729 0.19733 0.20898 0.21966 0.22025 Eigenvalues --- 0.22835 0.22886 0.23222 0.23725 0.24229 Eigenvalues --- 0.24558 0.24749 0.24891 0.24937 0.24968 Eigenvalues --- 0.25305 0.25467 0.25847 0.26260 0.26846 Eigenvalues --- 0.28197 0.29277 0.29437 0.30638 0.31253 Eigenvalues --- 0.33073 0.33479 0.34262 0.34556 0.34592 Eigenvalues --- 0.34733 0.34771 0.34962 0.35324 0.35465 Eigenvalues --- 0.35492 0.35499 0.35543 0.35555 0.35598 Eigenvalues --- 0.35673 0.35763 0.36054 0.36146 0.37809 Eigenvalues --- 0.39167 0.39616 0.40617 0.42492 0.42644 Eigenvalues --- 0.43171 0.43757 0.45831 0.45901 0.46528 Eigenvalues --- 0.46665 0.46948 0.47196 0.47454 0.47726 Eigenvalues --- 0.48103 0.48767 0.49941 0.51888 0.52689 Eigenvalues --- 0.53244 0.53669 0.54429 0.56455 0.60512 Eigenvalues --- 0.64800 0.68390 1.30241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.46716796D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68755 0.31245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 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-0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 -0.00000 0.00001 0.00001 -3.10955 D102 0.02513 0.00000 -0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02117 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00001 -0.00001 3.10764 D107 -3.13028 0.00000 -0.00000 0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 0.00000 -0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14087 D114 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.009164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962870 7.941684 6.658596 2 9 0 -2.021697 10.798221 2.891784 3 9 0 2.340156 9.548758 -0.065742 4 8 0 1.107779 8.410808 4.429557 5 7 0 1.137123 11.162252 5.060788 6 7 0 2.176244 10.890417 5.875298 7 7 0 2.718759 12.534273 4.423069 8 7 0 -0.480997 7.355507 6.489418 9 7 0 3.709331 4.232334 12.048014 10 6 0 3.097576 11.737413 5.457426 11 6 0 1.479989 12.138108 4.199632 12 6 0 -0.086318 10.389863 5.134537 13 6 0 -0.045582 9.171307 4.177167 14 6 0 -1.328654 8.303231 4.362001 15 6 0 -1.298321 7.074210 3.443594 16 6 0 -1.460456 7.856825 5.794842 17 6 0 -2.194790 7.253670 8.031965 18 6 0 -0.875202 7.013573 7.768235 19 6 0 2.936695 4.705274 11.327130 20 6 0 0.108123 6.427772 8.697542 21 6 0 -0.141865 6.379973 10.075014 22 6 0 0.780142 5.813318 10.940731 23 6 0 1.975532 5.291977 10.432133 24 6 0 2.241572 5.342710 9.059769 25 6 0 1.310155 5.908438 8.201739 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169646 9.361770 1.958930 28 6 0 1.256983 9.855264 0.666160 29 6 0 0.273913 10.652387 0.102190 30 6 0 -0.842611 10.962901 0.872029 31 6 0 -0.929583 10.468179 2.162360 32 1 0 4.074024 11.786690 5.917636 33 1 0 0.802441 12.521182 3.448692 34 1 0 0.991276 7.991005 5.300419 35 1 0 -2.195761 8.921219 4.114652 36 1 0 -2.751483 7.047859 8.934006 37 1 0 -1.055122 6.803932 10.478665 38 1 0 0.585980 5.779351 12.006704 39 1 0 3.170533 4.938131 8.674146 40 1 0 1.505547 5.945714 7.136340 41 1 0 1.963372 8.748347 2.365250 42 1 0 0.385676 11.017534 -0.911556 43 1 0 -1.644744 11.582287 0.488378 44 1 0 -0.932472 11.037360 4.898130 45 1 0 -0.174723 10.048372 6.167507 46 1 0 -0.407991 6.477757 3.652725 47 1 0 -2.184019 6.456662 3.607619 48 1 0 -1.277961 7.380590 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820216 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664641 4.225886 4.798062 0.000000 5 N 5.452980 3.849058 5.507446 2.823075 0.000000 6 N 5.976544 5.150978 6.092855 3.062718 1.347996 7 N 7.640050 5.275475 5.404264 4.426992 2.188767 8 N 2.555761 5.212390 7.465881 2.807293 4.376141 9 N 9.344697 12.640890 13.299703 9.070204 10.171595 10 C 7.251163 5.802720 5.989097 4.010250 2.081227 11 C 6.587524 3.970840 5.063402 3.752887 1.345897 12 C 4.073192 2.990383 5.799839 2.416510 1.448734 13 C 4.022441 2.864278 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722831 3.833539 5.628263 2.923685 5.025812 16 C 1.735085 4.170677 7.187053 2.960867 4.267564 17 C 1.717396 6.246220 9.560650 5.022277 5.933511 18 C 2.539891 6.278359 8.839508 4.126894 5.347080 19 C 8.189898 11.526697 12.394061 8.040674 9.175951 20 C 3.985000 7.572568 9.566488 4.811179 6.058063 21 C 4.697757 8.640225 10.910388 6.128384 7.046167 22 C 6.072624 9.873455 11.727302 7.017812 7.956900 23 C 6.756355 10.156448 11.333955 6.819899 8.000901 24 C 6.293370 9.272654 10.048657 5.669001 7.146938 25 C 4.977360 7.950273 9.091979 4.531244 6.123567 26 C 5.238765 2.370164 3.619858 2.354003 2.965825 27 C 6.417258 3.621917 2.346136 2.648047 3.586686 28 C 7.574842 4.073367 1.342717 4.033841 4.586429 29 C 7.798150 3.615651 2.348522 4.944302 5.058932 30 C 6.863499 2.344520 3.606829 4.793037 4.637326 31 C 5.543788 1.354142 4.062138 3.677472 3.626830 32 H 8.053010 6.876822 6.619324 4.733874 3.122419 33 H 6.741873 3.354773 4.852950 4.236803 2.134843 34 H 4.181189 4.770743 5.748196 0.973760 3.183631 35 H 2.831889 2.246962 6.200326 3.357537 4.126199 36 H 2.453792 7.148863 10.638362 6.086180 6.859395 37 H 4.418926 8.628406 11.412560 6.622077 7.290699 38 H 6.772908 10.727106 12.768302 8.038034 8.804836 39 H 7.120561 9.733222 9.916302 5.859264 7.478689 40 H 4.917203 7.348778 8.096203 3.682606 5.626360 41 H 6.584177 4.512205 2.586957 2.259942 3.711542 42 H 8.830675 4.506544 2.587024 5.986981 6.021172 43 H 7.284438 2.556015 4.507962 5.759128 5.368626 44 H 4.099386 2.295436 6.129115 3.358713 2.079731 45 H 3.528890 3.834573 6.740002 2.710516 2.046093 46 H 4.207820 4.674344 5.550708 2.576376 5.129767 47 H 3.481431 4.403170 6.597182 3.915381 5.940056 48 H 4.618354 3.532678 4.883502 3.300181 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464713 6.428675 0.000000 9 N 9.207760 11.315618 7.629617 0.000000 10 C 1.319421 1.359553 5.750851 10.006813 0.000000 11 C 2.202126 1.319630 5.653482 11.360824 2.087867 12 C 2.432790 3.601824 3.346460 10.005912 3.472366 13 C 3.282605 4.360228 2.972074 10.022129 4.254809 14 C 4.611715 5.855510 2.478428 10.051283 5.708334 15 C 5.705193 6.848985 3.166100 10.353207 6.717506 16 C 4.736532 6.420757 1.301190 8.886270 5.995704 17 C 6.081371 8.065474 2.308009 7.753436 7.398739 18 C 5.284359 7.388154 1.381192 6.860739 6.590710 19 C 8.279901 10.440632 6.489054 1.157718 9.161348 20 C 5.670748 7.897841 2.466489 5.386493 6.901265 21 C 6.584478 8.831934 3.731377 4.830817 7.779348 22 C 7.306480 9.560826 4.876783 3.507953 8.398335 23 C 7.221327 9.439921 5.083079 2.596146 8.218901 24 C 6.397044 8.570022 4.250934 3.509539 7.389306 25 C 5.566197 7.756559 2.869543 4.833136 6.686036 26 C 3.978686 4.260552 4.437488 11.381270 4.575079 27 C 4.322956 4.305405 5.222551 11.599601 4.647587 28 C 5.389963 4.840273 6.571125 12.929731 5.466854 29 C 6.083117 5.309310 7.227447 13.990064 6.150521 30 C 5.843924 5.269008 6.685740 13.817502 6.095146 31 C 4.859049 4.763397 5.349149 12.575033 5.355971 32 H 2.099207 2.151594 6.380481 9.735648 1.080589 33 H 3.230348 2.149850 6.130043 12.292410 3.149119 34 H 3.184529 4.939153 1.996287 8.188130 4.300782 35 H 5.108037 6.107519 3.321352 10.945044 6.144379 36 H 6.957258 8.965090 3.350487 7.704956 8.263777 37 H 6.952127 9.151461 4.067917 5.637019 8.172942 38 H 8.139169 10.377343 5.836365 3.485726 9.203242 39 H 6.652207 8.716486 4.893916 3.488760 7.522156 40 H 5.146859 7.227921 2.520393 5.649502 6.236753 41 H 4.117550 4.374753 4.992365 10.825834 4.447750 42 H 7.020234 6.016809 8.302769 15.001203 6.959638 43 H 6.640598 5.952162 7.431854 14.707587 6.870597 44 H 3.261988 3.974659 4.036343 10.907591 4.128459 45 H 2.514254 4.194640 2.729277 9.137425 3.750335 46 H 5.575811 6.859401 2.970287 9.616400 6.573426 47 H 6.619098 7.851086 3.465973 10.531832 7.694373 48 H 6.029976 6.829785 4.171013 11.311894 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548381 1.560127 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483373 17 C 7.214465 4.761980 4.812057 3.914128 4.678569 18 C 6.674032 4.354083 4.270815 3.670323 4.345714 19 C 10.400493 8.933162 8.942114 8.924770 9.257287 20 C 7.397374 5.332071 5.290029 4.937468 5.477220 21 C 8.384905 6.363224 6.525750 6.143770 6.767207 22 C 9.270122 7.443616 7.596296 7.343458 7.881429 23 C 9.271415 7.635718 7.632739 7.538687 7.920489 24 C 8.389182 6.804430 6.612793 6.601532 6.860784 25 C 7.406382 5.607231 5.355513 5.238505 5.550055 26 C 3.204739 2.505951 1.524018 2.531182 3.008094 27 C 3.581216 3.566357 2.536460 3.624467 3.678046 28 C 4.212663 4.696450 3.806789 4.770070 4.688068 29 C 4.522280 5.052049 4.347541 5.121792 5.142009 30 C 4.224751 4.366844 3.843046 4.414747 4.684287 31 C 3.570039 3.090480 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531498 4.813191 5.838042 34 H 4.318453 2.635004 1.931290 2.521941 3.087161 35 H 4.885358 2.765290 2.165576 1.093144 2.160361 36 H 8.138199 5.719096 5.870132 4.950114 5.679524 37 H 8.620121 6.508241 6.806800 6.303673 7.044460 38 H 10.108581 8.302740 8.556044 8.275100 8.863075 39 H 8.644008 7.270302 6.963188 7.082455 7.203621 40 H 6.853514 5.127545 4.644046 4.613842 4.771955 41 H 3.884468 3.816379 2.738217 3.875897 3.821544 42 H 5.345788 6.096883 5.430436 6.173878 6.111709 43 H 4.883267 5.043546 4.687996 5.084985 5.401487 44 H 2.742173 1.091383 2.188267 2.814224 4.237461 45 H 3.313246 1.091540 2.178847 2.763499 4.186623 46 H 5.991923 4.195690 2.767958 2.164036 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155196 3.758072 2.486972 3.723078 1.400146 26 C 3.861144 6.236684 5.761375 10.327930 6.781749 27 C 4.888406 7.255706 6.591165 10.609835 7.425906 28 C 6.138535 8.540381 7.941089 11.958265 8.807422 29 C 6.574914 8.973689 8.563276 12.979132 9.578880 30 C 5.853506 8.176275 7.947070 12.757359 9.094501 31 C 4.505100 6.810733 6.585067 11.495747 7.753086 32 H 6.788917 8.019769 7.120548 8.983463 7.223175 33 H 5.690461 7.598451 7.197687 11.301029 8.072307 34 H 2.504685 4.260988 3.244877 7.134559 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817788 2.736321 2.724473 4.588993 2.160332 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405574 40 H 3.774803 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345013 9.879732 6.994637 42 H 7.640292 10.040520 9.641592 14.004919 10.652592 43 H 6.486261 8.714653 8.629117 13.629433 9.850479 44 H 3.346440 5.072541 4.942838 9.818239 6.063553 45 H 2.568047 3.920106 3.501857 8.053033 4.426039 46 H 2.756479 4.792957 4.176459 8.557168 5.071396 47 H 2.695913 4.495572 4.397031 9.427615 5.582300 48 H 3.437557 5.712123 5.400467 10.232191 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040637 9.090370 9.055529 7.963840 6.747998 27 C 8.745399 9.665194 9.434397 8.229446 7.135679 28 C 10.127238 11.051313 10.803431 9.580460 8.506774 29 C 10.857422 11.880524 11.761685 10.597291 9.443599 30 C 10.304815 11.424986 11.467210 10.398934 9.160058 31 C 8.941143 10.082197 10.179485 9.159744 7.891880 32 H 8.018111 8.471265 8.183255 7.399714 6.885489 33 H 9.083738 10.056171 10.119585 9.224193 8.159510 34 H 5.164900 6.049795 5.881156 4.765440 3.585586 35 H 6.797230 8.069102 8.395335 7.546511 6.170298 36 H 2.925420 4.245400 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140750 8.776175 7.516139 6.523525 42 H 11.936917 12.950528 12.805816 11.622190 10.488550 43 H 11.010282 12.182478 12.310673 11.291790 10.020975 44 H 7.008312 8.169253 8.490648 7.734522 6.499927 45 H 5.359742 6.452218 6.740469 6.028840 4.845824 46 H 6.428545 7.414053 7.283380 6.127368 4.895884 47 H 6.782586 7.935658 8.076654 7.110041 5.797908 48 H 7.827485 8.928384 8.918394 7.807358 6.525334 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544915 5.476039 6.264513 7.038956 7.092960 33 H 3.034790 3.512281 3.880234 3.869214 3.431272 34 H 3.200381 3.616126 5.002241 5.883804 5.639676 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287578 8.329533 9.607632 10.007328 9.163341 37 H 8.326100 9.169407 10.532887 11.146667 10.470418 38 H 10.063550 10.683266 12.069434 12.867064 12.364913 39 H 8.202694 8.286510 9.589979 10.701474 10.643129 40 H 5.939799 6.211912 7.563702 8.552717 8.362273 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983139 4.909239 4.960304 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349252 3.698028 4.806169 5.522574 5.295062 47 H 4.008991 4.733382 5.660669 5.994462 5.439580 48 H 2.668671 3.179041 3.942078 4.286193 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928643 4.897658 0.000000 35 H 2.794233 7.125439 4.732066 3.525414 0.000000 36 H 7.802122 8.839828 8.525040 5.301011 5.200430 37 H 9.088642 8.481687 9.249757 5.693076 6.803281 38 H 11.008777 9.237496 10.896729 7.073184 8.938339 39 H 9.476061 7.437567 9.508727 5.044921 8.090184 40 H 7.150037 6.496101 7.571650 2.796122 5.628846 41 H 3.371672 5.128921 4.093396 3.183356 4.515382 42 H 3.388311 7.799575 4.631028 6.936517 6.026701 43 H 2.134223 7.888152 3.953948 6.557564 4.531530 44 H 2.794354 5.163903 2.704167 3.625316 2.586076 45 H 4.097226 4.597395 3.802840 2.518760 3.093425 46 H 4.291470 7.307739 6.166828 2.638705 3.062679 47 H 4.444622 8.538647 6.761850 3.911813 2.516200 48 H 3.115903 7.775868 5.644762 3.736522 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307188 0.000000 38 H 4.710547 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872405 10.181836 7.468410 5.552266 42 H 11.069561 12.229779 13.941310 11.687610 9.578419 43 H 9.649587 11.089913 13.089004 11.590448 9.267723 44 H 5.959296 7.005664 8.971298 8.263990 6.072757 45 H 4.826622 5.466953 7.273200 6.602161 4.538033 46 H 5.805937 6.864301 8.441844 6.355387 4.010021 47 H 5.389056 6.971820 8.869965 7.526410 5.130871 48 H 6.710907 8.106943 9.920524 8.073305 5.681900 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957379 4.500021 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526547 6.486304 6.131792 4.755638 4.373538 47 H 4.898587 6.915767 6.024327 4.920832 4.846719 48 H 3.518225 5.189464 4.628741 4.444699 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461860091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000002 0.000013 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3058 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000030 -0.000003740 -0.000001722 2 9 -0.000001086 -0.000001502 -0.000000398 3 9 0.000001578 0.000003769 0.000001259 4 8 0.000000629 0.000001137 0.000000314 5 7 -0.000002653 0.000000851 0.000001223 6 7 -0.000002527 0.000001849 0.000001543 7 7 -0.000003452 0.000002662 0.000002534 8 7 0.000000773 -0.000001090 -0.000000772 9 7 0.000001093 0.000001330 0.000000142 10 6 -0.000003065 0.000002822 0.000002285 11 6 -0.000003111 0.000001410 0.000001810 12 6 -0.000001565 -0.000000369 0.000000317 13 6 -0.000000152 -0.000000004 0.000000079 14 6 0.000000900 -0.000001327 -0.000000843 15 6 0.000002330 -0.000000986 -0.000001199 16 6 0.000000473 -0.000001878 -0.000000909 17 6 -0.000000047 -0.000003314 -0.000001584 18 6 0.000000400 -0.000001910 -0.000001189 19 6 0.000001160 0.000000633 0.000000092 20 6 0.000000592 -0.000001262 -0.000000710 21 6 -0.000000028 -0.000001960 -0.000000935 22 6 0.000000146 -0.000001297 -0.000000740 23 6 0.000000857 0.000000072 -0.000000234 24 6 0.000001428 0.000000814 -0.000000123 25 6 0.000001382 0.000000075 -0.000000387 26 6 0.000000185 0.000000625 0.000000189 27 6 0.000000869 0.000001923 0.000000689 28 6 0.000000865 0.000002479 0.000000894 29 6 0.000000463 0.000001664 0.000000592 30 6 -0.000000279 0.000000274 0.000000265 31 6 -0.000000425 -0.000000190 -0.000000032 32 1 -0.000003461 0.000003597 0.000002802 33 1 -0.000003051 0.000001141 0.000001452 34 1 0.000000609 0.000000672 0.000000178 35 1 0.000000218 -0.000002087 -0.000001050 36 1 -0.000000163 -0.000004237 -0.000001926 37 1 -0.000000682 -0.000003006 -0.000001209 38 1 -0.000000353 -0.000001871 -0.000000747 39 1 0.000002080 0.000001814 0.000000198 40 1 0.000001780 0.000000643 -0.000000289 41 1 0.000001218 0.000002639 0.000000841 42 1 0.000000509 0.000002084 0.000000832 43 1 -0.000000730 -0.000000389 0.000000045 44 1 -0.000002326 -0.000001078 0.000000149 45 1 -0.000001883 -0.000000735 0.000000295 46 1 0.000002917 -0.000000148 -0.000001010 47 1 0.000002952 -0.000001941 -0.000001852 48 1 0.000002602 -0.000000659 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001583 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 0.000000044 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= -9.09D-12 DEPred=-3.01D-11 R= 3.02D-01 Trust test= 3.02D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00034 0.00140 0.00223 0.00313 0.00403 Eigenvalues --- 0.00729 0.00985 0.01156 0.01340 0.01623 Eigenvalues --- 0.01706 0.01819 0.01902 0.02084 0.02100 Eigenvalues --- 0.02150 0.02156 0.02183 0.02192 0.02202 Eigenvalues --- 0.02209 0.02213 0.02222 0.02232 0.02237 Eigenvalues --- 0.02256 0.02272 0.02276 0.02298 0.02403 Eigenvalues --- 0.02477 0.02535 0.03372 0.03919 0.04591 Eigenvalues --- 0.04811 0.05207 0.05423 0.05596 0.05657 Eigenvalues --- 0.05763 0.06124 0.06606 0.06903 0.07678 Eigenvalues --- 0.08335 0.08515 0.09149 0.09855 0.12701 Eigenvalues --- 0.15339 0.15632 0.15764 0.15915 0.15949 Eigenvalues --- 0.15991 0.16000 0.16005 0.16005 0.16012 Eigenvalues --- 0.16029 0.16067 0.16208 0.17177 0.17334 Eigenvalues --- 0.18792 0.19897 0.21361 0.22035 0.22080 Eigenvalues --- 0.22768 0.23008 0.23143 0.23576 0.24101 Eigenvalues --- 0.24595 0.24684 0.24903 0.24935 0.24969 Eigenvalues --- 0.25310 0.25476 0.25901 0.26278 0.26656 Eigenvalues --- 0.28468 0.29360 0.29563 0.30664 0.32086 Eigenvalues --- 0.33233 0.34294 0.34469 0.34587 0.34689 Eigenvalues --- 0.34745 0.34855 0.35031 0.35353 0.35458 Eigenvalues --- 0.35491 0.35518 0.35547 0.35573 0.35596 Eigenvalues --- 0.35670 0.35810 0.36108 0.36324 0.38275 Eigenvalues --- 0.39278 0.39537 0.40624 0.42496 0.42583 Eigenvalues --- 0.43501 0.43968 0.45831 0.46221 0.46566 Eigenvalues --- 0.46855 0.47145 0.47392 0.47581 0.47791 Eigenvalues --- 0.48104 0.49521 0.50078 0.52288 0.52702 Eigenvalues --- 0.53528 0.53705 0.54768 0.56480 0.60501 Eigenvalues --- 0.65069 0.69664 1.30412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.45037121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71183 0.28817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 -0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 0.00000 1.93137 A23 1.86625 0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 0.00000 1.98767 A40 2.13498 0.00000 -0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 -0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 0.00000 1.92605 A43 2.11043 0.00000 -0.00000 0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 0.00000 2.09066 A50 2.08147 0.00000 -0.00000 0.00000 0.00000 2.08147 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 -0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.773157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941663 6.658591 2 9 0 -2.021698 10.798226 2.891783 3 9 0 2.340152 9.548753 -0.065744 4 8 0 1.107776 8.410808 4.429556 5 7 0 1.137129 11.162248 5.060789 6 7 0 2.176246 10.890410 5.875304 7 7 0 2.718775 12.534257 4.423069 8 7 0 -0.480997 7.355516 6.489421 9 7 0 3.709337 4.232349 12.048017 10 6 0 3.097585 11.737399 5.457431 11 6 0 1.480003 12.138099 4.199631 12 6 0 -0.086316 10.389866 5.134536 13 6 0 -0.045584 9.171309 4.177167 14 6 0 -1.328658 8.303236 4.362003 15 6 0 -1.298331 7.074217 3.443594 16 6 0 -1.460458 7.856827 5.794843 17 6 0 -2.194795 7.253651 8.031959 18 6 0 -0.875203 7.013570 7.768235 19 6 0 2.936700 4.705286 11.327132 20 6 0 0.108123 6.427774 8.697542 21 6 0 -0.141871 6.379963 10.075013 22 6 0 0.780138 5.813311 10.940730 23 6 0 1.975535 5.291986 10.432134 24 6 0 2.241582 5.342731 9.059771 25 6 0 1.310163 5.908456 8.201741 26 6 0 0.055291 9.666601 2.739412 27 6 0 1.169643 9.361769 1.958929 28 6 0 1.256980 9.855262 0.666160 29 6 0 0.273911 10.652386 0.102188 30 6 0 -0.842612 10.962903 0.872028 31 6 0 -0.929584 10.468182 2.162359 32 1 0 4.074032 11.786672 5.917643 33 1 0 0.802460 12.521174 3.448688 34 1 0 0.991273 7.991007 5.300419 35 1 0 -2.195764 8.921227 4.114658 36 1 0 -2.751491 7.047828 8.933996 37 1 0 -1.055134 6.803909 10.478662 38 1 0 0.585971 5.779335 12.006702 39 1 0 3.170548 4.938165 8.674150 40 1 0 1.505559 5.945741 7.136344 41 1 0 1.963368 8.748345 2.365249 42 1 0 0.385675 11.017532 -0.911558 43 1 0 -1.644744 11.582290 0.488377 44 1 0 -0.932466 11.037367 4.898127 45 1 0 -0.174725 10.048376 6.167506 46 1 0 -0.408001 6.477762 3.652720 47 1 0 -2.184030 6.456669 3.607623 48 1 0 -1.277976 7.380598 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820230 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664645 4.225886 4.798061 0.000000 5 N 5.452999 3.849063 5.507446 2.823073 0.000000 6 N 5.976558 5.150983 6.092861 3.062718 1.347996 7 N 7.640069 5.275483 5.404260 4.426985 2.188767 8 N 2.555762 5.212390 7.465879 2.807291 4.376131 9 N 9.344697 12.640890 13.299700 9.070203 10.171583 10 C 7.251179 5.802727 5.989101 4.010246 2.081227 11 C 6.587545 3.970848 5.063397 3.752881 1.345897 12 C 4.073211 2.990385 5.799838 2.416510 1.448734 13 C 4.022449 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439743 3.839578 15 C 3.722819 3.833536 5.628263 2.923687 5.025812 16 C 1.735085 4.170680 7.187053 2.960866 4.267564 17 C 1.717396 6.246230 9.560650 5.022280 5.933524 18 C 2.539891 6.278363 8.839506 4.126894 5.347081 19 C 8.189898 11.526697 12.394057 8.040672 9.175940 20 C 3.985000 7.572571 9.566485 4.811178 6.058058 21 C 4.697757 8.640230 10.910390 6.128387 7.046171 22 C 6.072624 9.873460 11.727303 7.017815 7.956901 23 C 6.756355 10.156448 11.333951 6.819897 8.000891 24 C 6.293370 9.272651 10.048650 5.668995 7.146919 25 C 4.977360 7.950271 9.091972 4.531237 6.123549 26 C 5.238771 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574846 4.073366 1.342717 4.033840 4.586431 29 C 7.798156 3.615651 2.348522 4.944301 5.058935 30 C 6.863507 2.344520 3.606829 4.793037 4.637330 31 C 5.543797 1.354142 4.062138 3.677473 3.626834 32 H 8.053024 6.876829 6.619330 4.733871 3.122419 33 H 6.741896 3.354781 4.852938 4.236795 2.134843 34 H 4.181193 4.770744 5.748196 0.973760 3.183625 35 H 2.831891 2.246964 6.200329 3.357538 4.126199 36 H 2.453792 7.148875 10.638363 6.086184 6.859413 37 H 4.418926 8.628415 11.412564 6.622083 7.290712 38 H 6.772908 10.727113 12.768305 8.038039 8.804842 39 H 7.120561 9.733217 9.916291 5.859254 7.478662 40 H 4.917202 7.348772 8.096191 3.682592 5.626332 41 H 6.584179 4.512206 2.586957 2.259940 3.711540 42 H 8.830681 4.506544 2.587024 5.986980 6.021175 43 H 7.284448 2.556015 4.507961 5.759128 5.368632 44 H 4.099413 2.295436 6.129111 3.358713 2.079731 45 H 3.528909 3.834572 6.740003 2.710518 2.046093 46 H 4.207810 4.674340 5.550703 2.576377 5.129766 47 H 3.481411 4.403169 6.597183 3.915382 5.940056 48 H 4.618343 3.532672 4.883505 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464701 6.428663 0.000000 9 N 9.207743 11.315596 7.629617 0.000000 10 C 1.319421 1.359553 5.750838 10.006789 0.000000 11 C 2.202126 1.319630 5.653472 11.360808 2.087867 12 C 2.432790 3.601824 3.346455 10.005908 3.472366 13 C 3.282606 4.360226 2.972071 10.022127 4.254809 14 C 4.611713 5.855509 2.478428 10.051284 5.708332 15 C 5.705193 6.848982 3.166106 10.353214 6.717506 16 C 4.736530 6.420756 1.301190 8.886270 5.995701 17 C 6.081380 8.065486 2.308009 7.753435 7.398749 18 C 5.284356 7.388153 1.381192 6.860739 6.590707 19 C 8.279884 10.440612 6.489054 1.157718 9.161326 20 C 5.670739 7.897833 2.466489 5.386493 6.901254 21 C 6.584478 8.831936 3.731377 4.830817 7.779347 22 C 7.306476 9.560823 4.876783 3.507953 8.398330 23 C 7.221312 9.439903 5.083079 2.596146 8.218882 24 C 6.397018 8.569992 4.250934 3.509539 7.389274 25 C 5.566173 7.756533 2.869543 4.833136 6.686007 26 C 3.978690 4.260552 4.437487 11.381268 4.575082 27 C 4.322960 4.305401 5.222549 11.599598 4.647590 28 C 5.389969 4.840272 6.571124 12.929728 5.466859 29 C 6.083124 5.309314 7.227446 13.990062 6.150529 30 C 5.843931 5.269016 6.685739 13.817500 6.095154 31 C 4.859055 4.763402 5.349148 12.575032 5.355977 32 H 2.099207 2.151594 6.380467 9.735619 1.080589 33 H 3.230347 2.149850 6.130036 12.292396 3.149119 34 H 3.184524 4.939143 1.996285 8.188128 4.300773 35 H 5.108035 6.107520 3.321351 10.945043 6.144379 36 H 6.957272 8.965109 3.350487 7.704956 8.263792 37 H 6.952138 9.151474 4.067917 5.637019 8.172953 38 H 8.139172 10.377346 5.836365 3.485726 9.203243 39 H 6.652173 8.716445 4.893916 3.488760 7.522113 40 H 5.146824 7.227884 2.520393 5.649503 6.236713 41 H 4.117553 4.374745 4.992362 10.825831 4.447750 42 H 7.020242 6.016815 8.302768 15.001200 6.959646 43 H 6.640606 5.952172 7.431854 14.707586 6.870607 44 H 3.261987 3.974660 4.036343 10.907590 4.128459 45 H 2.514254 4.194641 2.729271 9.137423 3.750336 46 H 5.575812 6.859395 2.970295 9.616411 6.573423 47 H 6.619097 7.851085 3.465979 10.531838 7.694371 48 H 6.029980 6.829785 4.171019 11.311903 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756166 2.548381 1.560126 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956443 2.519248 1.506547 2.483372 17 C 7.214479 4.761994 4.812063 3.914128 4.678561 18 C 6.674033 4.354088 4.270816 3.670323 4.345714 19 C 10.400478 8.933158 8.942113 8.924771 9.257294 20 C 7.397369 5.332072 5.290029 4.937469 5.477223 21 C 8.384909 6.363231 6.525754 6.143770 6.767207 22 C 9.270122 7.443620 7.596299 7.343459 7.881431 23 C 9.271403 7.635716 7.632738 7.538687 7.920495 24 C 8.389159 6.804421 6.612788 6.601532 6.860792 25 C 7.406361 5.607222 5.355507 5.238505 5.550063 26 C 3.204738 2.505950 1.524018 2.531182 3.008093 27 C 3.581211 3.566356 2.536460 3.624467 3.678046 28 C 4.212660 4.696449 3.806788 4.770070 4.688067 29 C 4.522282 5.052049 4.347541 5.121792 5.142007 30 C 4.224756 4.366845 3.843046 4.414748 4.684284 31 C 3.570043 3.090481 2.553974 3.112023 3.646442 32 H 3.131142 4.457894 5.180793 6.613879 7.562436 33 H 1.081539 2.859105 3.531495 4.813191 5.838039 34 H 4.318444 2.635003 1.931290 2.521942 3.087166 35 H 4.885360 2.765289 2.165576 1.093144 2.160361 36 H 8.138219 5.719114 5.870139 4.950113 5.679514 37 H 8.620135 6.508254 6.806807 6.303674 7.044458 38 H 10.108587 8.302748 8.556049 8.275101 8.863077 39 H 8.643975 7.270287 6.963180 7.082455 7.203632 40 H 6.853483 5.127528 4.644035 4.613842 4.771966 41 H 3.884460 3.816378 2.738217 3.875898 3.821546 42 H 5.345790 6.096884 5.430436 6.173879 6.111707 43 H 4.883275 5.043547 4.687997 5.084986 5.401484 44 H 2.742173 1.091383 2.188267 2.814226 4.237461 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991918 4.195690 2.767957 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327928 6.781748 27 C 4.888406 7.255708 6.591165 10.609832 7.425904 28 C 6.138535 8.540383 7.941089 11.958262 8.807420 29 C 6.574915 8.973694 8.563277 12.979129 9.578880 30 C 5.853508 8.176281 7.947072 12.757358 9.094502 31 C 4.505102 6.810740 6.585069 11.495746 7.753087 32 H 6.788913 8.019777 7.120542 8.983436 7.223161 33 H 5.690463 7.598468 7.197690 11.301016 8.072304 34 H 2.504685 4.260990 3.244877 7.134558 3.842407 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600767 2.935604 37 H 4.817788 2.736321 2.724472 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405573 40 H 3.774803 4.025591 2.684693 4.598869 2.150006 41 H 4.927423 7.185821 6.345012 9.879729 6.994635 42 H 7.640293 10.040524 9.641593 14.004917 10.652592 43 H 6.486264 8.714660 8.629120 13.629432 9.850481 44 H 3.346447 5.072562 4.942847 9.818238 6.063557 45 H 2.568048 3.920122 3.501863 8.053031 4.426041 46 H 2.756480 4.792951 4.176461 8.557178 5.071402 47 H 2.695911 4.495559 4.397028 9.427621 5.582301 48 H 3.437557 5.712117 5.400468 10.232199 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040641 9.090372 9.055527 7.963835 6.747993 27 C 8.745401 9.665196 9.434394 8.229439 7.135672 28 C 10.127240 11.051314 10.803428 9.580454 8.506768 29 C 10.857426 11.880526 11.761683 10.597285 9.443593 30 C 10.304819 11.424989 11.467209 10.398929 9.160053 31 C 8.941147 10.082200 10.179484 9.159740 7.891876 32 H 8.018108 8.471256 8.183231 7.399677 6.885456 33 H 9.083744 10.056173 10.119575 9.224173 8.159493 34 H 5.164902 6.049797 5.881155 4.765434 3.585579 35 H 6.797229 8.069101 8.395334 7.546510 6.170297 36 H 2.925419 4.245399 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335569 9.140751 8.776172 7.516131 6.523518 42 H 11.936920 12.950530 12.805814 11.622184 10.488544 43 H 11.010286 12.182481 12.310672 11.291785 10.020971 44 H 7.008323 8.169261 8.490648 7.734516 6.499921 45 H 5.359751 6.452224 6.740468 6.028833 4.845817 46 H 6.428548 7.414058 7.283390 6.127380 4.895895 47 H 6.782583 7.935658 8.076659 7.110051 5.797917 48 H 7.827487 8.928388 8.918401 7.807367 6.525342 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544919 5.476043 6.264519 7.038965 7.092969 33 H 3.034785 3.512271 3.880225 3.869211 3.431275 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741192 4.020846 4.968501 5.019573 4.063756 36 H 7.287584 8.329536 9.607635 10.007333 9.163349 37 H 8.326106 9.169412 10.532893 11.146674 10.470426 38 H 10.063555 10.683269 12.069438 12.867068 12.364918 39 H 8.202686 8.286500 9.589969 10.701465 10.643121 40 H 5.939789 6.211900 7.563691 8.552707 8.362265 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983136 4.909235 4.960300 4.027790 45 H 3.456949 4.471116 5.687872 6.111807 5.415212 46 H 3.349249 3.698024 4.806164 5.522568 5.295057 47 H 4.008992 4.733383 5.660670 5.994463 5.439580 48 H 2.668671 3.179044 3.942080 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393492 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928635 4.897650 0.000000 35 H 2.794235 7.125438 4.732069 3.525414 0.000000 36 H 7.802130 8.839841 8.525062 5.301014 5.200431 37 H 9.088650 8.481696 9.249773 5.693082 6.803280 38 H 11.008782 9.237495 10.896737 7.073188 8.938338 39 H 9.476054 7.437518 9.508697 5.044913 8.090183 40 H 7.150029 6.496057 7.571623 2.796108 5.628845 41 H 3.371672 5.128921 4.093383 3.183355 4.515384 42 H 3.388311 7.799585 4.631025 6.936516 6.026704 43 H 2.134223 7.888162 3.953954 6.557565 4.531533 44 H 2.794352 5.163903 2.704168 3.625316 2.586076 45 H 4.097225 4.597395 3.802841 2.518761 3.093420 46 H 4.291466 7.307737 6.166820 2.638710 3.062679 47 H 4.444622 8.538645 6.761849 3.911816 2.516202 48 H 3.115899 7.775872 5.644759 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307188 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872409 10.181839 7.468399 5.552253 42 H 11.069566 12.229785 13.941315 11.687601 9.578409 43 H 9.649597 11.089921 13.089010 11.590441 9.267716 44 H 5.959321 7.005682 8.971309 8.263979 6.072745 45 H 4.826642 5.466969 7.273209 6.602149 4.538019 46 H 5.805928 6.864302 8.441848 6.355402 4.010037 47 H 5.389039 6.971812 8.869961 7.526424 5.130885 48 H 6.710898 8.106942 9.920526 8.073317 5.681911 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957375 4.500019 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526544 6.486298 6.131786 4.755638 4.373540 47 H 4.898589 6.915767 6.024327 4.920834 4.846717 48 H 3.518231 5.189462 4.628736 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460894153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000008 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2202. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3130 1474. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000124 -0.000003567 -0.000001690 2 9 -0.000001069 -0.000001549 -0.000000353 3 9 0.000001563 0.000003786 0.000001282 4 8 0.000000598 0.000001051 0.000000386 5 7 -0.000002673 0.000000989 0.000001225 6 7 -0.000002468 0.000001665 0.000001668 7 7 -0.000003631 0.000002823 0.000002633 8 7 0.000000682 -0.000001251 -0.000000774 9 7 0.000001153 0.000001260 0.000000184 10 6 -0.000003108 0.000002762 0.000002162 11 6 -0.000002975 0.000001408 0.000001593 12 6 -0.000001614 -0.000000329 0.000000363 13 6 -0.000000105 -0.000000008 0.000000145 14 6 0.000000930 -0.000001234 -0.000000843 15 6 0.000002326 -0.000001012 -0.000001230 16 6 0.000000325 -0.000001996 -0.000001058 17 6 0.000000060 -0.000003367 -0.000001565 18 6 0.000000405 -0.000001914 -0.000001057 19 6 0.000001232 0.000000650 0.000000180 20 6 0.000000556 -0.000001226 -0.000000745 21 6 -0.000000017 -0.000001957 -0.000000974 22 6 -0.000000048 -0.000001181 -0.000000633 23 6 0.000000837 0.000000058 -0.000000257 24 6 0.000001400 0.000000790 -0.000000378 25 6 0.000001366 0.000000083 -0.000000373 26 6 0.000000162 0.000000621 0.000000147 27 6 0.000000841 0.000001927 0.000000671 28 6 0.000000921 0.000002460 0.000000817 29 6 0.000000420 0.000001675 0.000000632 30 6 -0.000000248 0.000000275 0.000000238 31 6 -0.000000399 -0.000000236 -0.000000023 32 1 -0.000003489 0.000003593 0.000002832 33 1 -0.000003031 0.000001144 0.000001493 34 1 0.000000600 0.000000749 0.000000092 35 1 0.000000240 -0.000002094 -0.000001084 36 1 -0.000000148 -0.000004196 -0.000001921 37 1 -0.000000627 -0.000002976 -0.000001188 38 1 -0.000000320 -0.000001838 -0.000000723 39 1 0.000002110 0.000001757 0.000000202 40 1 0.000001783 0.000000602 -0.000000251 41 1 0.000001213 0.000002643 0.000000850 42 1 0.000000525 0.000002088 0.000000828 43 1 -0.000000740 -0.000000390 0.000000059 44 1 -0.000002276 -0.000001113 0.000000216 45 1 -0.000001876 -0.000000704 0.000000248 46 1 0.000002917 -0.000000145 -0.000001008 47 1 0.000002960 -0.000001928 -0.000001856 48 1 0.000002611 -0.000000649 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000067 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 38 61 DE= -2.55D-11 DEPred=-4.77D-12 R= 5.34D+00 Trust test= 5.34D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00092 0.00142 0.00280 0.00330 0.00429 Eigenvalues --- 0.00637 0.00963 0.01004 0.01297 0.01612 Eigenvalues --- 0.01710 0.01819 0.01904 0.02077 0.02099 Eigenvalues --- 0.02150 0.02158 0.02184 0.02187 0.02195 Eigenvalues --- 0.02209 0.02212 0.02217 0.02231 0.02237 Eigenvalues --- 0.02254 0.02265 0.02276 0.02291 0.02370 Eigenvalues --- 0.02480 0.02543 0.03395 0.03924 0.04623 Eigenvalues --- 0.04681 0.05154 0.05331 0.05518 0.05658 Eigenvalues --- 0.05779 0.06053 0.06553 0.06908 0.07597 Eigenvalues --- 0.07617 0.08415 0.08957 0.09438 0.12587 Eigenvalues --- 0.14910 0.15518 0.15625 0.15829 0.15947 Eigenvalues --- 0.15961 0.15997 0.16000 0.16005 0.16005 Eigenvalues --- 0.16016 0.16036 0.16067 0.17105 0.17395 Eigenvalues --- 0.18772 0.19099 0.20757 0.21941 0.22021 Eigenvalues --- 0.22562 0.22881 0.23154 0.23448 0.23764 Eigenvalues --- 0.24515 0.24678 0.24804 0.24887 0.24964 Eigenvalues --- 0.25293 0.25467 0.25808 0.26352 0.26734 Eigenvalues --- 0.28420 0.29159 0.29518 0.30241 0.30653 Eigenvalues --- 0.31864 0.33236 0.34196 0.34496 0.34563 Eigenvalues --- 0.34666 0.34749 0.34984 0.35344 0.35450 Eigenvalues --- 0.35488 0.35519 0.35527 0.35545 0.35585 Eigenvalues --- 0.35666 0.35780 0.36029 0.36105 0.37756 Eigenvalues --- 0.38028 0.38970 0.40535 0.42473 0.42532 Eigenvalues --- 0.43434 0.43790 0.45695 0.45829 0.46114 Eigenvalues --- 0.46659 0.46915 0.47276 0.47382 0.47777 Eigenvalues --- 0.48042 0.49022 0.50033 0.50917 0.52010 Eigenvalues --- 0.53129 0.53634 0.54250 0.56396 0.59933 Eigenvalues --- 0.64799 0.65858 1.29476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.20711546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.23755611D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -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 0.000294 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.157830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962847 7.941744 6.658619 2 9 0 -2.021695 10.798205 2.891774 3 9 0 2.340178 9.548760 -0.065729 4 8 0 1.107794 8.410820 4.429569 5 7 0 1.137106 11.162284 5.060768 6 7 0 2.176255 10.890464 5.875248 7 7 0 2.718687 12.534362 4.423038 8 7 0 -0.480994 7.355494 6.489423 9 7 0 3.709296 4.232240 12.048003 10 6 0 3.097554 11.737493 5.457370 11 6 0 1.479922 12.138166 4.199624 12 6 0 -0.086318 10.389869 5.134537 13 6 0 -0.045571 9.171311 4.177173 14 6 0 -1.328637 8.303226 4.362007 15 6 0 -1.298288 7.074197 3.443613 16 6 0 -1.460445 7.856832 5.794851 17 6 0 -2.194775 7.253716 8.031986 18 6 0 -0.875195 7.013582 7.768246 19 6 0 2.936668 4.705199 11.327124 20 6 0 0.108121 6.427762 8.697549 21 6 0 -0.141849 6.379993 10.075024 22 6 0 0.780150 5.813318 10.940737 23 6 0 1.975513 5.291925 10.432131 24 6 0 2.241535 5.342628 9.059762 25 6 0 1.310127 5.908376 8.201737 26 6 0 0.055306 9.666597 2.739416 27 6 0 1.169664 9.361772 1.958940 28 6 0 1.257001 9.855260 0.666169 29 6 0 0.273927 10.652372 0.102189 30 6 0 -0.842602 10.962882 0.872023 31 6 0 -0.929575 10.468167 2.162356 32 1 0 4.074012 11.786790 5.917555 33 1 0 0.802347 12.521235 3.448706 34 1 0 0.991286 7.991008 5.300426 35 1 0 -2.195747 8.921205 4.114646 36 1 0 -2.751465 7.047926 8.934033 37 1 0 -1.055084 6.803992 10.478681 38 1 0 0.586002 5.779374 12.006714 39 1 0 3.170476 4.938009 8.674133 40 1 0 1.505504 5.945629 7.136334 41 1 0 1.963393 8.748360 2.365267 42 1 0 0.385691 11.017514 -0.911558 43 1 0 -1.644740 11.582258 0.488366 44 1 0 -0.932486 11.037349 4.898132 45 1 0 -0.174707 10.048384 6.167511 46 1 0 -0.407956 6.477751 3.652759 47 1 0 -2.183984 6.456644 3.607634 48 1 0 -1.277917 7.380565 2.395344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820193 0.000000 3 F 8.713291 5.416076 0.000000 4 O 4.664634 4.225887 4.798060 0.000000 5 N 5.452946 3.849040 5.507433 2.823088 0.000000 6 N 5.976536 5.150962 6.092803 3.062717 1.347996 7 N 7.640012 5.275436 5.404268 4.427033 2.188766 8 N 2.555760 5.212398 7.465885 2.807304 4.376180 9 N 9.344697 12.640913 13.299713 9.070220 10.171682 10 C 7.251150 5.802693 5.989056 4.010271 2.081229 11 C 6.587474 3.970805 5.063429 3.752928 1.345897 12 C 4.073152 2.990386 5.799838 2.416510 1.448734 13 C 4.022426 2.864280 4.882263 1.404386 2.478596 14 C 2.841784 2.977723 5.883571 2.439741 3.839579 15 C 3.722857 3.833547 5.628266 2.923679 5.025812 16 C 1.735084 4.170675 7.187055 2.960870 4.267571 17 C 1.717397 6.246209 9.560649 5.022276 5.933503 18 C 2.539891 6.278360 8.839509 4.126898 5.347104 19 C 8.189898 11.526717 12.394070 8.040689 9.176033 20 C 3.985000 7.572576 9.566491 4.811187 6.058109 21 C 4.697757 8.640225 10.910382 6.128379 7.046190 22 C 6.072623 9.873461 11.727298 7.017812 7.956940 23 C 6.756355 10.156464 11.333962 6.819912 8.000974 24 C 6.293368 9.272676 10.048675 5.669027 7.147035 25 C 4.977359 7.950293 9.091996 4.531271 6.123656 26 C 5.238752 2.370165 3.619858 2.354002 2.965813 27 C 6.417251 3.621918 2.346136 2.648045 3.586675 28 C 7.574835 4.073366 1.342717 4.033838 4.586414 29 C 7.798140 3.615651 2.348521 4.944300 5.058913 30 C 6.863484 2.344520 3.606828 4.793036 4.637304 31 C 5.543770 1.354143 4.062138 3.677472 3.626811 32 H 8.053008 6.876794 6.619264 4.733892 3.122421 33 H 6.741807 3.354731 4.853018 4.236850 2.134844 34 H 4.181182 4.770745 5.748193 0.973760 3.183659 35 H 2.831888 2.246961 6.200321 3.357536 4.126195 36 H 2.453793 7.148849 10.638361 6.086178 6.859380 37 H 4.418926 8.628397 11.412544 6.622062 7.290691 38 H 6.772908 10.727109 12.768292 8.038028 8.804861 39 H 7.120560 9.733253 9.916331 5.859300 7.478810 40 H 4.917199 7.348804 8.096231 3.682651 5.626471 41 H 6.584174 4.512206 2.586958 2.259939 3.711537 42 H 8.830666 4.506544 2.587022 5.986979 6.021152 43 H 7.284420 2.556014 4.507961 5.759127 5.368604 44 H 4.099323 2.295439 6.129123 3.358712 2.079728 45 H 3.528859 3.834586 6.739997 2.710511 2.046095 46 H 4.207843 4.674353 5.550720 2.576371 5.129771 47 H 3.481474 4.403174 6.597183 3.915378 5.940057 48 H 4.618380 3.532692 4.883499 3.300168 5.219025 6 7 8 9 10 6 N 0.000000 7 N 2.259546 0.000000 8 N 4.464773 6.428730 0.000000 9 N 9.207880 11.315769 7.629617 0.000000 10 C 1.319421 1.359552 5.750918 10.006972 0.000000 11 C 2.202125 1.319630 5.653523 11.360934 2.087869 12 C 2.432793 3.601823 3.346479 10.005953 3.472369 13 C 3.282599 4.360239 2.972084 10.022146 4.254812 14 C 4.611721 5.855516 2.478425 10.051280 5.708343 15 C 5.705190 6.848997 3.166079 10.353171 6.717512 16 C 4.736557 6.420771 1.301190 8.886270 5.995730 17 C 6.081394 8.065471 2.308009 7.753436 7.398760 18 C 5.284411 7.388195 1.381191 6.860739 6.590768 19 C 8.280017 10.440772 6.489055 1.157718 9.161499 20 C 5.670826 7.897915 2.466489 5.386494 6.901356 21 C 6.584533 8.831980 3.731375 4.830818 7.779413 22 C 7.306552 9.560898 4.876781 3.507954 8.398424 23 C 7.221435 9.440043 5.083079 2.596147 8.219037 24 C 6.397178 8.570177 4.250934 3.509539 7.389473 25 C 5.566321 7.756693 2.869544 4.833137 6.686183 26 C 3.978658 4.260546 4.437495 11.381286 4.575058 27 C 4.322915 4.305412 5.222556 11.599613 4.647560 28 C 5.389915 4.840266 6.571130 12.929743 5.466813 29 C 6.083071 5.309281 7.227452 13.990079 6.150473 30 C 5.843886 5.268969 6.685745 13.817519 6.095101 31 C 4.859020 4.763366 5.349155 12.575051 5.355938 32 H 2.099208 2.151594 6.380556 9.735842 1.080589 33 H 3.230347 2.149850 6.130074 12.292506 3.149120 34 H 3.184559 4.939209 1.996297 8.188145 4.300830 35 H 5.108042 6.107508 3.321354 10.945048 6.144381 36 H 6.957276 8.965078 3.350486 7.704955 8.263791 37 H 6.952151 9.151465 4.067913 5.637020 8.172968 38 H 8.139227 10.377396 5.836363 3.485727 9.203313 39 H 6.652365 8.716679 4.893917 3.488758 7.522358 40 H 5.147003 7.228083 2.520394 5.649503 6.236925 41 H 4.117510 4.374780 4.992370 10.825843 4.447734 42 H 7.020185 6.016777 8.302773 15.001217 6.959584 43 H 6.640563 5.952112 7.431858 14.707606 6.870549 44 H 3.261993 3.974648 4.036348 10.907625 4.128458 45 H 2.514266 4.194639 2.729304 9.137461 3.750344 46 H 5.575809 6.859428 2.970257 9.616351 6.573439 47 H 6.619103 7.851097 3.465950 10.531788 7.694383 48 H 6.029961 6.829788 4.170995 11.311856 6.892283 11 12 13 14 15 11 C 0.000000 12 C 2.526600 0.000000 13 C 3.336145 1.550190 0.000000 14 C 4.756169 2.548380 1.560126 0.000000 15 C 5.825272 3.914305 2.550549 1.534563 0.000000 16 C 5.433262 2.956437 2.519247 1.506546 2.483371 17 C 7.214447 4.761959 4.812050 3.914129 4.678577 18 C 6.674055 4.354086 4.270817 3.670321 4.345703 19 C 10.400594 8.933199 8.942130 8.924768 9.257254 20 C 7.397424 5.332088 5.290036 4.937465 5.477199 21 C 8.384928 6.363223 6.525747 6.143766 6.767192 22 C 9.270167 7.443625 7.596297 7.343454 7.881408 23 C 9.271503 7.635751 7.632753 7.538683 7.920458 24 C 8.389299 6.804479 6.612817 6.601528 6.860744 25 C 7.406485 5.607277 5.355536 5.238502 5.550019 26 C 3.204745 2.505950 1.524018 2.531182 3.008097 27 C 3.581241 3.566355 2.536460 3.624467 3.678048 28 C 4.212679 4.696449 3.806788 4.770069 4.688071 29 C 4.522277 5.052050 4.347541 5.121792 5.142014 30 C 4.224730 4.366845 3.843046 4.414747 4.684292 31 C 3.570019 3.090481 2.553974 3.112022 3.646450 32 H 3.131143 4.457898 5.180794 6.613892 7.562442 33 H 1.081540 2.859103 3.531518 4.813191 5.838058 34 H 4.318501 2.635011 1.931291 2.521935 3.087142 35 H 4.885345 2.765292 2.165576 1.093145 2.160361 36 H 8.138170 5.719070 5.870123 4.950115 5.679536 37 H 8.620106 6.508218 6.806785 6.303668 7.044455 38 H 10.108609 8.302740 8.556040 8.275096 8.863059 39 H 8.644158 7.270366 6.963221 7.082453 7.203575 40 H 6.853644 5.127608 4.644081 4.613839 4.771908 41 H 3.884508 3.816376 2.738216 3.875897 3.821546 42 H 5.345782 6.096884 5.430436 6.173878 6.111714 43 H 4.883235 5.043548 4.687996 5.084984 5.401493 44 H 2.742157 1.091383 2.188264 2.814213 4.237454 45 H 3.313241 1.091540 2.178848 2.763508 4.186627 46 H 5.991949 4.195687 2.767959 2.164035 1.091870 47 H 6.786336 4.711889 3.502371 2.170383 1.092123 48 H 5.787562 4.240165 2.810759 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228778 0.000000 21 C 4.715892 3.025211 2.502091 3.721553 1.400787 22 C 5.972969 4.402926 3.774321 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790350 24 C 5.539452 4.938566 3.764852 2.455698 2.420779 25 C 4.155195 3.758070 2.486971 3.723079 1.400146 26 C 3.861144 6.236678 5.761376 10.327945 6.781755 27 C 4.888408 7.255703 6.591167 10.609847 7.425910 28 C 6.138535 8.540378 7.941090 11.958277 8.807425 29 C 6.574914 8.973685 8.563277 12.979146 9.578885 30 C 5.853504 8.176267 7.947070 12.757375 9.094507 31 C 4.505098 6.810725 6.585068 11.495764 7.753092 32 H 6.788951 8.019805 7.120620 8.983647 7.223285 33 H 5.690455 7.598417 7.197695 11.301115 8.072343 34 H 2.504685 4.260986 3.244881 7.134574 3.842417 35 H 2.120530 4.257473 4.328011 9.804909 5.703339 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817785 2.736323 2.724472 4.588995 2.160331 38 H 6.862290 5.069997 4.650051 2.672326 3.405782 39 H 6.185081 5.878841 4.636388 2.673430 3.405573 40 H 3.774802 4.025587 2.684691 4.598871 2.150005 41 H 4.927427 7.185821 6.345015 9.879741 6.994641 42 H 7.640291 10.040515 9.641593 14.004933 10.652596 43 H 6.486258 8.714643 8.629117 13.629450 9.850484 44 H 3.346421 5.072503 4.942827 9.818269 6.063557 45 H 2.568054 3.920090 3.501865 8.053067 4.426058 46 H 2.756475 4.792961 4.176442 8.557122 5.071365 47 H 2.695914 4.495590 4.397022 9.427575 5.582277 48 H 3.437557 5.712132 5.400458 10.232156 6.522785 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040633 9.090370 9.055541 7.963861 6.748018 27 C 8.745393 9.665192 9.434406 8.229466 7.135698 28 C 10.127232 11.051310 10.803440 9.580479 8.506792 29 C 10.857418 11.880523 11.761696 10.597310 9.443616 30 C 10.304812 11.424988 11.467223 10.398953 9.160075 31 C 8.941140 10.082200 10.179499 9.159765 7.891899 32 H 8.018197 8.471378 8.183420 7.399910 6.885658 33 H 9.083747 10.056201 10.119658 9.224295 8.159598 34 H 5.164896 6.049796 5.881169 4.765465 3.585613 35 H 6.797233 8.069105 8.395338 7.546513 6.170300 36 H 2.925422 4.245400 5.260433 5.277680 4.281514 37 H 1.084764 2.136122 3.387187 3.875128 3.403061 38 H 2.149868 1.084044 2.155843 3.408234 3.875416 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875194 3.392715 2.145909 1.083809 41 H 8.335560 9.140745 8.776182 7.516158 6.523545 42 H 11.936913 12.950527 12.805826 11.622208 10.488566 43 H 11.010280 12.182480 12.310686 11.291809 10.020991 44 H 7.008301 8.169253 8.490671 7.734560 6.499960 45 H 5.359742 6.452226 6.740499 6.028888 4.845871 46 H 6.428520 7.414020 7.283337 6.127315 4.895835 47 H 6.782575 7.935639 8.076617 7.109990 5.797861 48 H 7.827470 8.928362 8.918362 7.807318 6.525298 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432184 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544889 5.476001 6.264457 7.038895 7.092906 33 H 3.034817 3.512339 3.880289 3.869244 3.431270 34 H 3.200380 3.616122 5.002238 5.883802 5.639675 35 H 2.741186 4.020840 4.968493 5.019565 4.063748 36 H 7.287570 8.329529 9.607628 10.007322 9.163332 37 H 8.326086 9.169391 10.532872 11.146654 10.470406 38 H 10.063546 10.683258 12.069426 12.867059 12.364910 39 H 8.202725 8.286540 9.590007 10.701503 10.643158 40 H 5.939829 6.211943 7.563730 8.552743 8.362298 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083283 2.166299 43 H 3.409859 3.874792 3.381455 2.166819 1.083626 44 H 2.741304 3.983145 4.909247 4.960314 4.027801 45 H 3.456950 4.471111 5.687869 6.111809 5.415218 46 H 3.349261 3.698038 4.806181 5.522587 5.295074 47 H 4.008993 4.733383 5.660670 5.994464 5.439582 48 H 2.668672 3.179038 3.942077 4.286198 3.917014 31 32 33 34 35 31 C 0.000000 32 H 6.393448 0.000000 33 H 2.978143 4.163943 0.000000 34 H 4.435482 4.928692 4.897705 0.000000 35 H 2.794229 7.125443 4.732045 3.525411 0.000000 36 H 7.802111 8.839859 8.524993 5.301009 5.200432 37 H 9.088630 8.481732 9.249728 5.693063 6.803282 38 H 11.008775 9.237592 10.896742 7.073180 8.938343 39 H 9.476091 7.437802 9.508861 5.044955 8.090187 40 H 7.150064 6.496292 7.571765 2.796168 5.628847 41 H 3.371672 5.128891 4.093465 3.183352 4.515379 42 H 3.388312 7.799506 4.631056 6.936514 6.026695 43 H 2.134222 7.888096 3.953925 6.557563 4.531524 44 H 2.794360 5.163905 2.704145 3.625318 2.586067 45 H 4.097232 4.597406 3.802831 2.518764 3.093443 46 H 4.291480 7.307752 6.166860 2.638680 3.062679 47 H 4.444624 8.538660 6.761856 3.911798 2.516200 48 H 3.115912 7.775856 5.644781 3.736499 2.484348 36 37 38 39 40 36 H 0.000000 37 H 2.307195 0.000000 38 H 4.710550 2.465338 0.000000 39 H 6.291954 4.959198 4.300406 0.000000 40 H 4.750639 4.297055 4.959206 2.480374 0.000000 41 H 8.262569 8.872387 10.181825 7.468441 5.552300 42 H 11.069555 12.229765 13.941305 11.687638 9.578443 43 H 9.649575 11.089901 13.089003 11.590476 9.267745 44 H 5.959251 7.005631 8.971289 8.264044 6.072805 45 H 4.826601 5.466931 7.273198 6.602222 4.538097 46 H 5.805945 6.864286 8.441815 6.355327 4.009961 47 H 5.389080 6.971826 8.869953 7.526348 5.130808 48 H 6.710921 8.106938 9.920506 8.073257 5.681854 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476717 5.957389 4.500030 0.000000 45 H 4.551768 7.167041 6.063535 1.778652 0.000000 46 H 3.526556 6.486317 6.131803 4.755631 4.373535 47 H 4.898589 6.915769 6.024329 4.920822 4.846727 48 H 3.518218 5.189469 4.628752 4.444698 4.750114 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775668 1.773200 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363031 0.0722629 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9449402428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000038 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3069 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000529 -0.000004126 -0.000001698 2 9 -0.000000913 -0.000001556 -0.000000339 3 9 0.000001680 0.000003675 0.000001317 4 8 0.000000779 0.000001049 0.000000689 5 7 -0.000001624 0.000001321 0.000001794 6 7 -0.000002875 0.000001175 0.000002322 7 7 -0.000003279 0.000003372 0.000001856 8 7 0.000001269 -0.000001128 -0.000000967 9 7 0.000001632 0.000001113 0.000000668 10 6 -0.000004375 0.000002531 0.000001907 11 6 -0.000002258 0.000001523 0.000001225 12 6 -0.000001802 0.000000137 0.000000461 13 6 0.000000117 -0.000000593 -0.000000215 14 6 -0.000000032 -0.000001261 -0.000001037 15 6 0.000002331 -0.000001106 -0.000001505 16 6 0.000001043 -0.000001300 -0.000000865 17 6 0.000000172 -0.000002979 -0.000001642 18 6 0.000000224 -0.000002047 -0.000001164 19 6 0.000000367 0.000000965 -0.000000734 20 6 0.000000348 -0.000001264 -0.000000942 21 6 -0.000000266 -0.000001796 -0.000000530 22 6 -0.000000136 -0.000001278 -0.000000186 23 6 0.000001117 0.000000000 -0.000000177 24 6 0.000001986 0.000000614 -0.000000335 25 6 0.000001542 0.000000030 -0.000000543 26 6 -0.000000044 0.000000818 0.000000288 27 6 0.000000579 0.000002144 0.000000732 28 6 0.000001209 0.000002515 0.000000594 29 6 0.000000055 0.000001620 0.000001004 30 6 -0.000000407 0.000000409 0.000000080 31 6 -0.000000308 -0.000000411 -0.000000103 32 1 -0.000003643 0.000003494 0.000002798 33 1 -0.000003120 0.000001183 0.000001650 34 1 0.000000736 0.000000610 0.000000272 35 1 0.000000345 -0.000002284 -0.000000919 36 1 -0.000000271 -0.000004151 -0.000001916 37 1 -0.000000576 -0.000003137 -0.000001211 38 1 -0.000000461 -0.000001815 -0.000000790 39 1 0.000002055 0.000001846 0.000000103 40 1 0.000001850 0.000000609 -0.000000225 41 1 0.000001283 0.000002505 0.000000799 42 1 0.000000525 0.000002138 0.000000725 43 1 -0.000000627 -0.000000383 0.000000030 44 1 -0.000002230 -0.000001169 0.000000475 45 1 -0.000001991 -0.000000977 0.000000066 46 1 0.000002950 -0.000000275 -0.000000940 47 1 0.000003079 -0.000001781 -0.000001830 48 1 0.000002495 -0.000000581 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004375 RMS 0.000001609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000994 RMS 0.000000196 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 20 25 34 38 39 58 62 DE= 4.73D-11 DEPred=-4.16D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00183 0.00208 0.00276 0.00375 0.00601 Eigenvalues --- 0.00668 0.00941 0.00999 0.01338 0.01615 Eigenvalues --- 0.01734 0.01823 0.01913 0.02088 0.02098 Eigenvalues --- 0.02151 0.02158 0.02179 0.02190 0.02198 Eigenvalues --- 0.02204 0.02213 0.02231 0.02234 0.02236 Eigenvalues --- 0.02262 0.02267 0.02282 0.02288 0.02374 Eigenvalues --- 0.02487 0.02541 0.03433 0.04124 0.04549 Eigenvalues --- 0.04740 0.05058 0.05270 0.05509 0.05662 Eigenvalues --- 0.05802 0.06040 0.06387 0.06957 0.07315 Eigenvalues --- 0.07762 0.08377 0.08928 0.09593 0.12598 Eigenvalues --- 0.15210 0.15391 0.15649 0.15823 0.15912 Eigenvalues --- 0.15976 0.15997 0.15999 0.16004 0.16005 Eigenvalues --- 0.16019 0.16026 0.16036 0.16791 0.17396 Eigenvalues --- 0.18681 0.19481 0.20524 0.22004 0.22114 Eigenvalues --- 0.22807 0.23023 0.23157 0.23641 0.23853 Eigenvalues --- 0.24349 0.24663 0.24729 0.24909 0.24969 Eigenvalues --- 0.25155 0.25446 0.25694 0.26254 0.26572 Eigenvalues --- 0.28140 0.29236 0.29618 0.29961 0.30693 Eigenvalues --- 0.32463 0.33208 0.34140 0.34438 0.34550 Eigenvalues --- 0.34666 0.34774 0.35013 0.35353 0.35441 Eigenvalues --- 0.35487 0.35501 0.35543 0.35549 0.35597 Eigenvalues --- 0.35647 0.35786 0.36018 0.36131 0.37770 Eigenvalues --- 0.38470 0.38950 0.40428 0.42350 0.42546 Eigenvalues --- 0.43509 0.43609 0.45734 0.45832 0.46150 Eigenvalues --- 0.46555 0.46923 0.47268 0.47448 0.47630 Eigenvalues --- 0.48083 0.48499 0.50075 0.50518 0.52328 Eigenvalues --- 0.52949 0.53654 0.54104 0.56398 0.60080 Eigenvalues --- 0.64768 0.66613 1.30019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.08119234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48521 0.51479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 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3.13985 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 -0.00000 0.00000 -0.00000 0.00401 D101 -3.10955 -0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13027 0.00000 -0.00000 0.00000 -0.00000 -3.13027 D108 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.895362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962862 7.941704 6.658603 2 9 0 -2.021702 10.798212 2.891777 3 9 0 2.340163 9.548766 -0.065739 4 8 0 1.107783 8.410815 4.429560 5 7 0 1.137115 11.162259 5.060787 6 7 0 2.176235 10.890427 5.875299 7 7 0 2.718747 12.534287 4.423071 8 7 0 -0.480995 7.355505 6.489418 9 7 0 3.709322 4.232306 12.048008 10 6 0 3.097565 11.737426 5.457428 11 6 0 1.479978 12.138117 4.199633 12 6 0 -0.086324 10.389867 5.134534 13 6 0 -0.045581 9.171309 4.177166 14 6 0 -1.328650 8.303227 4.362001 15 6 0 -1.298308 7.074203 3.443600 16 6 0 -1.460452 7.856829 5.794844 17 6 0 -2.194782 7.253691 8.031972 18 6 0 -0.875197 7.013580 7.768238 19 6 0 2.936689 4.705251 11.327125 20 6 0 0.108125 6.427773 8.697543 21 6 0 -0.141856 6.379987 10.075017 22 6 0 0.780149 5.813324 10.940732 23 6 0 1.975528 5.291963 10.432130 24 6 0 2.241561 5.342683 9.059763 25 6 0 1.310146 5.908419 8.201736 26 6 0 0.055295 9.666600 2.739410 27 6 0 1.169650 9.361774 1.958931 28 6 0 1.256987 9.855267 0.666161 29 6 0 0.273914 10.652384 0.102187 30 6 0 -0.842613 10.962894 0.872024 31 6 0 -0.929585 10.468174 2.162355 32 1 0 4.074013 11.786706 5.917639 33 1 0 0.802430 12.521190 3.448692 34 1 0 0.991280 7.991011 5.300421 35 1 0 -2.195759 8.921210 4.114647 36 1 0 -2.751474 7.047889 8.934016 37 1 0 -1.055104 6.803960 10.478670 38 1 0 0.585993 5.779366 12.006706 39 1 0 3.170513 4.938089 8.674138 40 1 0 1.505531 5.945685 7.136336 41 1 0 1.963378 8.748356 2.365253 42 1 0 0.385677 11.017530 -0.911559 43 1 0 -1.644749 11.582275 0.488371 44 1 0 -0.932479 11.037360 4.898122 45 1 0 -0.174732 10.048377 6.167504 46 1 0 -0.407976 6.477754 3.652736 47 1 0 -2.184005 6.456651 3.607625 48 1 0 -1.277946 7.380577 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820207 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664638 4.225886 4.798063 0.000000 5 N 5.452963 3.849060 5.507446 2.823075 0.000000 6 N 5.976525 5.150979 6.092853 3.062716 1.347996 7 N 7.640032 5.275478 5.404265 4.426992 2.188767 8 N 2.555762 5.212392 7.465883 2.807296 4.376145 9 N 9.344697 12.640898 13.299707 9.070209 10.171615 10 C 7.251145 5.802722 5.989096 4.010247 2.081227 11 C 6.587507 3.970843 5.063403 3.752888 1.345897 12 C 4.073176 2.990383 5.799838 2.416510 1.448734 13 C 4.022435 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883573 2.439742 3.839578 15 C 3.722840 3.833543 5.628268 2.923684 5.025812 16 C 1.735085 4.170675 7.187054 2.960866 4.267560 17 C 1.717396 6.246213 9.560649 5.022275 5.933497 18 C 2.539891 6.278358 8.839508 4.126893 5.347077 19 C 8.189898 11.526704 12.394064 8.040678 9.175969 20 C 3.985000 7.572570 9.566489 4.811180 6.058067 21 C 4.697757 8.640224 10.910385 6.128380 7.046162 22 C 6.072624 9.873457 11.727301 7.017811 7.956902 23 C 6.756355 10.156453 11.333957 6.819903 8.000915 24 C 6.293369 9.272662 10.048664 5.669010 7.146963 25 C 4.977359 7.950280 9.091986 4.531253 6.123589 26 C 5.238760 2.370164 3.619858 2.354003 2.965826 27 C 6.417256 3.621917 2.346136 2.648048 3.586686 28 C 7.574840 4.073366 1.342718 4.033841 4.586430 29 C 7.798146 3.615651 2.348522 4.944302 5.058933 30 C 6.863494 2.344520 3.606829 4.793038 4.637328 31 C 5.543781 1.354142 4.062138 3.677473 3.626832 32 H 8.052992 6.876823 6.619322 4.733871 3.122419 33 H 6.741857 3.354777 4.852953 4.236805 2.134843 34 H 4.181187 4.770745 5.748197 0.973760 3.183632 35 H 2.831888 2.246963 6.200326 3.357538 4.126200 36 H 2.453792 7.148856 10.638362 6.086177 6.859378 37 H 4.418927 8.628401 11.412553 6.622069 7.290683 38 H 6.772908 10.727107 12.768298 8.038031 8.804832 39 H 7.120560 9.733233 9.916313 5.859277 7.478724 40 H 4.917200 7.348787 8.096214 3.682622 5.626391 41 H 6.584176 4.512205 2.586957 2.259942 3.711542 42 H 8.830672 4.506544 2.587024 5.986981 6.021173 43 H 7.284432 2.556015 4.507962 5.759128 5.368628 44 H 4.099370 2.295434 6.129112 3.358713 2.079730 45 H 3.528869 3.834572 6.740003 2.710517 2.046093 46 H 4.207829 4.674348 5.550716 2.576375 5.129767 47 H 3.481446 4.403172 6.597186 3.915380 5.940056 48 H 4.618363 3.532684 4.883505 3.300178 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464716 6.428679 0.000000 9 N 9.207783 11.315643 7.629616 0.000000 10 C 1.319421 1.359553 5.750854 10.006838 0.000000 11 C 2.202126 1.319630 5.653486 11.360845 2.087867 12 C 2.432790 3.601824 3.346465 10.005928 3.472366 13 C 3.282604 4.360229 2.972076 10.022135 4.254808 14 C 4.611713 5.855511 2.478427 10.051282 5.708332 15 C 5.705189 6.848986 3.166092 10.353192 6.717504 16 C 4.736527 6.420753 1.301190 8.886270 5.995699 17 C 6.081355 8.065458 2.308009 7.753436 7.398723 18 C 5.284355 7.388151 1.381191 6.860739 6.590706 19 C 8.279921 10.440654 6.489053 1.157718 9.161370 20 C 5.670752 7.897846 2.466489 5.386493 6.901269 21 C 6.584470 8.831928 3.731377 4.830817 7.779340 22 C 7.306480 9.560827 4.876782 3.507953 8.398335 23 C 7.221343 9.439937 5.083079 2.596146 8.218919 24 C 6.397073 8.570051 4.250933 3.509539 7.389337 25 C 5.566222 7.756584 2.869543 4.833136 6.686062 26 C 3.978686 4.260554 4.437490 11.381276 4.575079 27 C 4.322954 4.305406 5.222553 11.599605 4.647586 28 C 5.389962 4.840275 6.571127 12.929736 5.466854 29 C 6.083117 5.309313 7.227449 13.990070 6.150523 30 C 5.843925 5.269013 6.685742 13.817509 6.095148 31 C 4.859050 4.763400 5.349150 12.575040 5.355972 32 H 2.099207 2.151593 6.380484 9.735676 1.080589 33 H 3.230348 2.149850 6.130048 12.292430 3.149119 34 H 3.184528 4.939154 1.996290 8.188134 4.300781 35 H 5.108037 6.107521 3.321353 10.945045 6.144380 36 H 6.957238 8.965071 3.350487 7.704955 8.263757 37 H 6.952107 9.151441 4.067916 5.637019 8.172920 38 H 8.139163 10.377337 5.836364 3.485726 9.203234 39 H 6.652249 8.716529 4.893916 3.488760 7.522202 40 H 5.146895 7.227957 2.520393 5.649503 6.236791 41 H 4.117547 4.374753 4.992367 10.825838 4.447748 42 H 7.020235 6.016813 8.302771 15.001208 6.959639 43 H 6.640600 5.952167 7.431856 14.707594 6.870600 44 H 3.261989 3.974659 4.036349 10.907609 4.128459 45 H 2.514255 4.194641 2.729283 9.137444 3.750336 46 H 5.575807 6.859403 2.970276 9.616380 6.573423 47 H 6.619094 7.851088 3.465965 10.531813 7.694371 48 H 6.029974 6.829787 4.171006 11.311879 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756168 2.548381 1.560127 0.000000 15 C 5.825263 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956437 2.519246 1.506546 2.483373 17 C 7.214451 4.761968 4.812053 3.914128 4.678572 18 C 6.674029 4.354082 4.270814 3.670322 4.345710 19 C 10.400511 8.933177 8.942120 8.924769 9.257273 20 C 7.397378 5.332076 5.290031 4.937467 5.477212 21 C 8.384900 6.363222 6.525748 6.143768 6.767201 22 C 9.270123 7.443619 7.596296 7.343457 7.881421 23 C 9.271430 7.635731 7.632744 7.538685 7.920476 24 C 8.389207 6.804450 6.612802 6.601530 6.860767 25 C 7.406403 5.607248 5.355522 5.238503 5.550040 26 C 3.204741 2.505950 1.524018 2.531183 3.008097 27 C 3.581218 3.566356 2.536460 3.624468 3.678049 28 C 4.212665 4.696449 3.806789 4.770071 4.688072 29 C 4.522284 5.052049 4.347541 5.121793 5.142014 30 C 4.224755 4.366844 3.843046 4.414748 4.684291 31 C 3.570042 3.090480 2.553974 3.112023 3.646448 32 H 3.131142 4.457894 5.180791 6.613879 7.562433 33 H 1.081539 2.859105 3.531501 4.813194 5.838048 34 H 4.318454 2.635006 1.931291 2.521941 3.087157 35 H 4.885361 2.765291 2.165577 1.093144 2.160361 36 H 8.138181 5.719083 5.870127 4.950114 5.679529 37 H 8.620104 6.508230 6.806793 6.303672 7.044459 38 H 10.108576 8.302739 8.556042 8.275099 8.863069 39 H 8.644044 7.270328 6.963201 7.082454 7.203602 40 H 6.853545 5.127569 4.644059 4.613840 4.771935 41 H 3.884469 3.816379 2.738217 3.875898 3.821547 42 H 5.345792 6.096883 5.430436 6.173879 6.111714 43 H 4.883272 5.043546 4.687996 5.084986 5.401492 44 H 2.742171 1.091383 2.188267 2.814224 4.237462 45 H 3.313245 1.091540 2.178847 2.763497 4.186621 46 H 5.991926 4.195690 2.767959 2.164036 1.091870 47 H 6.786332 4.711889 3.502371 2.170382 1.092123 48 H 5.787558 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196213 4.264613 1.438429 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236680 5.761374 10.327935 6.781750 27 C 4.888407 7.255704 6.591166 10.609839 7.425907 28 C 6.138535 8.540379 7.941089 11.958269 8.807423 29 C 6.574914 8.973687 8.563275 12.979137 9.578882 30 C 5.853505 8.176271 7.947069 12.757365 9.094503 31 C 4.505099 6.810728 6.585066 11.495754 7.753087 32 H 6.788911 8.019752 7.120543 8.983488 7.223178 33 H 5.690459 7.598439 7.197685 11.301046 8.072312 34 H 2.504685 4.260986 3.244877 7.134563 3.842410 35 H 2.120529 4.257470 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736322 2.724473 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405574 40 H 3.774802 4.025589 2.684692 4.598870 2.150006 41 H 4.927426 7.185821 6.345014 9.879735 6.994639 42 H 7.640292 10.040518 9.641592 14.004924 10.652594 43 H 6.486260 8.714648 8.629116 13.629439 9.850481 44 H 3.346437 5.072531 4.942838 9.818255 6.063559 45 H 2.568042 3.920091 3.501856 8.053050 4.426046 46 H 2.756479 4.792959 4.176453 8.557149 5.071384 47 H 2.695914 4.495580 4.397028 9.427597 5.582290 48 H 3.437557 5.712127 5.400464 10.232176 6.522798 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040635 9.090370 9.055533 7.963848 6.748005 27 C 8.745396 9.665193 9.434400 8.229454 7.135686 28 C 10.127236 11.051312 10.803434 9.580468 8.506781 29 C 10.857420 11.880523 11.761689 10.597298 9.443605 30 C 10.304814 11.424987 11.467215 10.398941 9.160064 31 C 8.941141 10.082198 10.179490 9.159752 7.891887 32 H 8.018102 8.471263 8.183274 7.399748 6.885516 33 H 9.083734 10.056173 10.119599 9.224216 8.159531 34 H 5.164897 6.049794 5.881160 4.765448 3.585595 35 H 6.797230 8.069103 8.395335 7.546511 6.170298 36 H 2.925420 4.245400 5.260434 5.277682 4.281516 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140748 8.776178 7.516147 6.523533 42 H 11.936915 12.950528 12.805820 11.622197 10.488556 43 H 11.010281 12.182479 12.310677 11.291797 10.020981 44 H 7.008313 8.169258 8.490662 7.734541 6.499944 45 H 5.359741 6.452223 6.740484 6.028863 4.845845 46 H 6.428535 7.414040 7.283363 6.127346 4.895864 47 H 6.782582 7.935650 8.076638 7.110019 5.797888 48 H 7.827480 8.928376 8.918381 7.807341 6.525319 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476037 6.264512 7.038957 7.092962 33 H 3.034794 3.512285 3.880238 3.869220 3.431279 34 H 3.200382 3.616126 5.002241 5.883805 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287574 8.329531 9.607630 10.007325 9.163336 37 H 8.326094 9.169401 10.532881 11.146662 10.470413 38 H 10.063548 10.683262 12.069431 12.867062 12.364911 39 H 8.202706 8.286522 9.589990 10.701486 10.643141 40 H 5.939810 6.211924 7.563714 8.552727 8.362283 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909236 4.960301 4.027790 45 H 3.456949 4.471116 5.687872 6.111807 5.415212 46 H 3.349257 3.698034 4.806176 5.522582 5.295069 47 H 4.008994 4.733385 5.660673 5.994467 5.439584 48 H 2.668674 3.179043 3.942082 4.286199 3.917011 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435484 4.928641 4.897661 0.000000 35 H 2.794233 7.125439 4.732070 3.525414 0.000000 36 H 7.802116 8.839807 8.525024 5.301009 5.200429 37 H 9.088637 8.481663 9.249743 5.693070 6.803281 38 H 11.008776 9.237487 10.896726 7.073181 8.938340 39 H 9.476073 7.437618 9.508760 5.044933 8.090184 40 H 7.150047 6.496141 7.571679 2.796139 5.628845 41 H 3.371672 5.128917 4.093399 3.183356 4.515382 42 H 3.388311 7.799576 4.631033 6.936517 6.026700 43 H 2.134223 7.888154 3.953954 6.557565 4.531529 44 H 2.794352 5.163903 2.704165 3.625319 2.586078 45 H 4.097225 4.597396 3.802839 2.518765 3.093425 46 H 4.291476 7.307735 6.166834 2.638699 3.062680 47 H 4.444624 8.538644 6.761855 3.911809 2.516199 48 H 3.115908 7.775865 5.644770 3.736517 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750642 4.297056 4.959206 2.480373 0.000000 41 H 8.262570 8.872398 10.181832 7.468422 5.552280 42 H 11.069558 12.229773 13.941308 11.687621 9.578428 43 H 9.649581 11.089908 13.089004 11.590459 9.267732 44 H 5.959283 7.005657 8.971300 8.264015 6.072779 45 H 4.826605 5.466942 7.273200 6.602191 4.538062 46 H 5.805941 6.864296 8.441833 6.355362 4.009997 47 H 5.389066 6.971823 8.869959 7.526384 5.130844 48 H 6.710913 8.106941 9.920517 8.073285 5.681881 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957375 4.500019 0.000000 45 H 4.551778 7.167039 6.063526 1.778651 0.000000 46 H 3.526552 6.486312 6.131799 4.755638 4.373536 47 H 4.898590 6.915772 6.024331 4.920832 4.846716 48 H 3.518225 5.189470 4.628748 4.444700 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461040908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000022 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1474. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000080 -0.000003543 -0.000001682 2 9 -0.000001111 -0.000001536 -0.000000392 3 9 0.000001491 0.000003805 0.000001332 4 8 0.000000554 0.000001210 0.000000250 5 7 -0.000002577 0.000000960 0.000001051 6 7 -0.000002487 0.000001743 0.000001525 7 7 -0.000003803 0.000002594 0.000002418 8 7 0.000000574 -0.000001091 -0.000000758 9 7 0.000001111 0.000001251 0.000000137 10 6 -0.000002947 0.000002767 0.000002506 11 6 -0.000003103 0.000001603 0.000001692 12 6 -0.000001720 -0.000000233 0.000000415 13 6 -0.000000002 -0.000000125 0.000000116 14 6 0.000000885 -0.000001245 -0.000000812 15 6 0.000002343 -0.000000997 -0.000001266 16 6 0.000000495 -0.000002095 -0.000001085 17 6 0.000000070 -0.000003495 -0.000001607 18 6 0.000000443 -0.000001892 -0.000000979 19 6 0.000001151 0.000000746 0.000000143 20 6 0.000000590 -0.000001236 -0.000000813 21 6 0.000000033 -0.000001996 -0.000000914 22 6 0.000000032 -0.000001245 -0.000000714 23 6 0.000000902 0.000000020 -0.000000302 24 6 0.000001379 0.000000802 -0.000000173 25 6 0.000001333 0.000000104 -0.000000327 26 6 0.000000202 0.000000547 0.000000225 27 6 0.000000816 0.000001918 0.000000704 28 6 0.000000996 0.000002443 0.000000732 29 6 0.000000452 0.000001649 0.000000641 30 6 -0.000000280 0.000000273 0.000000289 31 6 -0.000000388 -0.000000163 -0.000000058 32 1 -0.000003408 0.000003599 0.000002839 33 1 -0.000002996 0.000001077 0.000001555 34 1 0.000000555 0.000000719 0.000000110 35 1 0.000000237 -0.000002047 -0.000001079 36 1 -0.000000198 -0.000004210 -0.000001932 37 1 -0.000000654 -0.000002985 -0.000001179 38 1 -0.000000334 -0.000001842 -0.000000740 39 1 0.000002087 0.000001784 0.000000191 40 1 0.000001810 0.000000612 -0.000000271 41 1 0.000001225 0.000002638 0.000000856 42 1 0.000000513 0.000002079 0.000000832 43 1 -0.000000730 -0.000000397 0.000000046 44 1 -0.000002243 -0.000001101 0.000000235 45 1 -0.000001832 -0.000000737 0.000000239 46 1 0.000002913 -0.000000138 -0.000000993 47 1 0.000002944 -0.000001949 -0.000001852 48 1 0.000002598 -0.000000645 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000049 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= -7.50D-11 DEPred=-6.90D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00124 0.00157 0.00269 0.00307 0.00401 Eigenvalues --- 0.00672 0.00996 0.01041 0.01319 0.01614 Eigenvalues --- 0.01708 0.01819 0.01909 0.02085 0.02101 Eigenvalues --- 0.02150 0.02156 0.02184 0.02190 0.02204 Eigenvalues --- 0.02209 0.02213 0.02228 0.02232 0.02239 Eigenvalues --- 0.02260 0.02268 0.02280 0.02293 0.02397 Eigenvalues --- 0.02488 0.02548 0.03403 0.04128 0.04569 Eigenvalues --- 0.04822 0.05183 0.05346 0.05557 0.05661 Eigenvalues --- 0.05778 0.06095 0.06530 0.06932 0.07663 Eigenvalues --- 0.07804 0.08427 0.08991 0.09642 0.12615 Eigenvalues --- 0.14981 0.15517 0.15633 0.15881 0.15925 Eigenvalues --- 0.15986 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16021 0.16031 0.16099 0.16896 0.17256 Eigenvalues --- 0.18852 0.19667 0.21155 0.22019 0.22061 Eigenvalues --- 0.22767 0.22892 0.23120 0.23611 0.23963 Eigenvalues --- 0.24581 0.24650 0.24728 0.24913 0.24975 Eigenvalues --- 0.25163 0.25470 0.25835 0.26233 0.26647 Eigenvalues --- 0.28511 0.29331 0.29564 0.30621 0.31460 Eigenvalues --- 0.33241 0.33525 0.34286 0.34521 0.34554 Eigenvalues --- 0.34693 0.34773 0.35008 0.35335 0.35444 Eigenvalues --- 0.35490 0.35519 0.35543 0.35557 0.35582 Eigenvalues --- 0.35658 0.35769 0.36077 0.36194 0.38323 Eigenvalues --- 0.38483 0.38942 0.40426 0.42392 0.42549 Eigenvalues --- 0.43491 0.43825 0.45829 0.46002 0.46430 Eigenvalues --- 0.46614 0.46910 0.47293 0.47460 0.47728 Eigenvalues --- 0.48046 0.49003 0.50070 0.51119 0.52255 Eigenvalues --- 0.53159 0.53668 0.54355 0.56360 0.60186 Eigenvalues --- 0.64834 0.66615 1.30173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.68832648D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79934 0.20066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 -0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 0.00000 1.91374 A22 1.93137 0.00000 -0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91094 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 -0.00000 0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 0.00000 2.11043 A44 2.24644 0.00000 -0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 -0.00000 0.00000 0.00000 2.08147 A51 2.10539 0.00000 0.00000 -0.00000 0.00000 2.10539 A52 2.09766 0.00000 -0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.992930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962860 7.941705 6.658604 2 9 0 -2.021699 10.798212 2.891778 3 9 0 2.340165 9.548762 -0.065738 4 8 0 1.107786 8.410816 4.429562 5 7 0 1.137115 11.162266 5.060782 6 7 0 2.176245 10.890435 5.875282 7 7 0 2.718733 12.534306 4.423059 8 7 0 -0.480993 7.355505 6.489420 9 7 0 3.709314 4.232292 12.048010 10 6 0 3.097566 11.737442 5.457408 11 6 0 1.479965 12.138130 4.199630 12 6 0 -0.086319 10.389867 5.134536 13 6 0 -0.045577 9.171310 4.177169 14 6 0 -1.328647 8.303229 4.362003 15 6 0 -1.298306 7.074204 3.443602 16 6 0 -1.460450 7.856829 5.794846 17 6 0 -2.194782 7.253689 8.031973 18 6 0 -0.875197 7.013579 7.768240 19 6 0 2.936683 4.705241 11.327127 20 6 0 0.108124 6.427770 8.697545 21 6 0 -0.141856 6.379986 10.075019 22 6 0 0.780147 5.813321 10.940734 23 6 0 1.975524 5.291955 10.432132 24 6 0 2.241556 5.342673 9.059766 25 6 0 1.310143 5.908411 8.201738 26 6 0 0.055298 9.666600 2.739412 27 6 0 1.169653 9.361773 1.958933 28 6 0 1.256990 9.855264 0.666162 29 6 0 0.273916 10.652381 0.102188 30 6 0 -0.842610 10.962892 0.872024 31 6 0 -0.929581 10.468173 2.162357 32 1 0 4.074017 11.786725 5.917610 33 1 0 0.802407 12.521203 3.448698 34 1 0 0.991282 7.991010 5.300423 35 1 0 -2.195755 8.921212 4.114649 36 1 0 -2.751475 7.047885 8.934016 37 1 0 -1.055103 6.803964 10.478672 38 1 0 0.585991 5.779366 12.006709 39 1 0 3.170507 4.938075 8.674140 40 1 0 1.505528 5.945675 7.136337 41 1 0 1.963381 8.748356 2.365256 42 1 0 0.385679 11.017525 -0.911559 43 1 0 -1.644746 11.582272 0.488371 44 1 0 -0.932479 11.037357 4.898130 45 1 0 -0.174720 10.048377 6.167507 46 1 0 -0.407974 6.477756 3.652737 47 1 0 -2.184002 6.456652 3.607627 48 1 0 -1.277945 7.380579 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820207 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664639 4.225886 4.798062 0.000000 5 N 5.452966 3.849054 5.507443 2.823079 0.000000 6 N 5.976537 5.150974 6.092838 3.062715 1.347996 7 N 7.640035 5.275465 5.404265 4.427004 2.188766 8 N 2.555762 5.212392 7.465883 2.807297 4.376152 9 N 9.344696 12.640901 13.299711 9.070213 10.171632 10 C 7.251155 5.802713 5.989083 4.010253 2.081227 11 C 6.587505 3.970831 5.063411 3.752900 1.345897 12 C 4.073177 2.990385 5.799839 2.416510 1.448734 13 C 4.022436 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883572 2.439742 3.839579 15 C 3.722840 3.833541 5.628266 2.923684 5.025813 16 C 1.735085 4.170675 7.187054 2.960867 4.267564 17 C 1.717396 6.246215 9.560650 5.022277 5.933505 18 C 2.539891 6.278359 8.839509 4.126895 5.347086 19 C 8.189897 11.526706 12.394068 8.040681 9.175985 20 C 3.985000 7.572571 9.566490 4.811182 6.058079 21 C 4.697757 8.640224 10.910386 6.128381 7.046172 22 C 6.072623 9.873457 11.727302 7.017812 7.956914 23 C 6.756354 10.156455 11.333960 6.819905 8.000930 24 C 6.293369 9.272664 10.048668 5.669014 7.146980 25 C 4.977359 7.950282 9.091989 4.531257 6.123604 26 C 5.238760 2.370164 3.619858 2.354003 2.965822 27 C 6.417256 3.621917 2.346136 2.648048 3.586683 28 C 7.574840 4.073366 1.342717 4.033841 4.586426 29 C 7.798146 3.615651 2.348522 4.944302 5.058928 30 C 6.863493 2.344520 3.606829 4.793038 4.637321 31 C 5.543781 1.354142 4.062138 3.677473 3.626826 32 H 8.053005 6.876814 6.619303 4.733876 3.122419 33 H 6.741850 3.354763 4.852975 4.236819 2.134843 34 H 4.181188 4.770745 5.748196 0.973760 3.183639 35 H 2.831888 2.246961 6.200325 3.357537 4.126198 36 H 2.453792 7.148857 10.638362 6.086179 6.859388 37 H 4.418927 8.628400 11.412552 6.622069 7.290690 38 H 6.772908 10.727107 12.768299 8.038032 8.804843 39 H 7.120560 9.733237 9.916318 5.859282 7.478743 40 H 4.917200 7.348790 8.096218 3.682628 5.626409 41 H 6.584176 4.512205 2.586957 2.259941 3.711541 42 H 8.830671 4.506544 2.587024 5.986981 6.021167 43 H 7.284430 2.556014 4.507962 5.759128 5.368622 44 H 4.099363 2.295438 6.129118 3.358713 2.079730 45 H 3.528876 3.834577 6.740000 2.710514 2.046094 46 H 4.207829 4.674346 5.550712 2.576375 5.129768 47 H 3.481445 4.403171 6.597185 3.915380 5.940057 48 H 4.618363 3.532681 4.883504 3.300179 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464729 6.428691 0.000000 9 N 9.207808 11.315678 7.629617 0.000000 10 C 1.319421 1.359553 5.750870 10.006875 0.000000 11 C 2.202126 1.319630 5.653494 11.360869 2.087867 12 C 2.432790 3.601824 3.346466 10.005933 3.472366 13 C 3.282602 4.360231 2.972077 10.022138 4.254808 14 C 4.611715 5.855512 2.478427 10.051282 5.708335 15 C 5.705190 6.848989 3.166092 10.353191 6.717506 16 C 4.736537 6.420759 1.301190 8.886270 5.995709 17 C 6.081374 8.065470 2.308009 7.753435 7.398741 18 C 5.284373 7.388166 1.381191 6.860739 6.590726 19 C 8.279946 10.440686 6.489054 1.157718 9.161405 20 C 5.670773 7.897866 2.466489 5.386493 6.901295 21 C 6.584491 8.831946 3.731376 4.830818 7.779365 22 C 7.306502 9.560849 4.876782 3.507953 8.398363 23 C 7.221367 9.439966 5.083079 2.596146 8.218951 24 C 6.397098 8.570083 4.250934 3.509539 7.389371 25 C 5.566245 7.756611 2.869544 4.833136 6.686092 26 C 3.978677 4.260550 4.437491 11.381279 4.575071 27 C 4.322942 4.305407 5.222553 11.599609 4.647577 28 C 5.389948 4.840271 6.571127 12.929739 5.466840 29 C 6.083103 5.309303 7.227449 13.990074 6.150507 30 C 5.843913 5.268999 6.685742 13.817512 6.095134 31 C 4.859041 4.763389 5.349151 12.575043 5.355961 32 H 2.099207 2.151594 6.380502 9.735721 1.080589 33 H 3.230348 2.149850 6.130053 12.292450 3.149119 34 H 3.184535 4.939169 1.996291 8.188137 4.300794 35 H 5.108037 6.107516 3.321353 10.945046 6.144379 36 H 6.957260 8.965083 3.350487 7.704954 8.263778 37 H 6.952126 9.151454 4.067915 5.637019 8.172941 38 H 8.139185 10.377357 5.836364 3.485727 9.203262 39 H 6.652274 8.716565 4.893917 3.488759 7.522239 40 H 5.146918 7.227987 2.520395 5.649503 6.236822 41 H 4.117535 4.374760 4.992367 10.825841 4.447742 42 H 7.020220 6.016802 8.302771 15.001212 6.959622 43 H 6.640589 5.952150 7.431855 14.707597 6.870584 44 H 3.261990 3.974657 4.036345 10.907609 4.128459 45 H 2.514258 4.194640 2.729284 9.137444 3.750338 46 H 5.575808 6.859409 2.970277 9.616380 6.573427 47 H 6.619097 7.851090 3.465964 10.531810 7.694374 48 H 6.029971 6.829787 4.171007 11.311879 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756167 2.548380 1.560127 0.000000 15 C 5.825265 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956438 2.519246 1.506546 2.483373 17 C 7.214456 4.761971 4.812054 3.914128 4.678571 18 C 6.674038 4.354084 4.270815 3.670322 4.345709 19 C 10.400533 8.933180 8.942123 8.924769 9.257273 20 C 7.397391 5.332078 5.290032 4.937467 5.477212 21 C 8.384910 6.363223 6.525748 6.143768 6.767201 22 C 9.270137 7.443620 7.596297 7.343456 7.881421 23 C 9.271449 7.635734 7.632746 7.538685 7.920476 24 C 8.389230 6.804454 6.612805 6.601531 6.860767 25 C 7.406423 5.607253 5.355524 5.238504 5.550040 26 C 3.204742 2.505950 1.524018 2.531182 3.008096 27 C 3.581225 3.566356 2.536460 3.624468 3.678048 28 C 4.212670 4.696450 3.806789 4.770070 4.688070 29 C 4.522282 5.052050 4.347541 5.121792 5.142011 30 C 4.224748 4.366845 3.843046 4.414747 4.684289 31 C 3.570035 3.090481 2.553974 3.112022 3.646446 32 H 3.131142 4.457894 5.180791 6.613882 7.562436 33 H 1.081539 2.859105 3.531506 4.813193 5.838050 34 H 4.318467 2.635006 1.931291 2.521940 3.087156 35 H 4.885355 2.765291 2.165576 1.093144 2.160361 36 H 8.138187 5.719086 5.870128 4.950114 5.679528 37 H 8.620109 6.508229 6.806792 6.303671 7.044459 38 H 10.108588 8.302740 8.556043 8.275098 8.863069 39 H 8.644071 7.270334 6.963205 7.082455 7.203601 40 H 6.853568 5.127575 4.644063 4.613842 4.771935 41 H 3.884480 3.816378 2.738217 3.875898 3.821547 42 H 5.345789 6.096884 5.430437 6.173878 6.111711 43 H 4.883261 5.043548 4.687996 5.084985 5.401489 44 H 2.742169 1.091383 2.188267 2.814220 4.237459 45 H 3.313245 1.091540 2.178847 2.763500 4.186623 46 H 5.991931 4.195689 2.767958 2.164035 1.091870 47 H 6.786332 4.711889 3.502371 2.170383 1.092123 48 H 5.787559 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938566 3.764853 2.455698 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761375 10.327938 6.781752 27 C 4.888407 7.255705 6.591167 10.609842 7.425908 28 C 6.138535 8.540380 7.941089 11.958273 8.807424 29 C 6.574913 8.973687 8.563276 12.979140 9.578883 30 C 5.853505 8.176271 7.947070 12.757368 9.094504 31 C 4.505099 6.810729 6.585067 11.495756 7.753088 32 H 6.788923 8.019775 7.120567 8.983531 7.223209 33 H 5.690458 7.598438 7.197689 11.301064 8.072320 34 H 2.504685 4.260988 3.244879 7.134566 3.842412 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736323 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405574 40 H 3.774803 4.025588 2.684692 4.598870 2.150006 41 H 4.927426 7.185821 6.345015 9.879738 6.994640 42 H 7.640291 10.040518 9.641592 14.004927 10.652595 43 H 6.486259 8.714648 8.629116 13.629442 9.850482 44 H 3.346432 5.072526 4.942833 9.818254 6.063555 45 H 2.568046 3.920098 3.501859 8.053050 4.426047 46 H 2.756479 4.792959 4.176454 8.557149 5.071385 47 H 2.695913 4.495577 4.397026 9.427595 5.582288 48 H 3.437557 5.712126 5.400464 10.232177 6.522798 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090371 9.055535 7.963851 6.748008 27 C 8.745397 9.665194 9.434403 8.229457 7.135689 28 C 10.127236 11.051313 10.803437 9.580471 8.506784 29 C 10.857421 11.880524 11.761691 10.597301 9.443608 30 C 10.304814 11.424987 11.467217 10.398944 9.160067 31 C 8.941141 10.082199 10.179492 9.159755 7.891889 32 H 8.018133 8.471299 8.183314 7.399788 6.885551 33 H 9.083739 10.056181 10.119614 9.224235 8.159547 34 H 5.164898 6.049795 5.881162 4.765452 3.585599 35 H 6.797230 8.069102 8.395336 7.546512 6.170299 36 H 2.925421 4.245400 5.260433 5.277681 4.281515 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140749 8.776180 7.516150 6.523536 42 H 11.936915 12.950529 12.805822 11.622200 10.488558 43 H 11.010280 12.182479 12.310679 11.291800 10.020983 44 H 7.008307 8.169254 8.490660 7.734541 6.499943 45 H 5.359741 6.452222 6.740484 6.028864 4.845847 46 H 6.428536 7.414041 7.283363 6.127347 4.895864 47 H 6.782580 7.935648 8.076636 7.110016 5.797885 48 H 7.827480 8.928376 8.918381 7.807342 6.525320 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544905 5.476024 6.264494 7.038938 7.092944 33 H 3.034802 3.512302 3.880255 3.869229 3.431278 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741189 4.020843 4.968497 5.019568 4.063751 36 H 7.287575 8.329532 9.607631 10.007326 9.163337 37 H 8.326093 9.169400 10.532880 11.146660 10.470412 38 H 10.063548 10.683263 12.069432 12.867062 12.364912 39 H 8.202711 8.286527 9.589995 10.701490 10.643145 40 H 5.939814 6.211928 7.563717 8.552731 8.362286 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983142 4.909243 4.960308 4.027796 45 H 3.456949 4.471114 5.687871 6.111808 5.415215 46 H 3.349255 3.698032 4.806173 5.522578 5.295065 47 H 4.008993 4.733384 5.660672 5.994464 5.439582 48 H 2.668673 3.179043 3.942080 4.286196 3.917008 31 32 33 34 35 31 C 0.000000 32 H 6.393474 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928654 4.897674 0.000000 35 H 2.794231 7.125439 4.732061 3.525414 0.000000 36 H 7.802117 8.839834 8.525022 5.301011 5.200430 37 H 9.088635 8.481691 9.249741 5.693070 6.803280 38 H 11.008776 9.237523 10.896732 7.073182 8.938340 39 H 9.476077 7.437661 9.508784 5.044938 8.090186 40 H 7.150051 6.496175 7.571699 2.796145 5.628847 41 H 3.371672 5.128907 4.093420 3.183356 4.515382 42 H 3.388311 7.799554 4.631042 6.936517 6.026699 43 H 2.134222 7.888136 3.953946 6.557564 4.531528 44 H 2.794357 5.163904 2.704161 3.625317 2.586073 45 H 4.097228 4.597398 3.802837 2.518761 3.093430 46 H 4.291473 7.307739 6.166840 2.638697 3.062679 47 H 4.444623 8.538648 6.761855 3.911808 2.516200 48 H 3.115906 7.775863 5.644773 3.736517 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750641 4.297057 4.959206 2.480373 0.000000 41 H 8.262571 8.872397 10.181833 7.468427 5.552284 42 H 11.069558 12.229772 13.941308 11.687626 9.578432 43 H 9.649582 11.089907 13.089004 11.590463 9.267735 44 H 5.959279 7.005649 8.971294 8.264017 6.072781 45 H 4.826613 5.466941 7.273199 6.602192 4.538064 46 H 5.805940 6.864297 8.441834 6.355362 4.009996 47 H 5.389062 6.971822 8.869958 7.526380 5.130841 48 H 6.710911 8.106941 9.920517 8.073286 5.681882 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957383 4.500025 0.000000 45 H 4.551774 7.167040 6.063530 1.778651 0.000000 46 H 3.526551 6.486308 6.131795 4.755636 4.373536 47 H 4.898590 6.915769 6.024328 4.920829 4.846719 48 H 3.518226 5.189467 4.628744 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456582867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000001 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1453 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2425 2168. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000005 -0.000003742 -0.000001756 2 9 -0.000001063 -0.000001529 -0.000000377 3 9 0.000001584 0.000003777 0.000001273 4 8 0.000000610 0.000001105 0.000000342 5 7 -0.000002545 0.000000880 0.000001227 6 7 -0.000002593 0.000001877 0.000001699 7 7 -0.000003441 0.000002652 0.000002355 8 7 0.000000666 -0.000001113 -0.000000809 9 7 0.000001207 0.000001311 0.000000232 10 6 -0.000003181 0.000002749 0.000002363 11 6 -0.000002986 0.000001501 0.000001701 12 6 -0.000001707 -0.000000343 0.000000399 13 6 -0.000000070 0.000000037 -0.000000004 14 6 0.000000744 -0.000001281 -0.000000837 15 6 0.000002391 -0.000000990 -0.000001222 16 6 0.000000569 -0.000001921 -0.000001056 17 6 0.000000053 -0.000003311 -0.000001591 18 6 0.000000391 -0.000001976 -0.000001037 19 6 0.000000885 0.000000771 -0.000000139 20 6 0.000000575 -0.000001269 -0.000000808 21 6 -0.000000030 -0.000001989 -0.000000850 22 6 0.000000246 -0.000001377 -0.000000706 23 6 0.000000953 0.000000027 -0.000000217 24 6 0.000001479 0.000000757 0.000000057 25 6 0.000001354 0.000000096 -0.000000377 26 6 0.000000147 0.000000580 0.000000230 27 6 0.000000808 0.000001949 0.000000676 28 6 0.000000919 0.000002457 0.000000868 29 6 0.000000419 0.000001656 0.000000640 30 6 -0.000000278 0.000000286 0.000000237 31 6 -0.000000392 -0.000000199 0.000000025 32 1 -0.000003490 0.000003611 0.000002808 33 1 -0.000003055 0.000001101 0.000001453 34 1 0.000000605 0.000000705 0.000000140 35 1 0.000000238 -0.000002087 -0.000001065 36 1 -0.000000164 -0.000004179 -0.000001926 37 1 -0.000000668 -0.000003000 -0.000001212 38 1 -0.000000357 -0.000001843 -0.000000788 39 1 0.000002050 0.000001842 0.000000187 40 1 0.000001791 0.000000651 -0.000000287 41 1 0.000001235 0.000002619 0.000000835 42 1 0.000000509 0.000002094 0.000000825 43 1 -0.000000711 -0.000000387 0.000000041 44 1 -0.000002253 -0.000001070 0.000000175 45 1 -0.000001865 -0.000000751 0.000000248 46 1 0.000002902 -0.000000165 -0.000001003 47 1 0.000002940 -0.000001933 -0.000001850 48 1 0.000002587 -0.000000635 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004179 RMS 0.000001582 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 0.000000053 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 38 64 DE= 4.77D-11 DEPred=-4.99D-12 R=-9.56D+00 Trust test=-9.56D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00107 0.00189 0.00239 0.00350 0.00421 Eigenvalues --- 0.00641 0.00978 0.01056 0.01360 0.01614 Eigenvalues --- 0.01707 0.01819 0.01905 0.02064 0.02097 Eigenvalues --- 0.02150 0.02156 0.02182 0.02189 0.02198 Eigenvalues --- 0.02204 0.02213 0.02230 0.02233 0.02235 Eigenvalues --- 0.02260 0.02268 0.02282 0.02293 0.02400 Eigenvalues --- 0.02490 0.02550 0.03449 0.04024 0.04562 Eigenvalues --- 0.04796 0.05085 0.05325 0.05500 0.05662 Eigenvalues --- 0.05801 0.06159 0.06436 0.06903 0.07684 Eigenvalues --- 0.07952 0.08353 0.08836 0.09447 0.12678 Eigenvalues --- 0.14067 0.15379 0.15633 0.15880 0.15928 Eigenvalues --- 0.15956 0.15999 0.16001 0.16005 0.16008 Eigenvalues --- 0.16017 0.16030 0.16067 0.16931 0.17188 Eigenvalues --- 0.18686 0.19559 0.20680 0.21975 0.22017 Eigenvalues --- 0.22666 0.22833 0.23078 0.23583 0.23884 Eigenvalues --- 0.24510 0.24679 0.24807 0.24952 0.24983 Eigenvalues --- 0.25413 0.25535 0.25830 0.26201 0.26544 Eigenvalues --- 0.27647 0.29135 0.29415 0.29913 0.30678 Eigenvalues --- 0.32971 0.33208 0.34322 0.34505 0.34562 Eigenvalues --- 0.34670 0.34854 0.35036 0.35351 0.35449 Eigenvalues --- 0.35490 0.35505 0.35542 0.35557 0.35592 Eigenvalues --- 0.35661 0.35767 0.36033 0.36116 0.38024 Eigenvalues --- 0.38777 0.39522 0.40747 0.42442 0.42539 Eigenvalues --- 0.43396 0.43634 0.45833 0.45984 0.46265 Eigenvalues --- 0.46390 0.46855 0.47356 0.47389 0.47763 Eigenvalues --- 0.48041 0.48540 0.50167 0.51592 0.52712 Eigenvalues --- 0.53436 0.53691 0.54950 0.56556 0.59747 Eigenvalues --- 0.64658 0.65984 1.29752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.64450824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06913074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94822 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87997 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06333 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56203 A2 1.87122 -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 0.000044 0.000004 NO Predicted change in Energy=-3.170851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962869 7.941699 6.658600 2 9 0 -2.021715 10.798213 2.891772 3 9 0 2.340155 9.548776 -0.065740 4 8 0 1.107768 8.410810 4.429546 5 7 0 1.137129 11.162233 5.060790 6 7 0 2.176217 10.890408 5.875344 7 7 0 2.718802 12.534219 4.423087 8 7 0 -0.481000 7.355509 6.489415 9 7 0 3.709350 4.232359 12.048009 10 6 0 3.097572 11.737384 5.457482 11 6 0 1.480033 12.138066 4.199624 12 6 0 -0.086327 10.389864 5.134527 13 6 0 -0.045594 9.171307 4.177158 14 6 0 -1.328665 8.303226 4.361997 15 6 0 -1.298328 7.074203 3.443595 16 6 0 -1.460458 7.856829 5.794841 17 6 0 -2.194785 7.253692 8.031969 18 6 0 -0.875200 7.013582 7.768236 19 6 0 2.936710 4.705289 11.327123 20 6 0 0.108126 6.427780 8.697541 21 6 0 -0.141870 6.379956 10.075011 22 6 0 0.780141 5.813302 10.940725 23 6 0 1.975542 5.291987 10.432127 24 6 0 2.241589 5.342743 9.059765 25 6 0 1.310167 5.908470 8.201739 26 6 0 0.055280 9.666600 2.739405 27 6 0 1.169637 9.361777 1.958926 28 6 0 1.256978 9.855275 0.666159 29 6 0 0.273906 10.652395 0.102187 30 6 0 -0.842621 10.962904 0.872022 31 6 0 -0.929596 10.468179 2.162352 32 1 0 4.074006 11.786661 5.917721 33 1 0 0.802513 12.521124 3.448651 34 1 0 0.991271 7.991008 5.300410 35 1 0 -2.195775 8.921209 4.114649 36 1 0 -2.751477 7.047894 8.934014 37 1 0 -1.055136 6.803891 10.478662 38 1 0 0.585972 5.779316 12.006696 39 1 0 3.170558 4.938185 8.674141 40 1 0 1.505565 5.945763 7.136341 41 1 0 1.963364 8.748355 2.365246 42 1 0 0.385671 11.017545 -0.911558 43 1 0 -1.644755 11.582288 0.488369 44 1 0 -0.932468 11.037374 4.898110 45 1 0 -0.174745 10.048377 6.167497 46 1 0 -0.408006 6.477742 3.652735 47 1 0 -2.184034 6.456662 3.607612 48 1 0 -1.277957 7.380582 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820211 0.000000 3 F 8.713295 5.416077 0.000000 4 O 4.664637 4.225886 4.798056 0.000000 5 N 5.452965 3.849084 5.507434 2.823059 0.000000 6 N 5.976503 5.151003 6.092892 3.062731 1.347995 7 N 7.640036 5.275523 5.404240 4.426960 2.188767 8 N 2.555762 5.212394 7.465882 2.807295 4.376124 9 N 9.344701 12.640895 13.299696 9.070207 10.171564 10 C 7.251128 5.802759 5.989129 4.010245 2.081225 11 C 6.587522 3.970884 5.063355 3.752850 1.345897 12 C 4.073182 2.990388 5.799829 2.416510 1.448736 13 C 4.022435 2.864279 4.882260 1.404386 2.478594 14 C 2.841779 2.977724 5.883579 2.439743 3.839580 15 C 3.722835 3.833543 5.628278 2.923682 5.025810 16 C 1.735085 4.170678 7.187055 2.960863 4.267550 17 C 1.717396 6.246215 9.560648 5.022274 5.933486 18 C 2.539893 6.278362 8.839508 4.126895 5.347059 19 C 8.189902 11.526701 12.394054 8.040676 9.175922 20 C 3.985002 7.572573 9.566487 4.811182 6.058041 21 C 4.697759 8.640239 10.910394 6.128395 7.046164 22 C 6.072627 9.873468 11.727305 7.017823 7.956893 23 C 6.756358 10.156453 11.333949 6.819902 8.000874 24 C 6.293374 9.272651 10.048646 5.668996 7.146895 25 C 4.977363 7.950269 9.091970 4.531237 6.123523 26 C 5.238759 2.370163 3.619858 2.354000 2.965830 27 C 6.417255 3.621917 2.346136 2.648043 3.586678 28 C 7.574842 4.073366 1.342718 4.033835 4.586424 29 C 7.798150 3.615650 2.348523 4.944297 5.058936 30 C 6.863499 2.344520 3.606830 4.793035 4.637340 31 C 5.543784 1.354142 4.062139 3.677470 3.626845 32 H 8.052966 6.876861 6.619379 4.733879 3.122417 33 H 6.741885 3.354818 4.852849 4.236746 2.134841 34 H 4.181188 4.770747 5.748191 0.973760 3.183608 35 H 2.831883 2.246969 6.200335 3.357539 4.126212 36 H 2.453790 7.148855 10.638360 6.086176 6.859366 37 H 4.418928 8.628429 11.412573 6.622096 7.290714 38 H 6.772910 10.727125 12.768309 8.038049 8.804839 39 H 7.120564 9.733212 9.916282 5.859250 7.478631 40 H 4.917205 7.348765 8.096185 3.682585 5.626297 41 H 6.584175 4.512206 2.586956 2.259937 3.711527 42 H 8.830676 4.506543 2.587025 5.986976 6.021176 43 H 7.284440 2.556017 4.507961 5.759126 5.368646 44 H 4.099397 2.295440 6.129094 3.358713 2.079733 45 H 3.528868 3.834569 6.739998 2.710524 2.046091 46 H 4.207817 4.674355 5.550738 2.576384 5.129768 47 H 3.481444 4.403163 6.597194 3.915384 5.940055 48 H 4.618361 3.532681 4.883510 3.300166 5.219024 6 7 8 9 10 6 N 0.000000 7 N 2.259549 0.000000 8 N 4.464684 6.428646 0.000000 9 N 9.207709 11.315542 7.629617 0.000000 10 C 1.319421 1.359554 5.750817 10.006733 0.000000 11 C 2.202126 1.319629 5.653463 11.360775 2.087866 12 C 2.432789 3.601826 3.346461 10.005912 3.472366 13 C 3.282619 4.360223 2.972076 10.022131 4.254818 14 C 4.611717 5.855513 2.478429 10.051285 5.708336 15 C 5.705199 6.848979 3.166098 10.353205 6.717510 16 C 4.736506 6.420740 1.301190 8.886271 5.995678 17 C 6.081316 8.065441 2.308008 7.753441 7.398684 18 C 5.284313 7.388119 1.381192 6.860740 6.590660 19 C 8.279852 10.440562 6.489054 1.157718 9.161273 20 C 5.670701 7.897796 2.466489 5.386495 6.901207 21 C 6.584444 8.831910 3.731382 4.830816 7.779305 22 C 7.306444 9.560792 4.876786 3.507951 8.398285 23 C 7.221278 9.439858 5.083079 2.596147 8.218831 24 C 6.396984 8.569938 4.250931 3.509540 7.389220 25 C 5.566136 7.756482 2.869539 4.833138 6.685955 26 C 3.978717 4.260560 4.437490 11.381270 4.575110 27 C 4.322990 4.305391 5.222552 11.599597 4.647616 28 C 5.390000 4.840266 6.571127 12.929726 5.466890 29 C 6.083156 5.309328 7.227450 13.990061 6.150568 30 C 5.843960 5.269044 6.685744 13.817502 6.095194 31 C 4.859080 4.763429 5.349152 12.575034 5.356010 32 H 2.099207 2.151593 6.380441 9.735548 1.080589 33 H 3.230346 2.149851 6.130027 12.292367 3.149119 34 H 3.184520 4.939112 1.996290 8.188131 4.300756 35 H 5.108044 6.107540 3.321353 10.945045 6.144393 36 H 6.957194 8.965053 3.350486 7.704964 8.263713 37 H 6.952108 9.151462 4.067925 5.637017 8.172918 38 H 8.139141 10.377322 5.836369 3.485724 9.203201 39 H 6.652138 8.716380 4.893910 3.488763 7.522056 40 H 5.146785 7.227824 2.520384 5.649504 6.236659 41 H 4.117583 4.374719 4.992365 10.825829 4.447769 42 H 7.020275 6.016830 8.302772 15.001199 6.959687 43 H 6.640635 5.952211 7.431860 14.707589 6.870648 44 H 3.261980 3.974666 4.036361 10.907601 4.128455 45 H 2.514238 4.194638 2.729279 9.137433 3.750323 46 H 5.575824 6.859394 2.970279 9.616391 6.573432 47 H 6.619102 7.851083 3.465983 10.531847 7.694375 48 H 6.029984 6.829778 4.171008 11.311886 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526606 0.000000 13 C 3.336121 1.550192 0.000000 14 C 4.756170 2.548385 1.560129 0.000000 15 C 5.825254 3.914308 2.550550 1.534562 0.000000 16 C 5.433249 2.956437 2.519244 1.506546 2.483374 17 C 7.214449 4.761969 4.812052 3.914126 4.678571 18 C 6.674013 4.354082 4.270815 3.670324 4.345715 19 C 10.400448 8.933163 8.942117 8.924772 9.257285 20 C 7.397348 5.332073 5.290032 4.937470 5.477219 21 C 8.384901 6.363241 6.525762 6.143775 6.767204 22 C 9.270110 7.443630 7.596307 7.343463 7.881425 23 C 9.271376 7.635720 7.632742 7.538688 7.920486 24 C 8.389121 6.804420 6.612788 6.601530 6.860783 25 C 7.406325 5.607217 5.355506 5.238502 5.550055 26 C 3.204731 2.505947 1.524016 2.531185 3.008100 27 C 3.581180 3.566350 2.536458 3.624472 3.678055 28 C 4.212631 4.696441 3.806786 4.770076 4.688081 29 C 4.522273 5.052043 4.347539 5.121798 5.142022 30 C 4.224767 4.366841 3.843045 4.414754 4.684298 31 C 3.570058 3.090478 2.553973 3.112027 3.646453 32 H 3.131141 4.457893 5.180806 6.613884 7.562443 33 H 1.081539 2.859105 3.531470 4.813189 5.838023 34 H 4.318415 2.635004 1.931293 2.521944 3.087161 35 H 4.885382 2.765298 2.165580 1.093144 2.160360 36 H 8.138180 5.719082 5.870125 4.950110 5.679528 37 H 8.620141 6.508270 6.806820 6.303683 7.044458 38 H 10.108582 8.302762 8.556059 8.275106 8.863071 39 H 8.643926 7.270281 6.963176 7.082450 7.203620 40 H 6.853435 5.127516 4.644028 4.613835 4.771957 41 H 3.884416 3.816373 2.738216 3.875901 3.821552 42 H 5.345781 6.096876 5.430434 6.173885 6.111723 43 H 4.883298 5.043546 4.687996 5.084993 5.401500 44 H 2.742183 1.091383 2.188269 2.814241 4.237475 45 H 3.313248 1.091540 2.178849 2.763497 4.186621 46 H 5.991915 4.195698 2.767969 2.164037 1.091870 47 H 6.786326 4.711892 3.502372 2.170381 1.092123 48 H 5.787542 4.240161 2.810752 2.172930 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430587 0.000000 18 C 2.224384 1.366935 0.000000 19 C 7.737793 6.609436 5.703030 0.000000 20 C 3.595596 2.535452 1.474348 4.228778 0.000000 21 C 4.715897 3.025210 2.502092 3.721552 1.400788 22 C 5.972974 4.402928 3.774323 2.455155 2.420963 23 C 6.315769 5.196217 4.264614 1.438429 2.790350 24 C 5.539451 4.938574 3.764854 2.455698 2.420780 25 C 4.155193 3.758076 2.486972 3.723078 1.400145 26 C 3.861142 6.236678 5.761375 10.327930 6.781750 27 C 4.888406 7.255702 6.591166 10.609832 7.425906 28 C 6.138536 8.540378 7.941089 11.958261 8.807422 29 C 6.574916 8.973688 8.563277 12.979129 9.578882 30 C 5.853509 8.176273 7.947073 12.757359 9.094505 31 C 4.505101 6.810729 6.585069 11.495749 7.753088 32 H 6.788886 8.019701 7.120487 8.983368 7.223103 33 H 5.690456 7.598450 7.197677 11.300991 8.072290 34 H 2.504684 4.260986 3.244879 7.134560 3.842411 35 H 2.120528 4.257465 4.328008 9.804905 5.703337 36 H 3.489343 1.079789 2.209214 6.600775 2.935607 37 H 4.817795 2.736317 2.724474 4.588993 2.160332 38 H 6.862295 5.069996 4.650052 2.672325 3.405782 39 H 6.185077 5.878849 4.636389 2.673432 3.405574 40 H 3.774797 4.025596 2.684693 4.598870 2.150005 41 H 4.927423 7.185818 6.345013 9.879728 6.994636 42 H 7.640294 10.040519 9.641594 14.004916 10.652594 43 H 6.486266 8.714654 8.629123 13.629436 9.850485 44 H 3.346455 5.072551 4.942854 9.818251 6.063569 45 H 2.568037 3.920087 3.501854 8.053042 4.426044 46 H 2.756475 4.792950 4.176451 8.557157 5.071386 47 H 2.695923 4.495588 4.397045 9.427628 5.582312 48 H 3.437557 5.712126 5.400466 10.232182 6.522801 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416580 2.791421 2.407780 1.387012 0.000000 26 C 8.040647 9.090378 9.055529 7.963833 6.747990 27 C 8.745406 9.665200 9.434395 8.229437 7.135670 28 C 10.127245 11.051318 10.803428 9.580450 8.506765 29 C 10.857432 11.880531 11.761684 10.597283 9.443591 30 C 10.304827 11.424996 11.467211 10.398928 9.160052 31 C 8.941154 10.082207 10.179487 9.159739 7.891874 32 H 8.018050 8.471195 8.183166 7.399613 6.885396 33 H 9.083746 10.056170 10.119553 9.224137 8.159458 34 H 5.164911 6.049804 5.881158 4.765433 3.585578 35 H 6.797235 8.069106 8.395336 7.546509 6.170294 36 H 2.925416 4.245401 5.260442 5.277694 4.281526 37 H 1.084764 2.136121 3.387186 3.875129 3.403061 38 H 2.149868 1.084044 2.155843 3.408235 3.875415 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875193 3.392713 2.145909 1.083809 41 H 8.335574 9.140755 8.776172 7.516129 6.523516 42 H 11.936927 12.950535 12.805814 11.622181 10.488542 43 H 11.010296 12.182490 12.310676 11.291786 10.020971 44 H 7.008344 8.169281 8.490662 7.734523 6.499926 45 H 5.359763 6.452238 6.740478 6.028837 4.845817 46 H 6.428531 7.414039 7.283369 6.127361 4.895878 47 H 6.782593 7.935666 8.076666 7.110059 5.797927 48 H 7.827481 8.928378 8.918385 7.807349 6.525327 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823917 2.432182 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381657 2.719440 2.393039 1.384655 32 H 5.544954 5.476083 6.264567 7.039018 7.093017 33 H 3.034748 3.512198 3.880148 3.869160 3.431258 34 H 3.200380 3.616122 5.002237 5.883802 5.639676 35 H 2.741196 4.020851 4.968507 5.019580 4.063763 36 H 7.287571 8.329529 9.607629 10.007325 9.163337 37 H 8.326117 9.169422 10.532902 11.146685 10.470439 38 H 10.063563 10.683276 12.069444 12.867076 12.364927 39 H 8.202680 8.286493 9.589960 10.701458 10.643116 40 H 5.939781 6.211894 7.563685 8.552701 8.362259 41 H 2.150338 1.082305 2.147359 3.406035 3.873951 42 H 3.906884 3.405268 2.144584 1.083284 2.166298 43 H 3.409860 3.874792 3.381455 2.166817 1.083626 44 H 2.741291 3.983124 4.909219 4.960285 4.027778 45 H 3.456947 4.471113 5.687867 6.111801 5.415207 46 H 3.349272 3.698054 4.806198 5.522601 5.295086 47 H 4.008992 4.733389 5.660678 5.994468 5.439582 48 H 2.668668 3.179041 3.942085 4.286204 3.917016 31 32 33 34 35 31 C 0.000000 32 H 6.393531 0.000000 33 H 2.978146 4.163942 0.000000 34 H 4.435483 4.928622 4.897611 0.000000 35 H 2.794242 7.125451 4.732090 3.525417 0.000000 36 H 7.802115 8.839749 8.525040 5.301010 5.200423 37 H 9.088662 8.481644 9.249793 5.693095 6.803290 38 H 11.008791 9.237435 10.896743 7.073197 8.938346 39 H 9.476048 7.437452 9.508646 5.044906 8.090178 40 H 7.150022 6.496000 7.571572 2.796098 5.628838 41 H 3.371673 5.128957 4.093303 3.183352 4.515388 42 H 3.388311 7.799642 4.630975 6.936514 6.026711 43 H 2.134224 7.888211 3.953961 6.557566 4.531542 44 H 2.794344 5.163897 2.704183 3.625323 2.586099 45 H 4.097220 4.597381 3.802845 2.518770 3.093421 46 H 4.291489 7.307751 6.166804 2.638708 3.062681 47 H 4.444621 8.538652 6.761837 3.911821 2.516191 48 H 3.115909 7.775879 5.644734 3.736511 2.484347 36 37 38 39 40 36 H 0.000000 37 H 2.307172 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291971 4.959199 4.300408 0.000000 40 H 4.750655 4.297056 4.959205 2.480372 0.000000 41 H 8.262567 8.872419 10.181845 7.468392 5.552247 42 H 11.069558 12.229796 13.941322 11.687594 9.578403 43 H 9.649585 11.089937 13.089022 11.590436 9.267711 44 H 5.959301 7.005711 8.971334 8.263979 6.072741 45 H 4.826600 5.466985 7.273227 6.602150 4.538011 46 H 5.805931 6.864287 8.441828 6.355381 4.010021 47 H 5.389074 6.971823 8.869969 7.526430 5.130896 48 H 6.710912 8.106941 9.920517 8.073294 5.681892 41 42 43 44 45 41 H 0.000000 42 H 4.286698 0.000000 43 H 4.957052 2.530090 0.000000 44 H 4.476701 5.957358 4.500011 0.000000 45 H 4.551778 7.167033 6.063523 1.778652 0.000000 46 H 3.526571 6.486332 6.131815 4.755656 4.373542 47 H 4.898596 6.915774 6.024329 4.920846 4.846718 48 H 3.518220 5.189476 4.628755 4.444705 4.750101 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722636 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9470368017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000008 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000510 -0.000003466 -0.000001457 2 9 -0.000001248 -0.000001469 -0.000000028 3 9 0.000001237 0.000003863 0.000001446 4 8 0.000000760 0.000000877 0.000000945 5 7 -0.000004569 0.000001245 0.000001710 6 7 -0.000001982 0.000002058 0.000001632 7 7 -0.000004082 0.000003091 0.000004244 8 7 0.000000805 -0.000001024 -0.000000873 9 7 0.000000939 0.000001198 -0.000000063 10 6 -0.000001762 0.000002618 0.000001161 11 6 -0.000003323 0.000000049 0.000000786 12 6 -0.000000375 -0.000000010 0.000000003 13 6 -0.000000708 -0.000000686 0.000001013 14 6 0.000002504 -0.000000173 -0.000000662 15 6 0.000001499 -0.000001227 -0.000001196 16 6 -0.000000329 -0.000002857 -0.000000654 17 6 -0.000000339 -0.000003810 -0.000001141 18 6 0.000000401 -0.000001461 -0.000001706 19 6 0.000001109 0.000000993 0.000000135 20 6 0.000000243 -0.000000983 -0.000000496 21 6 0.000000062 -0.000002140 -0.000000688 22 6 -0.000000285 -0.000000983 -0.000001027 23 6 0.000001317 -0.000000348 0.000000282 24 6 0.000000631 0.000001222 -0.000000822 25 6 0.000002307 -0.000000304 -0.000000476 26 6 0.000000467 0.000000808 -0.000000678 27 6 0.000000974 0.000001589 0.000000927 28 6 0.000000927 0.000002549 0.000000145 29 6 0.000000716 0.000001766 0.000000479 30 6 -0.000000144 0.000000138 0.000000553 31 6 -0.000000402 -0.000000289 -0.000000758 32 1 -0.000003445 0.000003542 0.000002989 33 1 -0.000002906 0.000001515 0.000001353 34 1 0.000000375 0.000000953 -0.000000273 35 1 0.000000299 -0.000001872 -0.000001231 36 1 -0.000000190 -0.000004345 -0.000001852 37 1 -0.000000680 -0.000002891 -0.000001137 38 1 -0.000000375 -0.000001836 -0.000000660 39 1 0.000002242 0.000001697 0.000000180 40 1 0.000001796 0.000000587 -0.000000286 41 1 0.000001015 0.000002835 0.000000911 42 1 0.000000593 0.000002052 0.000000879 43 1 -0.000000921 -0.000000380 0.000000189 44 1 -0.000002574 -0.000001235 0.000000184 45 1 -0.000002115 -0.000000740 0.000000291 46 1 0.000003145 0.000000019 -0.000000988 47 1 0.000003159 -0.000001942 -0.000001871 48 1 0.000002723 -0.000000794 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004569 RMS 0.000001662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001182 RMS 0.000000273 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 32 38 53 58 62 65 DE= 5.96D-11 DEPred=-3.17D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00102 0.00241 0.00274 0.00409 0.00549 Eigenvalues --- 0.00694 0.00939 0.01036 0.01282 0.01611 Eigenvalues --- 0.01716 0.01820 0.01908 0.02087 0.02103 Eigenvalues --- 0.02151 0.02159 0.02188 0.02192 0.02201 Eigenvalues --- 0.02212 0.02216 0.02227 0.02232 0.02238 Eigenvalues --- 0.02261 0.02266 0.02287 0.02300 0.02401 Eigenvalues --- 0.02488 0.02557 0.03418 0.04214 0.04563 Eigenvalues --- 0.04785 0.05131 0.05365 0.05525 0.05663 Eigenvalues --- 0.05827 0.06079 0.06550 0.06958 0.07694 Eigenvalues --- 0.07998 0.08307 0.08755 0.09505 0.12583 Eigenvalues --- 0.14608 0.15376 0.15641 0.15867 0.15914 Eigenvalues --- 0.15982 0.15999 0.16002 0.16004 0.16005 Eigenvalues --- 0.16018 0.16030 0.16084 0.16944 0.17160 Eigenvalues --- 0.18880 0.19442 0.20948 0.21930 0.22018 Eigenvalues --- 0.22637 0.22859 0.23133 0.23642 0.23967 Eigenvalues --- 0.24542 0.24631 0.24818 0.24926 0.24966 Eigenvalues --- 0.25200 0.25438 0.25853 0.26166 0.26853 Eigenvalues --- 0.28432 0.29315 0.29602 0.30599 0.30719 Eigenvalues --- 0.33219 0.33836 0.34290 0.34528 0.34549 Eigenvalues --- 0.34663 0.34807 0.34997 0.35332 0.35434 Eigenvalues --- 0.35491 0.35506 0.35544 0.35553 0.35588 Eigenvalues --- 0.35647 0.35756 0.36101 0.36227 0.37972 Eigenvalues --- 0.38427 0.39085 0.40433 0.42344 0.42545 Eigenvalues --- 0.43331 0.43498 0.45828 0.45987 0.46330 Eigenvalues --- 0.46449 0.46870 0.47300 0.47389 0.47716 Eigenvalues --- 0.48029 0.48815 0.50112 0.51569 0.52013 Eigenvalues --- 0.52927 0.53640 0.54234 0.56140 0.59934 Eigenvalues --- 0.64814 0.66724 1.29772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-8.04034459D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02422692D-03 Quartic linear search produced a step of -0.70144. Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94822 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87997 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56203 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 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0.00401 D101 -3.10954 -0.00000 -0.00000 0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02119 0.00000 0.00001 -0.00000 0.00000 -0.02118 D106 3.10763 -0.00000 0.00000 -0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D115 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D116 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 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=-9.123038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941693 6.658602 2 9 0 -2.021704 10.798216 2.891774 3 9 0 2.340159 9.548758 -0.065739 4 8 0 1.107777 8.410816 4.429560 5 7 0 1.137120 11.162254 5.060789 6 7 0 2.176228 10.890429 5.875319 7 7 0 2.718771 12.534258 4.423071 8 7 0 -0.480997 7.355511 6.489419 9 7 0 3.709335 4.232325 12.048004 10 6 0 3.097570 11.737413 5.457447 11 6 0 1.480002 12.138094 4.199623 12 6 0 -0.086325 10.389870 5.134532 13 6 0 -0.045586 9.171311 4.177166 14 6 0 -1.328656 8.303233 4.362003 15 6 0 -1.298322 7.074211 3.443599 16 6 0 -1.460457 7.856830 5.794845 17 6 0 -2.194787 7.253678 8.031969 18 6 0 -0.875200 7.013578 7.768238 19 6 0 2.936699 4.705267 11.327123 20 6 0 0.108125 6.427775 8.697542 21 6 0 -0.141863 6.379968 10.075014 22 6 0 0.780145 5.813310 10.940728 23 6 0 1.975535 5.291973 10.432128 24 6 0 2.241575 5.342713 9.059764 25 6 0 1.310158 5.908444 8.201737 26 6 0 0.055291 9.666600 2.739410 27 6 0 1.169645 9.361771 1.958931 28 6 0 1.256984 9.855263 0.666161 29 6 0 0.273913 10.652383 0.102186 30 6 0 -0.842613 10.962896 0.872022 31 6 0 -0.929587 10.468176 2.162354 32 1 0 4.074012 11.786694 5.917670 33 1 0 0.802468 12.521159 3.448666 34 1 0 0.991272 7.991012 5.300422 35 1 0 -2.195764 8.921220 4.114654 36 1 0 -2.751480 7.047869 8.934012 37 1 0 -1.055121 6.803923 10.478667 38 1 0 0.585982 5.779338 12.006701 39 1 0 3.170536 4.938137 8.674139 40 1 0 1.505550 5.945725 7.136338 41 1 0 1.963372 8.748351 2.365254 42 1 0 0.385679 11.017528 -0.911560 43 1 0 -1.644747 11.582278 0.488368 44 1 0 -0.932475 11.037369 4.898118 45 1 0 -0.174737 10.048382 6.167503 46 1 0 -0.407991 6.477759 3.652731 47 1 0 -2.184020 6.456661 3.607625 48 1 0 -1.277962 7.380588 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664639 4.225886 4.798062 0.000000 5 N 5.452974 3.849067 5.507446 2.823070 0.000000 6 N 5.976528 5.150988 6.092875 3.062725 1.347996 7 N 7.640045 5.275492 5.404255 4.426976 2.188767 8 N 2.555761 5.212394 7.465880 2.807293 4.376138 9 N 9.344697 12.640897 13.299695 9.070203 10.171597 10 C 7.251150 5.802735 5.989112 4.010246 2.081228 11 C 6.587524 3.970855 5.063382 3.752869 1.345897 12 C 4.073189 2.990385 5.799837 2.416510 1.448734 13 C 4.022440 2.864279 4.882263 1.404386 2.478595 14 C 2.841782 2.977722 5.883574 2.439743 3.839577 15 C 3.722833 3.833537 5.628267 2.923687 5.025812 16 C 1.735085 4.170680 7.187054 2.960866 4.267560 17 C 1.717396 6.246224 9.560649 5.022275 5.933505 18 C 2.539891 6.278364 8.839506 4.126892 5.347076 19 C 8.189898 11.526703 12.394054 8.040673 9.175953 20 C 3.985000 7.572574 9.566484 4.811177 6.058061 21 C 4.697757 8.640234 10.910386 6.128384 7.046169 22 C 6.072624 9.873464 11.727299 7.017812 7.956904 23 C 6.756355 10.156454 11.333948 6.819898 8.000901 24 C 6.293370 9.272657 10.048649 5.668998 7.146935 25 C 4.977360 7.950275 9.091972 4.531240 6.123562 26 C 5.238765 2.370164 3.619858 2.354003 2.965829 27 C 6.417258 3.621917 2.346136 2.648047 3.586687 28 C 7.574844 4.073367 1.342717 4.033840 4.586431 29 C 7.798153 3.615651 2.348522 4.944301 5.058937 30 C 6.863502 2.344520 3.606829 4.793037 4.637333 31 C 5.543790 1.354142 4.062138 3.677473 3.626837 32 H 8.052993 6.876837 6.619349 4.733875 3.122419 33 H 6.741881 3.354789 4.852907 4.236778 2.134843 34 H 4.181186 4.770745 5.748195 0.973760 3.183626 35 H 2.831889 2.246964 6.200330 3.357538 4.126199 36 H 2.453792 7.148867 10.638362 6.086178 6.859389 37 H 4.418927 8.628418 11.412561 6.622078 7.290704 38 H 6.772908 10.727118 12.768300 8.038035 8.804841 39 H 7.120561 9.733223 9.916291 5.859260 7.478684 40 H 4.917203 7.348776 8.096193 3.682600 5.626351 41 H 6.584176 4.512205 2.586957 2.259941 3.711540 42 H 8.830679 4.506544 2.587024 5.986981 6.021176 43 H 7.284442 2.556015 4.507961 5.759128 5.368635 44 H 4.099392 2.295436 6.129108 3.358713 2.079731 45 H 3.528880 3.834571 6.740003 2.710518 2.046093 46 H 4.207821 4.674342 5.550711 2.576379 5.129765 47 H 3.481435 4.403167 6.597186 3.915383 5.940056 48 H 4.618357 3.532674 4.883506 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464707 6.428665 0.000000 9 N 9.207758 11.315606 7.629616 0.000000 10 C 1.319421 1.359553 5.750842 10.006801 0.000000 11 C 2.202126 1.319630 5.653476 11.360819 2.087868 12 C 2.432790 3.601824 3.346464 10.005923 3.472366 13 C 3.282612 4.360223 2.972075 10.022131 4.254812 14 C 4.611715 5.855507 2.478427 10.051282 5.708333 15 C 5.705198 6.848980 3.166097 10.353200 6.717508 16 C 4.736525 6.420751 1.301190 8.886270 5.995696 17 C 6.081354 8.065465 2.308009 7.753436 7.398722 18 C 5.284347 7.388144 1.381192 6.860739 6.590696 19 C 8.279897 10.440619 6.489053 1.157718 9.161335 20 C 5.670738 7.897830 2.466489 5.386493 6.901251 21 C 6.584469 8.831929 3.731378 4.830817 7.779336 22 C 7.306473 9.560819 4.876783 3.507953 8.398323 23 C 7.221322 9.439908 5.083079 2.596146 8.218888 24 C 6.397039 8.570004 4.250933 3.509539 7.389290 25 C 5.566189 7.756540 2.869542 4.833136 6.686019 26 C 3.978701 4.260553 4.437489 11.381271 4.575091 27 C 4.322974 4.305398 5.222550 11.599597 4.647600 28 C 5.389983 4.840270 6.571125 12.929726 5.466870 29 C 6.083135 5.309315 7.227448 13.990062 6.150540 30 C 5.843940 5.269021 6.685742 13.817503 6.095165 31 C 4.859063 4.763408 5.349151 12.575036 5.355987 32 H 2.099207 2.151594 6.380470 9.735630 1.080589 33 H 3.230347 2.149850 6.130039 12.292407 3.149119 34 H 3.184532 4.939138 1.996285 8.188130 4.300776 35 H 5.108036 6.107521 3.321352 10.945044 6.144381 36 H 6.957238 8.965082 3.350487 7.704957 8.263759 37 H 6.952118 9.151461 4.067918 5.637019 8.172932 38 H 8.139163 10.377340 5.836366 3.485727 9.203231 39 H 6.652204 8.716463 4.893914 3.488759 7.522140 40 H 5.146851 7.227897 2.520391 5.649502 6.236735 41 H 4.117567 4.374738 4.992363 10.825827 4.447758 42 H 7.020253 6.016816 8.302770 15.001199 6.959658 43 H 6.640613 5.952179 7.431857 14.707590 6.870617 44 H 3.261985 3.974663 4.036354 10.907608 4.128459 45 H 2.514249 4.194641 2.729283 9.137442 3.750333 46 H 5.575817 6.859391 2.970282 9.616390 6.573425 47 H 6.619100 7.851082 3.465971 10.531824 7.694373 48 H 6.029985 6.829781 4.171011 11.311886 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336124 1.550192 0.000000 14 C 4.756163 2.548380 1.560126 0.000000 15 C 5.825253 3.914306 2.550549 1.534563 0.000000 16 C 5.433254 2.956441 2.519247 1.506546 2.483372 17 C 7.214463 4.761981 4.812057 3.914128 4.678568 18 C 6.674029 4.354088 4.270816 3.670322 4.345712 19 C 10.400488 8.933172 8.942117 8.924769 9.257281 20 C 7.397370 5.332078 5.290030 4.937467 5.477216 21 C 8.384908 6.363235 6.525754 6.143770 6.767203 22 C 9.270124 7.443627 7.596300 7.343458 7.881424 23 C 9.271410 7.635728 7.632741 7.538686 7.920483 24 C 8.389170 6.804437 6.612793 6.601529 6.860777 25 C 7.406369 5.607235 5.355512 5.238503 5.550050 26 C 3.204732 2.505950 1.524018 2.531183 3.008094 27 C 3.581200 3.566356 2.536460 3.624468 3.678048 28 C 4.212649 4.696448 3.806789 4.770072 4.688071 29 C 4.522275 5.052048 4.347541 5.121794 5.142011 30 C 4.224755 4.366844 3.843046 4.414749 4.684287 31 C 3.570044 3.090480 2.553975 3.112024 3.646444 32 H 3.131142 4.457894 5.180797 6.613881 7.562440 33 H 1.081539 2.859106 3.531485 4.813187 5.838029 34 H 4.318438 2.635006 1.931291 2.521940 3.087160 35 H 4.885361 2.765288 2.165576 1.093144 2.160361 36 H 8.138198 5.719097 5.870132 4.950114 5.679524 37 H 8.620129 6.508253 6.806805 6.303675 7.044457 38 H 10.108587 8.302753 8.556049 8.275101 8.863070 39 H 8.643991 7.270307 6.963187 7.082452 7.203614 40 H 6.853495 5.127545 4.644042 4.613839 4.771950 41 H 3.884445 3.816378 2.738217 3.875898 3.821547 42 H 5.345783 6.096882 5.430436 6.173881 6.111712 43 H 4.883277 5.043546 4.687996 5.084987 5.401488 44 H 2.742178 1.091383 2.188267 2.814227 4.237463 45 H 3.313248 1.091540 2.178847 2.763495 4.186621 46 H 5.991912 4.195691 2.767959 2.164035 1.091870 47 H 6.786324 4.711890 3.502371 2.170383 1.092123 48 H 5.787547 4.240165 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938569 3.764853 2.455697 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236684 5.761375 10.327931 6.781749 27 C 4.888407 7.255705 6.591164 10.609832 7.425904 28 C 6.138536 8.540381 7.941088 11.958261 8.807420 29 C 6.574916 8.973692 8.563277 12.979130 9.578880 30 C 5.853508 8.176278 7.947073 12.757360 9.094503 31 C 4.505102 6.810736 6.585070 11.495750 7.753088 32 H 6.788907 8.019747 7.120529 8.983445 7.223155 33 H 5.690461 7.598458 7.197688 11.301026 8.072307 34 H 2.504682 4.260985 3.244875 7.134559 3.842406 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600768 2.935605 37 H 4.817789 2.736320 2.724473 4.588993 2.160332 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405573 40 H 3.774801 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185819 6.345011 9.879726 6.994633 42 H 7.640294 10.040522 9.641593 14.004917 10.652592 43 H 6.486264 8.714657 8.629121 13.629436 9.850483 44 H 3.346447 5.072551 4.942849 9.818255 6.063566 45 H 2.568044 3.920103 3.501862 8.053049 4.426049 46 H 2.756478 4.792955 4.176455 8.557158 5.071389 47 H 2.695913 4.495573 4.397029 9.427608 5.582296 48 H 3.437557 5.712124 5.400465 10.232184 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090373 9.055529 7.963838 6.747995 27 C 8.745399 9.665194 9.434394 8.229441 7.135674 28 C 10.127238 11.051312 10.803427 9.580454 8.506769 29 C 10.857425 11.880525 11.761684 10.597287 9.443595 30 C 10.304820 11.424991 11.467212 10.398932 9.160056 31 C 8.941148 10.082203 10.179488 9.159744 7.891879 32 H 8.018092 8.471245 8.183235 7.399694 6.885469 33 H 9.083747 10.056178 10.119583 9.224182 8.159499 34 H 5.164899 6.049795 5.881156 4.765438 3.585583 35 H 6.797231 8.069103 8.395335 7.546509 6.170296 36 H 2.925419 4.245399 5.260436 5.277686 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335565 9.140746 8.776169 7.516131 6.523518 42 H 11.936920 12.950530 12.805814 11.622185 10.488545 43 H 11.010289 12.182484 12.310676 11.291789 10.020974 44 H 7.008330 8.169271 8.490663 7.734533 6.499936 45 H 5.359756 6.452233 6.740484 6.028853 4.845834 46 H 6.428538 7.414044 7.283372 6.127359 4.895876 47 H 6.782581 7.935652 8.076648 7.110035 5.797904 48 H 7.827482 8.928379 8.918388 7.807351 6.525328 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544931 5.476058 6.264537 7.038981 7.092982 33 H 3.034770 3.512245 3.880196 3.869189 3.431263 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741192 4.020847 4.968502 5.019575 4.063757 36 H 7.287578 8.329533 9.607632 10.007330 9.163344 37 H 8.326105 9.169409 10.532890 11.146673 10.470427 38 H 10.063554 10.683266 12.069435 12.867068 12.364919 39 H 8.202690 8.286503 9.589970 10.701468 10.643125 40 H 5.939793 6.211904 7.563694 8.552710 8.362268 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983134 4.909233 4.960297 4.027787 45 H 3.456949 4.471116 5.687872 6.111806 5.415211 46 H 3.349253 3.698030 4.806171 5.522576 5.295063 47 H 4.008991 4.733384 5.660673 5.994465 5.439581 48 H 2.668670 3.179043 3.942081 4.286196 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393504 0.000000 33 H 2.978146 4.163943 0.000000 34 H 4.435483 4.928639 4.897640 0.000000 35 H 2.794236 7.125440 4.732070 3.525412 0.000000 36 H 7.802124 8.839803 8.525049 5.301008 5.200430 37 H 9.088651 8.481669 9.249774 5.693077 6.803284 38 H 11.008784 9.237477 10.896742 7.073185 8.938341 39 H 9.476059 7.437549 9.508709 5.044919 8.090181 40 H 7.150033 6.496082 7.571630 2.796117 5.628843 41 H 3.371672 5.128936 4.093355 3.183355 4.515384 42 H 3.388311 7.799602 4.631003 6.936516 6.026705 43 H 2.134222 7.888175 3.953950 6.557564 4.531534 44 H 2.794351 5.163902 2.704176 3.625320 2.586078 45 H 4.097224 4.597392 3.802844 2.518766 3.093418 46 H 4.291470 7.307742 6.166809 2.638703 3.062679 47 H 4.444621 8.538649 6.761842 3.911812 2.516201 48 H 3.115902 7.775877 5.644747 3.736521 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262568 8.872404 10.181834 7.468401 5.552257 42 H 11.069563 12.229785 13.941314 11.687603 9.578411 43 H 9.649591 11.089923 13.089013 11.590445 9.267719 44 H 5.959305 7.005685 8.971318 8.263998 6.072762 45 H 4.826619 5.466967 7.273216 6.602173 4.538040 46 H 5.805935 6.864295 8.441835 6.355378 4.010014 47 H 5.389057 6.971816 8.869958 7.526404 5.130867 48 H 6.710908 8.106941 9.920519 8.073297 5.681893 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476710 5.957372 4.500017 0.000000 45 H 4.551778 7.167038 6.063525 1.778651 0.000000 46 H 3.526549 6.486307 6.131792 4.755640 4.373538 47 H 4.898590 6.915771 6.024328 4.920835 4.846716 48 H 3.518228 5.189467 4.628741 4.444698 4.750106 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9462826812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000045 0.000010 -0.000006 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= 0.000007 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000004 -0.000003750 -0.000001718 2 9 -0.000001045 -0.000001548 -0.000000340 3 9 0.000001558 0.000003758 0.000001300 4 8 0.000000710 0.000001055 0.000000257 5 7 -0.000002365 0.000000983 0.000001339 6 7 -0.000002437 0.000001469 0.000001567 7 7 -0.000003507 0.000002834 0.000002510 8 7 0.000000981 -0.000001241 -0.000000501 9 7 0.000001241 0.000001271 0.000000314 10 6 -0.000003422 0.000002752 0.000002160 11 6 -0.000003005 0.000001604 0.000001695 12 6 -0.000001596 -0.000000282 0.000000340 13 6 -0.000000133 -0.000000035 0.000000177 14 6 0.000000829 -0.000001305 -0.000001015 15 6 0.000002374 -0.000001019 -0.000001206 16 6 0.000000189 -0.000001736 -0.000001092 17 6 0.000000099 -0.000003357 -0.000001667 18 6 0.000000355 -0.000001935 -0.000001078 19 6 0.000001010 0.000000711 -0.000000097 20 6 0.000000506 -0.000001253 -0.000000692 21 6 -0.000000072 -0.000001893 -0.000001042 22 6 0.000000121 -0.000001314 -0.000000632 23 6 0.000000903 0.000000057 -0.000000206 24 6 0.000001521 0.000000763 -0.000000169 25 6 0.000001295 0.000000078 -0.000000366 26 6 0.000000093 0.000000649 0.000000264 27 6 0.000000939 0.000001920 0.000000537 28 6 0.000000912 0.000002498 0.000000811 29 6 0.000000347 0.000001639 0.000000737 30 6 -0.000000187 0.000000287 0.000000139 31 6 -0.000000526 -0.000000133 -0.000000045 32 1 -0.000003500 0.000003563 0.000002799 33 1 -0.000003088 0.000001180 0.000001506 34 1 0.000000566 0.000000682 0.000000219 35 1 0.000000222 -0.000002078 -0.000001087 36 1 -0.000000118 -0.000004221 -0.000001983 37 1 -0.000000621 -0.000003009 -0.000001220 38 1 -0.000000343 -0.000001846 -0.000000743 39 1 0.000002073 0.000001817 0.000000207 40 1 0.000001777 0.000000642 -0.000000281 41 1 0.000001251 0.000002585 0.000000873 42 1 0.000000526 0.000002090 0.000000839 43 1 -0.000000694 -0.000000398 0.000000080 44 1 -0.000002322 -0.000001103 0.000000182 45 1 -0.000001890 -0.000000734 0.000000310 46 1 0.000002932 -0.000000170 -0.000001019 47 1 0.000002951 -0.000001912 -0.000001824 48 1 0.000002587 -0.000000613 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004221 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000069 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 38 66 DE= -4.64D-11 DEPred=-9.12D-11 R= 5.08D-01 Trust test= 5.08D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00175 0.00301 0.00365 0.00498 Eigenvalues --- 0.00661 0.00991 0.01017 0.01353 0.01613 Eigenvalues --- 0.01752 0.01839 0.01907 0.02062 0.02098 Eigenvalues --- 0.02150 0.02157 0.02185 0.02189 0.02199 Eigenvalues --- 0.02204 0.02213 0.02228 0.02232 0.02237 Eigenvalues --- 0.02263 0.02268 0.02281 0.02294 0.02407 Eigenvalues --- 0.02490 0.02620 0.03445 0.03901 0.04592 Eigenvalues --- 0.04796 0.04972 0.05430 0.05515 0.05662 Eigenvalues --- 0.05823 0.06147 0.06447 0.06891 0.07680 Eigenvalues --- 0.08179 0.08438 0.09065 0.09626 0.12611 Eigenvalues --- 0.14483 0.15232 0.15692 0.15890 0.15944 Eigenvalues --- 0.15990 0.16000 0.16004 0.16007 0.16007 Eigenvalues --- 0.16018 0.16036 0.16170 0.16959 0.17174 Eigenvalues --- 0.18617 0.19619 0.20806 0.21968 0.22072 Eigenvalues --- 0.22821 0.22873 0.23111 0.23625 0.23969 Eigenvalues --- 0.24513 0.24642 0.24802 0.24960 0.24965 Eigenvalues --- 0.25226 0.25449 0.25817 0.26349 0.26603 Eigenvalues --- 0.28227 0.29211 0.29380 0.29927 0.30698 Eigenvalues --- 0.32909 0.33272 0.34283 0.34549 0.34592 Eigenvalues --- 0.34713 0.34844 0.35009 0.35313 0.35441 Eigenvalues --- 0.35494 0.35520 0.35544 0.35563 0.35602 Eigenvalues --- 0.35657 0.35796 0.36024 0.36122 0.38183 Eigenvalues --- 0.39057 0.39559 0.40611 0.42495 0.42639 Eigenvalues --- 0.43442 0.43875 0.45832 0.46054 0.46509 Eigenvalues --- 0.46625 0.46969 0.47345 0.47499 0.47749 Eigenvalues --- 0.48062 0.48731 0.50105 0.51588 0.52714 Eigenvalues --- 0.53438 0.53739 0.54873 0.56193 0.59873 Eigenvalues --- 0.64801 0.66498 1.29927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.06796801D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88872 0.11128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 -0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 -0.00000 0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 -0.00000 0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 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2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 0.00000 -0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 0.00000 0.00000 2.12395 A78 2.07865 0.00000 -0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 -0.00000 0.00000 0.00000 2.12434 A80 2.08020 -0.00000 0.00000 -0.00000 0.00000 2.08020 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 -0.00000 -0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 -0.00000 0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 0.00000 0.00000 -0.00001 -0.00001 3.12135 D3 0.00730 0.00000 -0.00000 0.00000 0.00000 0.00730 D4 -3.11142 -0.00000 -0.00000 0.00000 0.00000 -3.11141 D5 1.21177 -0.00000 -0.00000 -0.00001 -0.00001 1.21176 D6 -0.90988 -0.00000 -0.00000 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0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 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 0.000027 0.000004 NO Predicted change in Energy=-3.327483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941659 6.658588 2 9 0 -2.021693 10.798228 2.891795 3 9 0 2.340150 9.548761 -0.065745 4 8 0 1.107780 8.410798 4.429551 5 7 0 1.137135 11.162245 5.060781 6 7 0 2.176271 10.890401 5.875268 7 7 0 2.718757 12.534278 4.423051 8 7 0 -0.480997 7.355511 6.489421 9 7 0 3.709327 4.232355 12.048031 10 6 0 3.097595 11.737403 5.457390 11 6 0 1.479983 12.138114 4.199633 12 6 0 -0.086304 10.389855 5.134543 13 6 0 -0.045579 9.171303 4.177168 14 6 0 -1.328655 8.303232 4.362003 15 6 0 -1.298330 7.074214 3.443590 16 6 0 -1.460457 7.856821 5.794842 17 6 0 -2.194799 7.253643 8.031956 18 6 0 -0.875205 7.013565 7.768234 19 6 0 2.936692 4.705290 11.327144 20 6 0 0.108120 6.427771 8.697545 21 6 0 -0.141877 6.379962 10.075015 22 6 0 0.780130 5.813313 10.940735 23 6 0 1.975529 5.291988 10.432143 24 6 0 2.241578 5.342730 9.059781 25 6 0 1.310161 5.908453 8.201748 26 6 0 0.055295 9.666601 2.739415 27 6 0 1.169645 9.361771 1.958929 28 6 0 1.256981 9.855268 0.666161 29 6 0 0.273911 10.652396 0.102196 30 6 0 -0.842609 10.962912 0.872038 31 6 0 -0.929580 10.468186 2.162367 32 1 0 4.074052 11.786675 5.917581 33 1 0 0.802420 12.521197 3.448711 34 1 0 0.991281 7.990998 5.300415 35 1 0 -2.195759 8.921225 4.114658 36 1 0 -2.751496 7.047819 8.933991 37 1 0 -1.055142 6.803907 10.478662 38 1 0 0.585961 5.779339 12.006707 39 1 0 3.170546 4.938163 8.674162 40 1 0 1.505560 5.945735 7.136350 41 1 0 1.963369 8.748344 2.365246 42 1 0 0.385674 11.017546 -0.911549 43 1 0 -1.644742 11.582301 0.488391 44 1 0 -0.932462 11.037352 4.898150 45 1 0 -0.174696 10.048359 6.167513 46 1 0 -0.408003 6.477755 3.652716 47 1 0 -2.184032 6.456670 3.607614 48 1 0 -1.277971 7.380599 2.395325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664648 4.225886 4.798060 0.000000 5 N 5.453005 3.849052 5.507435 2.823079 0.000000 6 N 5.976581 5.150972 6.092823 3.062712 1.347996 7 N 7.640075 5.275460 5.404252 4.427006 2.188767 8 N 2.555762 5.212385 7.465883 2.807295 4.376138 9 N 9.344696 12.640884 13.299714 9.070208 10.171589 10 C 7.251198 5.802709 5.989064 4.010252 2.081227 11 C 6.587541 3.970827 5.063406 3.752903 1.345898 12 C 4.073211 2.990388 5.799838 2.416510 1.448734 13 C 4.022449 2.864280 4.882263 1.404386 2.478595 14 C 2.841781 2.977720 5.883572 2.439743 3.839579 15 C 3.722820 3.833537 5.628264 2.923686 5.025813 16 C 1.735085 4.170676 7.187054 2.960869 4.267571 17 C 1.717396 6.246223 9.560653 5.022285 5.933535 18 C 2.539891 6.278357 8.839511 4.126899 5.347089 19 C 8.189897 11.526690 12.394070 8.040677 9.175946 20 C 3.985000 7.572564 9.566493 4.811183 6.058066 21 C 4.697756 8.640222 10.910396 6.128393 7.046179 22 C 6.072623 9.873451 11.727312 7.017820 7.956908 23 C 6.756355 10.156442 11.333963 6.819903 8.000897 24 C 6.293371 9.272647 10.048663 5.669000 7.146926 25 C 4.977361 7.950267 9.091983 4.531242 6.123556 26 C 5.238769 2.370164 3.619858 2.354002 2.965816 27 C 6.417261 3.621917 2.346136 2.648046 3.586676 28 C 7.574845 4.073367 1.342717 4.033839 4.586418 29 C 7.798152 3.615650 2.348523 4.944300 5.058920 30 C 6.863502 2.344520 3.606829 4.793037 4.637315 31 C 5.543792 1.354142 4.062138 3.677472 3.626821 32 H 8.053050 6.876810 6.619279 4.733873 3.122419 33 H 6.741879 3.354756 4.852977 4.236823 2.134843 34 H 4.181200 4.770745 5.748195 0.973760 3.183631 35 H 2.831889 2.246962 6.200326 3.357538 4.126197 36 H 2.453791 7.148868 10.638365 6.086189 6.859425 37 H 4.418925 8.628405 11.412569 6.622089 7.290721 38 H 6.772906 10.727102 12.768313 8.038045 8.804849 39 H 7.120562 9.733215 9.916307 5.859259 7.478668 40 H 4.917205 7.348772 8.096203 3.682598 5.626340 41 H 6.584180 4.512205 2.586957 2.259939 3.711535 42 H 8.830677 4.506544 2.587024 5.986980 6.021159 43 H 7.284441 2.556015 4.507962 5.759128 5.368616 44 H 4.099396 2.295444 6.129123 3.358714 2.079731 45 H 3.528923 3.834583 6.739997 2.710510 2.046094 46 H 4.207809 4.674343 5.550709 2.576377 5.129770 47 H 3.481412 4.403167 6.597182 3.915382 5.940057 48 H 4.618344 3.532675 4.883503 3.300180 5.219027 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464718 6.428681 0.000000 9 N 9.207760 11.315630 7.629618 0.000000 10 C 1.319421 1.359553 5.750859 10.006824 0.000000 11 C 2.202126 1.319630 5.653482 11.360825 2.087867 12 C 2.432790 3.601824 3.346449 10.005895 3.472366 13 C 3.282599 4.360230 2.972070 10.022126 4.254806 14 C 4.611716 5.855512 2.478429 10.051285 5.708335 15 C 5.705190 6.848987 3.166109 10.353222 6.717505 16 C 4.736546 6.420766 1.301190 8.886271 5.995717 17 C 6.081411 8.065502 2.308009 7.753435 7.398778 18 C 5.284382 7.388172 1.381192 6.860738 6.590735 19 C 8.279902 10.440644 6.489054 1.157718 9.161360 20 C 5.670764 7.897857 2.466489 5.386493 6.901287 21 C 6.584508 8.831961 3.731378 4.830816 7.779384 22 C 7.306503 9.560850 4.876783 3.507952 8.398367 23 C 7.221332 9.439933 5.083080 2.596146 8.218916 24 C 6.397033 8.570025 4.250935 3.509539 7.389305 25 C 5.566189 7.756562 2.869544 4.833136 6.686036 26 C 3.978668 4.260543 4.437487 11.381271 4.575062 27 C 4.322929 4.305397 5.222552 11.599606 4.647563 28 C 5.389934 4.840258 6.571127 12.929738 5.466824 29 C 6.083090 5.309288 7.227447 13.990068 6.150491 30 C 5.843904 5.268986 6.685738 13.817502 6.095121 31 C 4.859034 4.763380 5.349146 12.575031 5.355952 32 H 2.099207 2.151594 6.380492 9.735666 1.080589 33 H 3.230347 2.149850 6.130039 12.292409 3.149119 34 H 3.184524 4.939163 1.996291 8.188131 4.300785 35 H 5.108038 6.107514 3.321350 10.945042 6.144378 36 H 6.957306 8.965125 3.350487 7.704954 8.263826 37 H 6.952172 9.151496 4.067917 5.637018 8.172991 38 H 8.139200 10.377372 5.836365 3.485726 9.203282 39 H 6.652182 8.716480 4.893917 3.488760 7.522142 40 H 5.146835 7.227914 2.520395 5.649502 6.236739 41 H 4.117523 4.374753 4.992367 10.825842 4.447730 42 H 7.020206 6.016785 8.302769 15.001207 6.959604 43 H 6.640581 5.952136 7.431852 14.707585 6.870572 44 H 3.261990 3.974658 4.036325 10.907566 4.128459 45 H 2.514258 4.194641 2.729263 9.137398 3.750338 46 H 5.575809 6.859410 2.970299 9.616420 6.573428 47 H 6.619099 7.851088 3.465985 10.531852 7.694374 48 H 6.029967 6.829781 4.171021 11.311910 6.892283 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336137 1.550192 0.000000 14 C 4.756168 2.548382 1.560127 0.000000 15 C 5.825264 3.914308 2.550550 1.534563 0.000000 16 C 5.433263 2.956442 2.519248 1.506547 2.483373 17 C 7.214483 4.761993 4.812063 3.914128 4.678562 18 C 6.674041 4.354082 4.270816 3.670323 4.345717 19 C 10.400494 8.933146 8.942111 8.924772 9.257302 20 C 7.397380 5.332063 5.290028 4.937469 5.477229 21 C 8.384918 6.363222 6.525753 6.143770 6.767212 22 C 9.270132 7.443609 7.596297 7.343459 7.881438 23 C 9.271418 7.635704 7.632736 7.538689 7.920502 24 C 8.389178 6.804410 6.612787 6.601534 6.860801 25 C 7.406378 5.607212 5.355507 5.238507 5.550071 26 C 3.204738 2.505950 1.524018 2.531182 3.008095 27 C 3.581221 3.566355 2.536460 3.624468 3.678047 28 C 4.212663 4.696449 3.806789 4.770070 4.688069 29 C 4.522274 5.052050 4.347541 5.121791 5.142008 30 C 4.224739 4.366846 3.843047 4.414747 4.684285 31 C 3.570029 3.090482 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180788 6.613883 7.562434 33 H 1.081539 2.859104 3.531507 4.813191 5.838047 34 H 4.318463 2.634999 1.931290 2.521946 3.087169 35 H 4.885353 2.765292 2.165577 1.093144 2.160360 36 H 8.138222 5.719113 5.870139 4.950113 5.679515 37 H 8.620140 6.508246 6.806805 6.303674 7.044461 38 H 10.108595 8.302737 8.556047 8.275101 8.863082 39 H 8.643999 7.270277 6.963180 7.082458 7.203642 40 H 6.853504 5.127521 4.644037 4.613845 4.771975 41 H 3.884479 3.816377 2.738216 3.875898 3.821547 42 H 5.345780 6.096884 5.430436 6.173878 6.111708 43 H 4.883252 5.043549 4.687997 5.084985 5.401486 44 H 2.742169 1.091383 2.188268 2.814220 4.237460 45 H 3.313245 1.091540 2.178847 2.763505 4.186627 46 H 5.991933 4.195691 2.767959 2.164036 1.091870 47 H 6.786331 4.711891 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721551 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539453 4.938568 3.764853 2.455697 2.420780 25 C 4.155197 3.758072 2.486973 3.723077 1.400146 26 C 3.861145 6.236688 5.761376 10.327930 6.781749 27 C 4.888408 7.255710 6.591169 10.609840 7.425909 28 C 6.138536 8.540384 7.941091 11.958271 8.807425 29 C 6.574914 8.973692 8.563277 12.979135 9.578882 30 C 5.853506 8.176277 7.947070 12.757358 9.094501 31 C 4.505100 6.810736 6.585067 11.495745 7.753084 32 H 6.788933 8.019816 7.120579 8.983483 7.223203 33 H 5.690460 7.598458 7.197688 11.301027 8.072307 34 H 2.504692 4.260998 3.244885 7.134561 3.842413 35 H 2.120528 4.257470 4.328007 9.804902 5.703334 36 H 3.489344 1.079789 2.209215 6.600765 2.935604 37 H 4.817787 2.736321 2.724473 4.588993 2.160332 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185082 5.878843 4.636389 2.673430 3.405574 40 H 3.774805 4.025591 2.684694 4.598869 2.150006 41 H 4.927426 7.185825 6.345017 9.879739 6.994642 42 H 7.640292 10.040522 9.641593 14.004923 10.652594 43 H 6.486261 8.714655 8.629116 13.629431 9.850478 44 H 3.346433 5.072542 4.942825 9.818214 6.063534 45 H 2.568055 3.920127 3.501856 8.053007 4.426026 46 H 2.756480 4.792951 4.176465 8.557187 5.071408 47 H 2.695913 4.495562 4.397035 9.427634 5.582310 48 H 3.437557 5.712118 5.400471 10.232206 6.522814 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399795 0.000000 24 C 2.790593 2.428018 1.398833 0.000000 25 C 2.416581 2.791422 2.407780 1.387011 0.000000 26 C 8.040640 9.090372 9.055529 7.963838 6.747996 27 C 8.745405 9.665201 9.434401 8.229448 7.135680 28 C 10.127244 11.051319 10.803436 9.580463 8.506776 29 C 10.857426 11.880527 11.761688 10.597292 9.443599 30 C 10.304816 11.424986 11.467209 10.398932 9.160056 31 C 8.941143 10.082197 10.179483 9.159741 7.891877 32 H 8.018158 8.471307 8.183278 7.399717 6.885492 33 H 9.083741 10.056173 10.119583 9.224189 8.159506 34 H 5.164909 6.049802 5.881159 4.765437 3.585583 35 H 6.797227 8.069099 8.395333 7.546511 6.170297 36 H 2.925419 4.245399 5.260434 5.277683 4.281518 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335576 9.140759 8.776182 7.516143 6.523528 42 H 11.936921 12.950532 12.805819 11.622192 10.488550 43 H 11.010281 12.182476 12.310670 11.291787 10.020972 44 H 7.008297 8.169234 8.490624 7.734495 6.499902 45 H 5.359737 6.452206 6.740446 6.028809 4.845796 46 H 6.428554 7.414065 7.283398 6.127390 4.895904 47 H 6.782592 7.935668 8.076671 7.110063 5.797929 48 H 7.827491 8.928393 8.918408 7.807375 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544895 5.476008 6.264473 7.038918 7.092930 33 H 3.034800 3.512304 3.880256 3.869225 3.431271 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741190 4.020844 4.968499 5.019570 4.063753 36 H 7.287583 8.329538 9.607636 10.007331 9.163345 37 H 8.326105 9.169415 10.532895 11.146672 10.470421 38 H 10.063554 10.683274 12.069442 12.867069 12.364914 39 H 8.202691 8.286511 9.589981 10.701475 10.643127 40 H 5.939794 6.211910 7.563702 8.552716 8.362271 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741306 3.983145 4.909247 4.960313 4.027803 45 H 3.456948 4.471111 5.687869 6.111807 5.415217 46 H 3.349254 3.698030 4.806170 5.522575 5.295062 47 H 4.008992 4.733383 5.660670 5.994461 5.439578 48 H 2.668671 3.179042 3.942078 4.286192 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393464 0.000000 33 H 2.978147 4.163942 0.000000 34 H 4.435483 4.928644 4.897671 0.000000 35 H 2.794233 7.125438 4.732057 3.525417 0.000000 36 H 7.802126 8.839886 8.525050 5.301022 5.200429 37 H 9.088644 8.481749 9.249764 5.693089 6.803277 38 H 11.008777 9.237550 10.896733 7.073193 8.938336 39 H 9.476057 7.437552 9.508720 5.044915 8.090184 40 H 7.150033 6.496086 7.571644 2.796112 5.628847 41 H 3.371672 5.128891 4.093424 3.183355 4.515382 42 H 3.388311 7.799533 4.631038 6.936516 6.026701 43 H 2.134223 7.888122 3.953938 6.557565 4.531530 44 H 2.794363 5.163904 2.704160 3.625311 2.586073 45 H 4.097230 4.597398 3.802836 2.518749 3.093435 46 H 4.291470 7.307739 6.166841 2.638714 3.062679 47 H 4.444620 8.538648 6.761851 3.911822 2.516200 48 H 3.115901 7.775856 5.644767 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307188 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262575 8.872415 10.181847 7.468412 5.552264 42 H 11.069563 12.229784 13.941315 11.687612 9.578418 43 H 9.649590 11.089913 13.089003 11.590445 9.267720 44 H 5.959301 7.005656 8.971281 8.263961 6.072730 45 H 4.826649 5.466960 7.273192 6.602124 4.537999 46 H 5.805928 6.864306 8.441854 6.355413 4.010046 47 H 5.389041 6.971819 8.869971 7.526438 5.130898 48 H 6.710899 8.106945 9.920531 8.073325 5.681918 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476717 5.957389 4.500032 0.000000 45 H 4.551769 7.167040 6.063533 1.778650 0.000000 46 H 3.526550 6.486304 6.131791 4.755637 4.373539 47 H 4.898590 6.915766 6.024324 4.920829 4.846725 48 H 3.518226 5.189462 4.628739 4.444699 4.750112 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459768717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000024 -0.000010 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000066 -0.000003967 -0.000001870 2 9 -0.000001023 -0.000001480 -0.000000292 3 9 0.000001680 0.000003772 0.000001181 4 8 0.000000614 0.000000855 0.000000517 5 7 -0.000002809 0.000001222 0.000001445 6 7 -0.000002319 0.000001833 0.000001744 7 7 -0.000003442 0.000002661 0.000002691 8 7 0.000000633 -0.000001270 -0.000000783 9 7 0.000001021 0.000001353 0.000000050 10 6 -0.000003109 0.000002753 0.000002169 11 6 -0.000003135 0.000001218 0.000001506 12 6 -0.000001570 -0.000000699 0.000000191 13 6 -0.000000336 0.000000262 -0.000000001 14 6 0.000001100 -0.000001207 -0.000000800 15 6 0.000002389 -0.000000907 -0.000001106 16 6 0.000000587 -0.000001729 -0.000000950 17 6 0.000000095 -0.000003121 -0.000001382 18 6 0.000000387 -0.000002060 -0.000001183 19 6 0.000001415 0.000000545 0.000000343 20 6 0.000000604 -0.000001356 -0.000000742 21 6 -0.000000013 -0.000001843 -0.000001073 22 6 0.000000180 -0.000001407 -0.000000753 23 6 0.000000742 0.000000103 -0.000000237 24 6 0.000001386 0.000000857 -0.000000163 25 6 0.000001148 0.000000059 -0.000000391 26 6 0.000000072 0.000000509 0.000000077 27 6 0.000000929 0.000001891 0.000000660 28 6 0.000000604 0.000002531 0.000001057 29 6 0.000000616 0.000001659 0.000000470 30 6 -0.000000228 0.000000226 0.000000319 31 6 -0.000000453 -0.000000238 0.000000046 32 1 -0.000003509 0.000003648 0.000002839 33 1 -0.000003020 0.000001215 0.000001419 34 1 0.000000547 0.000000738 0.000000044 35 1 0.000000206 -0.000001996 -0.000001142 36 1 -0.000000105 -0.000004173 -0.000001910 37 1 -0.000000692 -0.000002947 -0.000001225 38 1 -0.000000326 -0.000001858 -0.000000732 39 1 0.000002107 0.000001804 0.000000206 40 1 0.000001784 0.000000692 -0.000000296 41 1 0.000001203 0.000002686 0.000000810 42 1 0.000000483 0.000002078 0.000000866 43 1 -0.000000752 -0.000000390 0.000000041 44 1 -0.000002307 -0.000000975 -0.000000004 45 1 -0.000001903 -0.000000761 0.000000338 46 1 0.000002932 -0.000000148 -0.000001019 47 1 0.000002909 -0.000001967 -0.000001834 48 1 0.000002612 -0.000000667 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004173 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000100 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 38 67 DE= -5.28D-11 DEPred=-3.33D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00185 0.00289 0.00386 0.00440 Eigenvalues --- 0.00667 0.00986 0.01038 0.01312 0.01580 Eigenvalues --- 0.01711 0.01817 0.01892 0.02081 0.02097 Eigenvalues --- 0.02150 0.02156 0.02185 0.02188 0.02194 Eigenvalues --- 0.02205 0.02213 0.02222 0.02232 0.02236 Eigenvalues --- 0.02263 0.02270 0.02281 0.02297 0.02401 Eigenvalues --- 0.02485 0.02593 0.03376 0.03909 0.04591 Eigenvalues --- 0.04896 0.05192 0.05458 0.05519 0.05660 Eigenvalues --- 0.05804 0.06131 0.06549 0.06941 0.07689 Eigenvalues --- 0.08183 0.08328 0.09019 0.09616 0.12706 Eigenvalues --- 0.15107 0.15345 0.15696 0.15859 0.15941 Eigenvalues --- 0.15964 0.15999 0.16000 0.16005 0.16005 Eigenvalues --- 0.16023 0.16031 0.16052 0.17091 0.17300 Eigenvalues --- 0.18709 0.19560 0.20886 0.22012 0.22019 Eigenvalues --- 0.22835 0.22866 0.23089 0.23559 0.23797 Eigenvalues --- 0.24544 0.24594 0.24828 0.24946 0.24971 Eigenvalues --- 0.25467 0.25577 0.25845 0.26294 0.26967 Eigenvalues --- 0.28657 0.29344 0.29427 0.30504 0.30642 Eigenvalues --- 0.33069 0.33196 0.34214 0.34514 0.34564 Eigenvalues --- 0.34667 0.34765 0.34977 0.35305 0.35450 Eigenvalues --- 0.35490 0.35526 0.35546 0.35569 0.35593 Eigenvalues --- 0.35649 0.35798 0.36054 0.36106 0.38120 Eigenvalues --- 0.39001 0.39466 0.40732 0.42526 0.42620 Eigenvalues --- 0.43561 0.44014 0.45726 0.45866 0.46225 Eigenvalues --- 0.46605 0.46964 0.47259 0.47371 0.47722 Eigenvalues --- 0.48056 0.48756 0.50127 0.51509 0.52567 Eigenvalues --- 0.53611 0.53655 0.55287 0.56401 0.60136 Eigenvalues --- 0.64941 0.67229 1.29798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.13284019D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70209 0.29791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 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2.61662 -0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -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 0.000094 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.501442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941668 6.658591 2 9 0 -2.021697 10.798226 2.891786 3 9 0 2.340152 9.548758 -0.065744 4 8 0 1.107776 8.410803 4.429553 5 7 0 1.137129 11.162245 5.060789 6 7 0 2.176252 10.890402 5.875294 7 7 0 2.718767 12.534266 4.423073 8 7 0 -0.480997 7.355511 6.489419 9 7 0 3.709336 4.232352 12.048020 10 6 0 3.097585 11.737398 5.457424 11 6 0 1.479994 12.138106 4.199639 12 6 0 -0.086314 10.389860 5.134537 13 6 0 -0.045583 9.171306 4.177166 14 6 0 -1.328657 8.303232 4.362001 15 6 0 -1.298329 7.074212 3.443593 16 6 0 -1.460458 7.856825 5.794842 17 6 0 -2.194794 7.253658 8.031960 18 6 0 -0.875203 7.013570 7.768234 19 6 0 2.936699 4.705287 11.327134 20 6 0 0.108123 6.427774 8.697542 21 6 0 -0.141870 6.379967 10.075013 22 6 0 0.780139 5.813316 10.940731 23 6 0 1.975534 5.291986 10.432135 24 6 0 2.241578 5.342726 9.059772 25 6 0 1.310160 5.908451 8.201741 26 6 0 0.055292 9.666600 2.739411 27 6 0 1.169644 9.361769 1.958928 28 6 0 1.256981 9.855265 0.666159 29 6 0 0.273912 10.652390 0.102190 30 6 0 -0.842611 10.962906 0.872030 31 6 0 -0.929583 10.468183 2.162361 32 1 0 4.074035 11.786670 5.917631 33 1 0 0.802445 12.521187 3.448704 34 1 0 0.991275 7.991002 5.300416 35 1 0 -2.195762 8.921223 4.114654 36 1 0 -2.751488 7.047840 8.933999 37 1 0 -1.055132 6.803917 10.478662 38 1 0 0.585973 5.779343 12.006703 39 1 0 3.170544 4.938156 8.674151 40 1 0 1.505555 5.945732 7.136343 41 1 0 1.963368 8.748344 2.365247 42 1 0 0.385676 11.017538 -0.911555 43 1 0 -1.644743 11.582294 0.488381 44 1 0 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6.246224 9.560650 5.022280 5.933517 18 C 2.539891 6.278361 8.839508 4.126894 5.347078 19 C 8.189898 11.526695 12.394061 8.040674 9.175938 20 C 3.985000 7.572568 9.566488 4.811179 6.058056 21 C 4.697757 8.640226 10.910390 6.128387 7.046166 22 C 6.072624 9.873456 11.727304 7.017815 7.956897 23 C 6.756355 10.156446 11.333955 6.819899 8.000889 24 C 6.293370 9.272650 10.048655 5.668998 7.146921 25 C 4.977360 7.950270 9.091977 4.531240 6.123551 26 C 5.238769 2.370164 3.619858 2.354002 2.965825 27 C 6.417260 3.621917 2.346136 2.648046 3.586685 28 C 7.574845 4.073366 1.342717 4.033839 4.586429 29 C 7.798154 3.615651 2.348522 4.944301 5.058932 30 C 6.863504 2.344520 3.606829 4.793037 4.637327 31 C 5.543793 1.354142 4.062138 3.677473 3.626832 32 H 8.053023 6.876824 6.619318 4.733872 3.122419 33 H 6.741885 3.354777 4.852961 4.236809 2.134843 34 H 4.181193 4.770744 5.748196 0.973760 3.183626 35 H 2.831890 2.246964 6.200327 3.357537 4.126199 36 H 2.453792 7.148869 10.638363 6.086183 6.859404 37 H 4.418926 8.628409 11.412564 6.622082 7.290705 38 H 6.772907 10.727108 12.768305 8.038039 8.804836 39 H 7.120561 9.733218 9.916298 5.859258 7.478666 40 H 4.917203 7.348774 8.096197 3.682597 5.626338 41 H 6.584178 4.512206 2.586957 2.259940 3.711540 42 H 8.830679 4.506544 2.587024 5.986980 6.021172 43 H 7.284444 2.556015 4.507961 5.759128 5.368628 44 H 4.099403 2.295435 6.129111 3.358713 2.079730 45 H 3.528902 3.834573 6.740002 2.710518 2.046094 46 H 4.207811 4.674345 5.550710 2.576376 5.129767 47 H 3.481416 4.403172 6.597185 3.915381 5.940056 48 H 4.618347 3.532679 4.883506 3.300181 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464703 6.428668 0.000000 9 N 9.207742 11.315600 7.629617 0.000000 10 C 1.319421 1.359553 5.750843 10.006793 0.000000 11 C 2.202126 1.319630 5.653476 11.360809 2.087867 12 C 2.432791 3.601824 3.346454 10.005904 3.472367 13 C 3.282603 4.360230 2.972071 10.022126 4.254809 14 C 4.611712 5.855512 2.478428 10.051284 5.708333 15 C 5.705190 6.848988 3.166104 10.353213 6.717506 16 C 4.736530 6.420757 1.301190 8.886270 5.995703 17 C 6.081378 8.065480 2.308009 7.753436 7.398746 18 C 5.284357 7.388153 1.381191 6.860739 6.590708 19 C 8.279885 10.440616 6.489054 1.157718 9.161330 20 C 5.670740 7.897835 2.466489 5.386493 6.901258 21 C 6.584478 8.831934 3.731377 4.830817 7.779348 22 C 7.306476 9.560822 4.876783 3.507952 8.398331 23 C 7.221313 9.439907 5.083079 2.596146 8.218886 24 C 6.397021 8.570002 4.250934 3.509539 7.389282 25 C 5.566176 7.756542 2.869543 4.833136 6.686015 26 C 3.978684 4.260555 4.437487 11.381269 4.575079 27 C 4.322951 4.305407 5.222550 11.599600 4.647585 28 C 5.389958 4.840276 6.571125 12.929731 5.466852 29 C 6.083114 5.309313 7.227447 13.990063 6.150521 30 C 5.843923 5.269012 6.685740 13.817500 6.095147 31 C 4.859049 4.763400 5.349148 12.575031 5.355972 32 H 2.099207 2.151593 6.380472 9.735625 1.080589 33 H 3.230347 2.149850 6.130039 12.292397 3.149119 34 H 3.184522 4.939151 1.996287 8.188129 4.300777 35 H 5.108036 6.107520 3.321352 10.945043 6.144380 36 H 6.957268 8.965099 3.350487 7.704956 8.263787 37 H 6.952136 9.151468 4.067917 5.637018 8.172951 38 H 8.139170 10.377342 5.836365 3.485726 9.203242 39 H 6.652176 8.716459 4.893916 3.488760 7.522124 40 H 5.146829 7.227898 2.520393 5.649503 6.236724 41 H 4.117543 4.374755 4.992364 10.825834 4.447747 42 H 7.020231 6.016813 8.302769 15.001201 6.959637 43 H 6.640599 5.952165 7.431854 14.707585 6.870599 44 H 3.261989 3.974657 4.036340 10.907584 4.128459 45 H 2.514257 4.194641 2.729270 9.137417 3.750338 46 H 5.575807 6.859404 2.970292 9.616408 6.573424 47 H 6.619095 7.851089 3.465978 10.531840 7.694372 48 H 6.029974 6.829789 4.171016 11.311901 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756169 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956440 2.519247 1.506547 2.483372 17 C 7.214471 4.761986 4.812060 3.914128 4.678564 18 C 6.674031 4.354083 4.270815 3.670323 4.345714 19 C 10.400479 8.933154 8.942112 8.924771 9.257293 20 C 7.397368 5.332068 5.290028 4.937468 5.477222 21 C 8.384904 6.363225 6.525752 6.143770 6.767207 22 C 9.270118 7.443614 7.596297 7.343459 7.881431 23 C 9.271404 7.635712 7.632737 7.538687 7.920494 24 C 8.389165 6.804419 6.612789 6.601532 6.860791 25 C 7.406367 5.607220 5.355509 5.238505 5.550062 26 C 3.204744 2.505950 1.524018 2.531182 3.008095 27 C 3.581222 3.566355 2.536460 3.624468 3.678048 28 C 4.212669 4.696448 3.806788 4.770071 4.688070 29 C 4.522287 5.052049 4.347541 5.121793 5.142011 30 C 4.224757 4.366844 3.843046 4.414748 4.684289 31 C 3.570044 3.090480 2.553974 3.112023 3.646446 32 H 3.131142 4.457894 5.180792 6.613879 7.562435 33 H 1.081540 2.859105 3.531503 4.813196 5.838049 34 H 4.318452 2.635002 1.931290 2.521942 3.087164 35 H 4.885361 2.765290 2.165576 1.093144 2.160361 36 H 8.138207 5.719105 5.870135 4.950113 5.679517 37 H 8.620126 6.508247 6.806803 6.303674 7.044458 38 H 10.108580 8.302741 8.556046 8.275100 8.863076 39 H 8.643986 7.270287 6.963182 7.082456 7.203630 40 H 6.853494 5.127530 4.644038 4.613842 4.771963 41 H 3.884473 3.816378 2.738217 3.875897 3.821547 42 H 5.345794 6.096883 5.430436 6.173880 6.111711 43 H 4.883272 5.043546 4.687996 5.084987 5.401490 44 H 2.742169 1.091383 2.188266 2.814224 4.237461 45 H 3.313245 1.091540 2.178847 2.763497 4.186622 46 H 5.991928 4.195690 2.767959 2.164036 1.091870 47 H 6.786333 4.711890 3.502371 2.170383 1.092123 48 H 5.787560 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539453 4.938568 3.764853 2.455697 2.420779 25 C 4.155196 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761375 10.327929 6.781748 27 C 4.888407 7.255707 6.591166 10.609834 7.425906 28 C 6.138535 8.540382 7.941089 11.958265 8.807422 29 C 6.574915 8.973692 8.563276 12.979131 9.578880 30 C 5.853507 8.176278 7.947071 12.757357 9.094501 31 C 4.505101 6.810736 6.585068 11.495746 7.753085 32 H 6.788915 8.019776 7.120546 8.983443 7.223167 33 H 5.690463 7.598457 7.197686 11.301017 8.072303 34 H 2.504686 4.260991 3.244878 7.134558 3.842409 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209214 6.600767 2.935604 37 H 4.817788 2.736320 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878844 4.636388 2.673430 3.405573 40 H 3.774803 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879732 6.994637 42 H 7.640293 10.040522 9.641593 14.004918 10.652592 43 H 6.486263 8.714656 8.629118 13.629431 9.850479 44 H 3.346442 5.072551 4.942840 9.818233 6.063551 45 H 2.568046 3.920113 3.501857 8.053025 4.426035 46 H 2.756479 4.792951 4.176459 8.557175 5.071399 47 H 2.695912 4.495564 4.397030 9.427623 5.582302 48 H 3.437557 5.712119 5.400467 10.232197 6.522808 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040639 9.090371 9.055528 7.963837 6.747995 27 C 8.745401 9.665196 9.434396 8.229443 7.135676 28 C 10.127240 11.051314 10.803431 9.580458 8.506772 29 C 10.857424 11.880525 11.761684 10.597288 9.443596 30 C 10.304817 11.424987 11.467209 10.398931 9.160055 31 C 8.941144 10.082198 10.179484 9.159741 7.891877 32 H 8.018111 8.471260 8.183238 7.399686 6.885465 33 H 9.083737 10.056167 10.119575 9.224180 8.159499 34 H 5.164903 6.049797 5.881156 4.765436 3.585582 35 H 6.797229 8.069101 8.395334 7.546510 6.170297 36 H 2.925419 4.245399 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140752 8.776175 7.516136 6.523522 42 H 11.936919 12.950529 12.805815 11.622187 10.488547 43 H 11.010283 12.182478 12.310671 11.291787 10.020972 44 H 7.008315 8.169253 8.490643 7.734513 6.499919 45 H 5.359744 6.452217 6.740463 6.028829 4.845813 46 H 6.428546 7.414056 7.283387 6.127377 4.895892 47 H 6.782585 7.935660 8.076661 7.110051 5.797917 48 H 7.827486 8.928386 8.918399 7.807364 6.525340 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476035 6.264509 7.038954 7.092960 33 H 3.034799 3.512292 3.880245 3.869226 3.431282 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019572 4.063755 36 H 7.287581 8.329535 9.607634 10.007331 9.163345 37 H 8.326103 9.169411 10.532891 11.146671 10.470422 38 H 10.063552 10.683269 12.069437 12.867066 12.364915 39 H 8.202689 8.286505 9.589974 10.701470 10.643125 40 H 5.939793 6.211906 7.563697 8.552713 8.362269 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983136 4.909235 4.960300 4.027789 45 H 3.456949 4.471115 5.687872 6.111807 5.415212 46 H 3.349254 3.698030 4.806171 5.522576 5.295064 47 H 4.008993 4.733384 5.660672 5.994465 5.439583 48 H 2.668672 3.179044 3.942081 4.286196 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978159 4.163942 0.000000 34 H 4.435483 4.928637 4.897660 0.000000 35 H 2.794234 7.125438 4.732070 3.525414 0.000000 36 H 7.802126 8.839839 8.525047 5.301014 5.200430 37 H 9.088645 8.481697 9.249761 5.693082 6.803280 38 H 11.008778 9.237497 10.896727 7.073188 8.938338 39 H 9.476057 7.437529 9.508709 5.044915 8.090183 40 H 7.150033 6.496069 7.571635 2.796112 5.628846 41 H 3.371672 5.128915 4.093405 3.183355 4.515383 42 H 3.388311 7.799573 4.631039 6.936516 6.026702 43 H 2.134223 7.888152 3.953956 6.557564 4.531532 44 H 2.794351 5.163903 2.704161 3.625315 2.586076 45 H 4.097225 4.597398 3.802838 2.518760 3.093423 46 H 4.291472 7.307736 6.166836 2.638708 3.062680 47 H 4.444624 8.538645 6.761857 3.911815 2.516201 48 H 3.115905 7.775867 5.644772 3.736524 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710546 2.465337 0.000000 39 H 6.291959 4.959199 4.300407 0.000000 40 H 4.750645 4.297056 4.959206 2.480372 0.000000 41 H 8.262571 8.872409 10.181840 7.468405 5.552260 42 H 11.069563 12.229782 13.941313 11.687606 9.578414 43 H 9.649591 11.089916 13.089006 11.590444 9.267719 44 H 5.959309 7.005672 8.971300 8.263977 6.072745 45 H 4.826632 5.466960 7.273201 6.602147 4.538018 46 H 5.805930 6.864300 8.441846 6.355398 4.010032 47 H 5.389046 6.971816 8.869965 7.526424 5.130884 48 H 6.710902 8.106942 9.920525 8.073314 5.681907 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957375 4.500019 0.000000 45 H 4.551777 7.167039 6.063527 1.778651 0.000000 46 H 3.526549 6.486306 6.131794 4.755638 4.373538 47 H 4.898590 6.915771 6.024330 4.920833 4.846717 48 H 3.518227 5.189467 4.628744 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461534757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000005 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000125 -0.000003475 -0.000001642 2 9 -0.000001040 -0.000001579 -0.000000373 3 9 0.000001550 0.000003785 0.000001282 4 8 0.000000603 0.000001077 0.000000433 5 7 -0.000002473 0.000001182 0.000001269 6 7 -0.000002587 0.000001643 0.000001664 7 7 -0.000003823 0.000002987 0.000002611 8 7 0.000000718 -0.000001008 -0.000000787 9 7 0.000001143 0.000001236 0.000000185 10 6 -0.000003065 0.000002503 0.000002167 11 6 -0.000002992 0.000001310 0.000001421 12 6 -0.000001657 -0.000000174 0.000000465 13 6 0.000000031 -0.000000080 0.000000036 14 6 0.000000779 -0.000001258 -0.000000802 15 6 0.000002323 -0.000000975 -0.000001266 16 6 0.000000386 -0.000002189 -0.000001082 17 6 -0.000000052 -0.000003600 -0.000001603 18 6 0.000000462 -0.000001808 -0.000001050 19 6 0.000001218 0.000000714 0.000000170 20 6 0.000000531 -0.000001215 -0.000000763 21 6 -0.000000057 -0.000001953 -0.000000839 22 6 -0.000000138 -0.000001190 -0.000000609 23 6 0.000000898 0.000000024 -0.000000327 24 6 0.000001450 0.000000818 -0.000000385 25 6 0.000001438 0.000000054 -0.000000404 26 6 0.000000163 0.000000695 0.000000159 27 6 0.000000787 0.000001918 0.000000723 28 6 0.000001024 0.000002408 0.000000754 29 6 0.000000373 0.000001712 0.000000642 30 6 -0.000000296 0.000000286 0.000000312 31 6 -0.000000365 -0.000000232 -0.000000062 32 1 -0.000003439 0.000003583 0.000002829 33 1 -0.000003010 0.000001133 0.000001566 34 1 0.000000623 0.000000727 0.000000092 35 1 0.000000254 -0.000002109 -0.000001080 36 1 -0.000000199 -0.000004254 -0.000001899 37 1 -0.000000643 -0.000003017 -0.000001181 38 1 -0.000000366 -0.000001858 -0.000000706 39 1 0.000002126 0.000001793 0.000000173 40 1 0.000001820 0.000000630 -0.000000259 41 1 0.000001204 0.000002635 0.000000834 42 1 0.000000521 0.000002089 0.000000804 43 1 -0.000000723 -0.000000388 0.000000047 44 1 -0.000002247 -0.000001144 0.000000269 45 1 -0.000001872 -0.000000733 0.000000233 46 1 0.000002914 -0.000000146 -0.000000995 47 1 0.000002985 -0.000001908 -0.000001857 48 1 0.000002595 -0.000000647 -0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001585 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 0.000000070 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 38 68 DE= 3.96D-11 DEPred=-1.50D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00157 0.00252 0.00360 0.00489 Eigenvalues --- 0.00616 0.00983 0.01042 0.01318 0.01629 Eigenvalues --- 0.01737 0.01819 0.01895 0.02057 0.02097 Eigenvalues --- 0.02150 0.02157 0.02181 0.02186 0.02196 Eigenvalues --- 0.02203 0.02212 0.02220 0.02232 0.02237 Eigenvalues --- 0.02263 0.02266 0.02279 0.02283 0.02404 Eigenvalues --- 0.02485 0.02629 0.03341 0.03782 0.04583 Eigenvalues --- 0.04744 0.04898 0.05429 0.05498 0.05664 Eigenvalues --- 0.05823 0.06158 0.06439 0.06916 0.07683 Eigenvalues --- 0.08060 0.08511 0.09128 0.09494 0.12611 Eigenvalues --- 0.13571 0.15337 0.15707 0.15877 0.15946 Eigenvalues --- 0.15995 0.15999 0.16005 0.16006 0.16008 Eigenvalues --- 0.16018 0.16039 0.16149 0.16879 0.17149 Eigenvalues --- 0.18610 0.19574 0.20815 0.21933 0.22110 Eigenvalues --- 0.22297 0.22835 0.23166 0.23547 0.23898 Eigenvalues --- 0.24492 0.24627 0.24799 0.24933 0.24960 Eigenvalues --- 0.25136 0.25500 0.25898 0.26405 0.26958 Eigenvalues --- 0.27645 0.29295 0.29386 0.29932 0.30756 Eigenvalues --- 0.32852 0.33252 0.34314 0.34543 0.34590 Eigenvalues --- 0.34706 0.34838 0.35018 0.35319 0.35447 Eigenvalues --- 0.35493 0.35530 0.35543 0.35567 0.35596 Eigenvalues --- 0.35675 0.35781 0.36008 0.36124 0.38374 Eigenvalues --- 0.38842 0.39269 0.40794 0.42540 0.42800 Eigenvalues --- 0.43504 0.43756 0.45833 0.46158 0.46362 Eigenvalues --- 0.46698 0.46963 0.47310 0.47450 0.47748 Eigenvalues --- 0.48058 0.48756 0.50093 0.51595 0.52829 Eigenvalues --- 0.53660 0.53755 0.55664 0.56678 0.59845 Eigenvalues --- 0.64803 0.66884 1.29971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.67767448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31242291D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 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0.02513 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.214671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962888 7.941628 6.658580 2 9 0 -2.021683 10.798243 2.891803 3 9 0 2.340142 9.548743 -0.065749 4 8 0 1.107778 8.410790 4.429551 5 7 0 1.137147 11.162243 5.060777 6 7 0 2.176293 10.890394 5.875250 7 7 0 2.718762 12.534279 4.423037 8 7 0 -0.480997 7.355522 6.489427 9 7 0 3.709329 4.232372 12.048040 10 6 0 3.097612 11.737398 5.457366 11 6 0 1.479985 12.138117 4.199631 12 6 0 -0.086292 10.389855 5.134548 13 6 0 -0.045576 9.171303 4.177172 14 6 0 -1.328657 8.303241 4.362008 15 6 0 -1.298346 7.074227 3.443589 16 6 0 -1.460460 7.856823 5.794845 17 6 0 -2.194809 7.253610 8.031947 18 6 0 -0.875210 7.013557 7.768234 19 6 0 2.936694 4.705305 11.327152 20 6 0 0.108118 6.427770 8.697546 21 6 0 -0.141893 6.379938 10.075013 22 6 0 0.780116 5.813295 10.940736 23 6 0 1.975529 5.291998 10.432149 24 6 0 2.241592 5.342764 9.059790 25 6 0 1.310174 5.908480 8.201755 26 6 0 0.055297 9.666601 2.739418 27 6 0 1.169642 9.361762 1.958929 28 6 0 1.256977 9.855258 0.666160 29 6 0 0.273911 10.652392 0.102197 30 6 0 -0.842605 10.962916 0.872043 31 6 0 -0.929575 10.468192 2.162373 32 1 0 4.074075 11.786666 5.917546 33 1 0 0.802414 12.521205 3.448719 34 1 0 0.991278 7.990993 5.300416 35 1 0 -2.195758 8.921242 4.114669 36 1 0 -2.751511 7.047768 8.933976 37 1 0 -1.055170 6.803861 10.478656 38 1 0 0.585935 5.779302 12.006705 39 1 0 3.170571 4.938219 8.674176 40 1 0 1.505583 5.945780 7.136360 41 1 0 1.963363 8.748330 2.365244 42 1 0 0.385673 11.017540 -0.911549 43 1 0 -1.644735 11.582311 0.488398 44 1 0 -0.932450 11.037353 4.898160 45 1 0 -0.174679 10.048358 6.167518 46 1 0 -0.408017 6.477766 3.652705 47 1 0 -2.184047 6.456684 3.607620 48 1 0 -1.277996 7.380615 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820241 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664655 4.225887 4.798060 0.000000 5 N 5.453038 3.849045 5.507436 2.823084 0.000000 6 N 5.976622 5.150966 6.092811 3.062712 1.347996 7 N 7.640107 5.275444 5.404257 4.427017 2.188767 8 N 2.555762 5.212383 7.465881 2.807291 4.376135 9 N 9.344696 12.640879 13.299713 9.070206 10.171582 10 C 7.251238 5.802698 5.989055 4.010258 2.081228 11 C 6.587570 3.970813 5.063418 3.752915 1.345898 12 C 4.073241 2.990388 5.799840 2.416510 1.448734 13 C 4.022462 2.864280 4.882263 1.404386 2.478595 14 C 2.841781 2.977720 5.883570 2.439743 3.839579 15 C 3.722802 3.833533 5.628257 2.923688 5.025813 16 C 1.735086 4.170680 7.187053 2.960870 4.267578 17 C 1.717396 6.246237 9.560654 5.022291 5.933566 18 C 2.539891 6.278361 8.839510 4.126900 5.347102 19 C 8.189897 11.526686 12.394070 8.040675 9.175940 20 C 3.985000 7.572565 9.566491 4.811182 6.058072 21 C 4.697755 8.640227 10.910403 6.128399 7.046201 22 C 6.072622 9.873454 11.727317 7.017825 7.956924 23 C 6.756354 10.156439 11.333962 6.819900 8.000894 24 C 6.293371 9.272638 10.048654 5.668989 7.146904 25 C 4.977362 7.950259 9.091973 4.531229 6.123537 26 C 5.238779 2.370164 3.619858 2.354002 2.965814 27 C 6.417266 3.621917 2.346136 2.648046 3.586676 28 C 7.574849 4.073367 1.342717 4.033839 4.586417 29 C 7.798159 3.615651 2.348522 4.944301 5.058917 30 C 6.863512 2.344520 3.606829 4.793037 4.637310 31 C 5.543805 1.354143 4.062137 3.677473 3.626816 32 H 8.053093 6.876799 6.619264 4.733877 3.122420 33 H 6.741901 3.354739 4.853002 4.236837 2.134843 34 H 4.181205 4.770744 5.748196 0.973760 3.183635 35 H 2.831893 2.246961 6.200326 3.357537 4.126192 36 H 2.453791 7.148885 10.638367 6.086196 6.859463 37 H 4.418923 8.628416 11.412581 6.622102 7.290759 38 H 6.772904 10.727109 12.768323 8.038054 8.804874 39 H 7.120563 9.733201 9.916291 5.859241 7.478632 40 H 4.917206 7.348759 8.096185 3.682572 5.626302 41 H 6.584182 4.512205 2.586958 2.259939 3.711537 42 H 8.830683 4.506544 2.587024 5.986980 6.021156 43 H 7.284453 2.556014 4.507962 5.759128 5.368610 44 H 4.099423 2.295445 6.129129 3.358714 2.079730 45 H 3.528961 3.834587 6.739997 2.710508 2.046095 46 H 4.207796 4.674335 5.550692 2.576375 5.129769 47 H 3.481381 4.403168 6.597178 3.915381 5.940058 48 H 4.618326 3.532667 4.883502 3.300190 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464720 6.428682 0.000000 9 N 9.207757 11.315634 7.629619 0.000000 10 C 1.319421 1.359553 5.750864 10.006828 0.000000 11 C 2.202126 1.319630 5.653480 11.360824 2.087868 12 C 2.432791 3.601823 3.346441 10.005884 3.472367 13 C 3.282598 4.360232 2.972066 10.022122 4.254806 14 C 4.611718 5.855511 2.478430 10.051288 5.708337 15 C 5.705192 6.848989 3.166120 10.353238 6.717508 16 C 4.736559 6.420775 1.301190 8.886271 5.995730 17 C 6.081453 8.065536 2.308009 7.753434 7.398821 18 C 5.284404 7.388190 1.381192 6.860739 6.590759 19 C 8.279902 10.440648 6.489055 1.157718 9.161366 20 C 5.670778 7.897870 2.466490 5.386493 6.901304 21 C 6.584543 8.831992 3.731378 4.830817 7.779424 22 C 7.306531 9.560877 4.876784 3.507953 8.398401 23 C 7.221335 9.439940 5.083081 2.596146 8.218925 24 C 6.397012 8.570010 4.250935 3.509539 7.389288 25 C 5.566170 7.756548 2.869544 4.833136 6.686022 26 C 3.978660 4.260539 4.437484 11.381268 4.575055 27 C 4.322919 4.305400 5.222549 11.599604 4.647556 28 C 5.389923 4.840258 6.571124 12.929736 5.466813 29 C 6.083079 5.309280 7.227444 13.990066 6.150477 30 C 5.843893 5.268973 6.685736 13.817498 6.095107 31 C 4.859025 4.763368 5.349144 12.575027 5.355941 32 H 2.099207 2.151594 6.380499 9.735675 1.080589 33 H 3.230347 2.149850 6.130035 12.292406 3.149119 34 H 3.184529 4.939175 1.996287 8.188129 4.300794 35 H 5.108036 6.107506 3.321349 10.945042 6.144375 36 H 6.957358 8.965169 3.350487 7.704953 8.263878 37 H 6.952226 9.151545 4.067918 5.637018 8.173050 38 H 8.139240 10.377412 5.836366 3.485727 9.203329 39 H 6.652140 8.716447 4.893918 3.488759 7.522103 40 H 5.146791 7.227880 2.520396 5.649502 6.236699 41 H 4.117514 4.374763 4.992364 10.825841 4.447726 42 H 7.020194 6.016777 8.302767 15.001205 6.959590 43 H 6.640571 5.952120 7.431849 14.707581 6.870557 44 H 3.261991 3.974655 4.036313 10.907551 4.128460 45 H 2.514262 4.194641 2.729253 9.137383 3.750342 46 H 5.575810 6.859411 2.970316 9.616444 6.573430 47 H 6.619101 7.851090 3.465992 10.531863 7.694377 48 H 6.029970 6.829784 4.171032 11.311930 6.892286 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336140 1.550192 0.000000 14 C 4.756166 2.548382 1.560126 0.000000 15 C 5.825264 3.914308 2.550549 1.534564 0.000000 16 C 5.433268 2.956447 2.519250 1.506547 2.483372 17 C 7.214511 4.762016 4.812072 3.914128 4.678552 18 C 6.674053 4.354088 4.270818 3.670324 4.345719 19 C 10.400493 8.933135 8.942108 8.924774 9.257317 20 C 7.397387 5.332061 5.290027 4.937470 5.477236 21 C 8.384941 6.363232 6.525759 6.143772 6.767215 22 C 9.270151 7.443614 7.596301 7.343461 7.881444 23 C 9.271418 7.635695 7.632733 7.538690 7.920515 24 C 8.389161 6.804388 6.612776 6.601535 6.860819 25 C 7.406362 5.607191 5.355496 5.238508 5.550088 26 C 3.204738 2.505951 1.524018 2.531181 3.008091 27 C 3.581229 3.566357 2.536460 3.624466 3.678043 28 C 4.212670 4.696452 3.806789 4.770069 4.688062 29 C 4.522273 5.052052 4.347542 5.121790 5.142000 30 C 4.224732 4.366848 3.843047 4.414745 4.684278 31 C 3.570021 3.090483 2.553975 3.112021 3.646438 32 H 3.131143 4.457895 5.180787 6.613885 7.562437 33 H 1.081539 2.859103 3.531512 4.813188 5.838046 34 H 4.318473 2.634997 1.931289 2.521946 3.087174 35 H 4.885345 2.765289 2.165576 1.093144 2.160361 36 H 8.138258 5.719142 5.870151 4.950113 5.679501 37 H 8.620177 6.508269 6.806818 6.303676 7.044459 38 H 10.108623 8.302748 8.556054 8.275103 8.863086 39 H 8.643967 7.270245 6.963164 7.082459 7.203665 40 H 6.853472 5.127487 4.644016 4.613846 4.771998 41 H 3.884493 3.816378 2.738216 3.875896 3.821544 42 H 5.345780 6.096887 5.430437 6.173876 6.111699 43 H 4.883241 5.043551 4.687997 5.084983 5.401477 44 H 2.742165 1.091383 2.188268 2.814216 4.237455 45 H 3.313244 1.091540 2.178846 2.763506 4.186630 46 H 5.991933 4.195689 2.767954 2.164035 1.091870 47 H 6.786331 4.711891 3.502371 2.170384 1.092123 48 H 5.787556 4.240168 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609429 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025208 2.502091 3.721551 1.400788 22 C 5.972971 4.402924 3.774321 2.455155 2.420963 23 C 6.315769 5.196212 4.264613 1.438428 2.790350 24 C 5.539454 4.938568 3.764853 2.455698 2.420779 25 C 4.155197 3.758073 2.486973 3.723078 1.400146 26 C 3.861146 6.236695 5.761378 10.327927 6.781749 27 C 4.888407 7.255714 6.591169 10.609838 7.425908 28 C 6.138535 8.540388 7.941092 11.958270 8.807424 29 C 6.574914 8.973697 8.563278 12.979133 9.578881 30 C 5.853507 8.176285 7.947072 12.757355 9.094500 31 C 4.505102 6.810746 6.585069 11.495742 7.753084 32 H 6.788947 8.019863 7.120607 8.983493 7.223226 33 H 5.690463 7.598479 7.197695 11.301024 8.072310 34 H 2.504691 4.261003 3.244885 7.134559 3.842412 35 H 2.120529 4.257472 4.328007 9.804901 5.703333 36 H 3.489345 1.079789 2.209215 6.600765 2.935604 37 H 4.817788 2.736318 2.724472 4.588993 2.160332 38 H 6.862290 5.069992 4.650050 2.672326 3.405782 39 H 6.185082 5.878844 4.636389 2.673431 3.405574 40 H 3.774806 4.025593 2.684695 4.598869 2.150007 41 H 4.927424 7.185827 6.345017 9.879738 6.994640 42 H 7.640292 10.040527 9.641594 14.004921 10.652593 43 H 6.486262 8.714664 8.629119 13.629427 9.850477 44 H 3.346433 5.072562 4.942827 9.818200 6.063528 45 H 2.568062 3.920158 3.501864 8.052992 4.426023 46 H 2.756483 4.792945 4.176472 8.557210 5.071422 47 H 2.695908 4.495540 4.397030 9.427645 5.582312 48 H 3.437557 5.712108 5.400473 10.232224 6.522822 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040646 9.090377 9.055526 7.963828 6.747986 27 C 8.745411 9.665206 9.434399 8.229438 7.135669 28 C 10.127251 11.051325 10.803435 9.580454 8.506766 29 C 10.857432 11.880532 11.761686 10.597283 9.443589 30 C 10.304822 11.424990 11.467207 10.398923 9.160047 31 C 8.941149 10.082201 10.179480 9.159731 7.891868 32 H 8.018206 8.471350 8.183291 7.399701 6.885480 33 H 9.083757 10.056186 10.119581 9.224173 8.159491 34 H 5.164915 6.049807 5.881157 4.765427 3.585570 35 H 6.797226 8.069098 8.395332 7.546509 6.170296 36 H 2.925417 4.245397 5.260433 5.277684 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145908 1.083809 41 H 8.335582 9.140764 8.776180 7.516132 6.523516 42 H 11.936927 12.950537 12.805817 11.622182 10.488541 43 H 11.010286 12.182480 12.310667 11.291778 10.020963 44 H 7.008302 8.169234 8.490612 7.734472 6.499880 45 H 5.359748 6.452209 6.740433 6.028783 4.845771 46 H 6.428564 7.414080 7.283420 6.127416 4.895929 47 H 6.782585 7.935666 8.076680 7.110081 5.797946 48 H 7.827495 8.928401 8.918424 7.807396 6.525368 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544885 5.475997 6.264458 7.038900 7.092913 33 H 3.034807 3.512322 3.880275 3.869236 3.431270 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741190 4.020844 4.968499 5.019570 4.063752 36 H 7.287593 8.329543 9.607641 10.007338 9.163355 37 H 8.326117 9.169427 10.532907 11.146684 10.470432 38 H 10.063562 10.683283 12.069452 12.867077 12.364922 39 H 8.202675 8.286495 9.589965 10.701460 10.643112 40 H 5.939776 6.211890 7.563684 8.552699 8.362255 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741309 3.983149 4.909253 4.960320 4.027808 45 H 3.456949 4.471111 5.687870 6.111809 5.415219 46 H 3.349243 3.698016 4.806154 5.522558 5.295047 47 H 4.008991 4.733380 5.660666 5.994458 5.439576 48 H 2.668671 3.179044 3.942076 4.286185 3.916994 31 32 33 34 35 31 C 0.000000 32 H 6.393451 0.000000 33 H 2.978143 4.163943 0.000000 34 H 4.435483 4.928654 4.897681 0.000000 35 H 2.794233 7.125436 4.732046 3.525416 0.000000 36 H 7.802138 8.839945 8.525077 5.301028 5.200431 37 H 9.088656 8.481817 9.249792 5.693101 6.803277 38 H 11.008784 9.237608 10.896754 7.073202 8.938335 39 H 9.476042 7.437510 9.508693 5.044898 8.090183 40 H 7.150018 6.496046 7.571615 2.796085 5.628847 41 H 3.371672 5.128883 4.093447 3.183355 4.515382 42 H 3.388311 7.799513 4.631049 6.936516 6.026700 43 H 2.134222 7.888105 3.953930 6.557564 4.531529 44 H 2.794367 5.163905 2.704154 3.625307 2.586065 45 H 4.097233 4.597403 3.802834 2.518744 3.093435 46 H 4.291458 7.307742 6.166840 2.638719 3.062679 47 H 4.444619 8.538651 6.761850 3.911822 2.516204 48 H 3.115894 7.775860 5.644768 3.736538 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291959 4.959199 4.300409 0.000000 40 H 4.750647 4.297058 4.959206 2.480371 0.000000 41 H 8.262578 8.872427 10.181857 7.468395 5.552243 42 H 11.069570 12.229795 13.941324 11.687597 9.578402 43 H 9.649602 11.089925 13.089010 11.590431 9.267706 44 H 5.959327 7.005673 8.971288 8.263929 6.072698 45 H 4.826686 5.466986 7.273203 6.602087 4.537960 46 H 5.805919 6.864310 8.441866 6.355444 4.010078 47 H 5.389014 6.971803 8.869965 7.526464 5.130926 48 H 6.710885 8.106943 9.920537 8.073352 5.681943 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476721 5.957396 4.500037 0.000000 45 H 4.551767 7.167042 6.063537 1.778650 0.000000 46 H 3.526537 6.486286 6.131777 4.755631 4.373541 47 H 4.898587 6.915762 6.024322 4.920825 4.846727 48 H 3.518233 5.189455 4.628727 4.444696 4.750115 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9454692953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000011 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3115. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3493 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1474. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000045 -0.000003998 -0.000001977 2 9 -0.000000932 -0.000001518 -0.000000331 3 9 0.000001818 0.000003723 0.000001111 4 8 0.000000688 0.000000764 0.000000505 5 7 -0.000002383 0.000001438 0.000001417 6 7 -0.000002400 0.000001506 0.000001925 7 7 -0.000003260 0.000002858 0.000002280 8 7 0.000000650 -0.000001425 -0.000000690 9 7 0.000001144 0.000001361 0.000000202 10 6 -0.000003723 0.000002744 0.000002194 11 6 -0.000002960 0.000001249 0.000001722 12 6 -0.000001628 -0.000000957 0.000000168 13 6 -0.000000434 0.000000581 -0.000000103 14 6 0.000000877 -0.000001309 -0.000000890 15 6 0.000002524 -0.000000916 -0.000001067 16 6 0.000000556 -0.000001565 -0.000000955 17 6 0.000000167 -0.000002980 -0.000001482 18 6 0.000000454 -0.000002154 -0.000001186 19 6 0.000001264 0.000000513 0.000000112 20 6 0.000000620 -0.000001370 -0.000000687 21 6 -0.000000062 -0.000001846 -0.000001239 22 6 0.000000406 -0.000001484 -0.000000664 23 6 0.000000613 0.000000216 -0.000000256 24 6 0.000001522 0.000000728 -0.000000013 25 6 0.000001040 0.000000140 -0.000000343 26 6 0.000000011 0.000000485 0.000000203 27 6 0.000000973 0.000001950 0.000000543 28 6 0.000000488 0.000002558 0.000001287 29 6 0.000000562 0.000001635 0.000000467 30 6 -0.000000216 0.000000259 0.000000196 31 6 -0.000000558 -0.000000242 0.000000257 32 1 -0.000003547 0.000003647 0.000002801 33 1 -0.000003010 0.000001244 0.000001462 34 1 0.000000622 0.000000756 0.000000107 35 1 0.000000188 -0.000002078 -0.000001113 36 1 -0.000000061 -0.000004131 -0.000001917 37 1 -0.000000654 -0.000002945 -0.000001246 38 1 -0.000000294 -0.000001848 -0.000000772 39 1 0.000002053 0.000001817 0.000000243 40 1 0.000001744 0.000000683 -0.000000283 41 1 0.000001240 0.000002648 0.000000796 42 1 0.000000476 0.000002093 0.000000864 43 1 -0.000000721 -0.000000388 0.000000040 44 1 -0.000002288 -0.000000940 -0.000000012 45 1 -0.000001875 -0.000000728 0.000000304 46 1 0.000002876 -0.000000187 -0.000001045 47 1 0.000002866 -0.000001956 -0.000001841 48 1 0.000002607 -0.000000634 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004131 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000125 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 38 39 65 69 DE= -3.68D-11 DEPred=-2.21D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00102 0.00236 0.00282 0.00406 0.00528 Eigenvalues --- 0.00681 0.00965 0.01015 0.01285 0.01586 Eigenvalues --- 0.01711 0.01813 0.01889 0.02086 0.02103 Eigenvalues --- 0.02151 0.02158 0.02183 0.02189 0.02201 Eigenvalues --- 0.02211 0.02218 0.02222 0.02232 0.02240 Eigenvalues --- 0.02264 0.02270 0.02291 0.02294 0.02401 Eigenvalues --- 0.02486 0.02574 0.03383 0.04067 0.04563 Eigenvalues --- 0.04857 0.05195 0.05444 0.05547 0.05660 Eigenvalues --- 0.05818 0.06132 0.06583 0.06909 0.07694 Eigenvalues --- 0.08202 0.08327 0.08954 0.09606 0.12690 Eigenvalues --- 0.14960 0.15567 0.15718 0.15841 0.15923 Eigenvalues --- 0.15967 0.15999 0.16000 0.16005 0.16006 Eigenvalues --- 0.16019 0.16041 0.16064 0.16878 0.17257 Eigenvalues --- 0.18913 0.19504 0.21108 0.21943 0.22022 Eigenvalues --- 0.22757 0.22872 0.23094 0.23554 0.23813 Eigenvalues --- 0.24513 0.24610 0.24864 0.24968 0.24981 Eigenvalues --- 0.25447 0.25551 0.25838 0.26152 0.27079 Eigenvalues --- 0.28652 0.29345 0.29644 0.30661 0.31105 Eigenvalues --- 0.33146 0.33331 0.34210 0.34494 0.34559 Eigenvalues --- 0.34657 0.34762 0.34984 0.35309 0.35452 Eigenvalues --- 0.35490 0.35535 0.35546 0.35574 0.35597 Eigenvalues --- 0.35654 0.35830 0.36102 0.36146 0.38280 Eigenvalues --- 0.38768 0.39052 0.40779 0.42527 0.42682 Eigenvalues --- 0.43650 0.43960 0.45741 0.45833 0.46248 Eigenvalues --- 0.46619 0.46940 0.47244 0.47441 0.47769 Eigenvalues --- 0.48053 0.48913 0.50176 0.51810 0.52463 Eigenvalues --- 0.53613 0.53644 0.55238 0.56325 0.60226 Eigenvalues --- 0.64988 0.68510 1.29734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.11292962D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38288 0.61712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92784 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 -0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 0.00000 2.13498 A41 2.16036 -0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 0.00000 -0.00000 2.08473 A47 2.20437 0.00000 0.00000 -0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 0.00000 0.00000 2.08147 A51 2.10540 0.00000 -0.00000 -0.00000 -0.00000 2.10540 A52 2.09766 -0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 -0.00000 0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 0.00000 2.10452 A64 2.08301 -0.00000 -0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.275939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962880 7.941651 6.658585 2 9 0 -2.021691 10.798232 2.891794 3 9 0 2.340148 9.548755 -0.065747 4 8 0 1.107777 8.410797 4.429551 5 7 0 1.137136 11.162244 5.060785 6 7 0 2.176269 10.890395 5.875275 7 7 0 2.718764 12.534271 4.423060 8 7 0 -0.480997 7.355515 6.489421 9 7 0 3.709332 4.232362 12.048030 10 6 0 3.097596 11.737394 5.457400 11 6 0 1.479990 12.138111 4.199638 12 6 0 -0.086306 10.389857 5.134541 13 6 0 -0.045580 9.171304 4.177167 14 6 0 -1.328656 8.303234 4.362003 15 6 0 -1.298334 7.074217 3.443591 16 6 0 -1.460458 7.856823 5.794842 17 6 0 -2.194800 7.253639 8.031954 18 6 0 -0.875206 7.013565 7.768233 19 6 0 2.936696 4.705295 11.327142 20 6 0 0.108121 6.427773 8.697544 21 6 0 -0.141878 6.379959 10.075013 22 6 0 0.780130 5.813311 10.940733 23 6 0 1.975532 5.291992 10.432141 24 6 0 2.241583 5.342739 9.059780 25 6 0 1.310164 5.908460 8.201747 26 6 0 0.055294 9.666601 2.739413 27 6 0 1.169643 9.361768 1.958928 28 6 0 1.256979 9.855265 0.666159 29 6 0 0.273911 10.652393 0.102193 30 6 0 -0.842609 10.962911 0.872036 31 6 0 -0.929580 10.468187 2.162366 32 1 0 4.074052 11.786663 5.917594 33 1 0 0.802431 12.521198 3.448715 34 1 0 0.991277 7.990999 5.300416 35 1 0 -2.195760 8.921228 4.114659 36 1 0 -2.751497 7.047812 8.933989 37 1 0 -1.055145 6.803900 10.478659 38 1 0 0.585959 5.779333 12.006705 39 1 0 3.170553 4.938177 8.674162 40 1 0 1.505565 5.945746 7.136350 41 1 0 1.963367 8.748340 2.365244 42 1 0 0.385673 11.017542 -0.911552 43 1 0 -1.644741 11.582302 0.488389 44 1 0 -0.932460 11.037356 4.898141 45 1 0 -0.174706 10.048363 6.167511 46 1 0 -0.408005 6.477758 3.652715 47 1 0 -2.184034 6.456672 3.607618 48 1 0 -1.277978 7.380600 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820229 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664648 4.225886 4.798061 0.000000 5 N 5.453009 3.849053 5.507442 2.823079 0.000000 6 N 5.976581 5.150973 6.092832 3.062711 1.347996 7 N 7.640079 5.275464 5.404262 4.427003 2.188767 8 N 2.555762 5.212386 7.465882 2.807292 4.376133 9 N 9.344697 12.640884 13.299710 9.070206 10.171580 10 C 7.251199 5.802712 5.989075 4.010249 2.081227 11 C 6.587548 3.970831 5.063413 3.752901 1.345897 12 C 4.073218 2.990384 5.799839 2.416511 1.448734 13 C 4.022452 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977721 5.883572 2.439742 3.839578 15 C 3.722814 3.833538 5.628263 2.923685 5.025813 16 C 1.735085 4.170678 7.187054 2.960868 4.267568 17 C 1.717396 6.246227 9.560652 5.022284 5.933535 18 C 2.539891 6.278359 8.839510 4.126897 5.347086 19 C 8.189898 11.526690 12.394067 8.040675 9.175938 20 C 3.985000 7.572565 9.566491 4.811181 6.058061 21 C 4.697756 8.640224 10.910396 6.128391 7.046176 22 C 6.072623 9.873452 11.727311 7.017819 7.956904 23 C 6.756355 10.156442 11.333960 6.819900 8.000890 24 C 6.293370 9.272645 10.048658 5.668996 7.146915 25 C 4.977361 7.950266 9.091978 4.531237 6.123547 26 C 5.238772 2.370164 3.619858 2.354003 2.965821 27 C 6.417263 3.621917 2.346136 2.648047 3.586682 28 C 7.574846 4.073366 1.342717 4.033840 4.586425 29 C 7.798155 3.615651 2.348522 4.944301 5.058927 30 C 6.863506 2.344520 3.606829 4.793037 4.637321 31 C 5.543796 1.354142 4.062138 3.677473 3.626825 32 H 8.053049 6.876812 6.619292 4.733870 3.122419 33 H 6.741890 3.354763 4.852982 4.236823 2.134843 34 H 4.181198 4.770744 5.748196 0.973760 3.183629 35 H 2.831891 2.246963 6.200326 3.357537 4.126197 36 H 2.453792 7.148873 10.638365 6.086188 6.859426 37 H 4.418925 8.628408 11.412570 6.622089 7.290721 38 H 6.772906 10.727105 12.768313 8.038044 8.804846 39 H 7.120562 9.733212 9.916300 5.859253 7.478655 40 H 4.917204 7.348769 8.096197 3.682590 5.626327 41 H 6.584181 4.512205 2.586957 2.259941 3.711540 42 H 8.830679 4.506544 2.587024 5.986981 6.021166 43 H 7.284446 2.556015 4.507962 5.759128 5.368621 44 H 4.099410 2.295437 6.129117 3.358714 2.079730 45 H 3.528924 3.834577 6.740000 2.710515 2.046094 46 H 4.207805 4.674342 5.550705 2.576375 5.129768 47 H 3.481403 4.403170 6.597183 3.915381 5.940057 48 H 4.618339 3.532676 4.883504 3.300183 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464708 6.428673 0.000000 9 N 9.207746 11.315612 7.629618 0.000000 10 C 1.319421 1.359553 5.750849 10.006805 0.000000 11 C 2.202126 1.319630 5.653477 11.360814 2.087867 12 C 2.432791 3.601824 3.346448 10.005896 3.472366 13 C 3.282599 4.360230 2.972070 10.022125 4.254806 14 C 4.611713 5.855511 2.478429 10.051286 5.708333 15 C 5.705188 6.848987 3.166110 10.353223 6.717504 16 C 4.736540 6.420763 1.301190 8.886271 5.995712 17 C 6.081406 8.065501 2.308009 7.753435 7.398774 18 C 5.284373 7.388166 1.381192 6.860739 6.590726 19 C 8.279889 10.440627 6.489055 1.157718 9.161342 20 C 5.670753 7.897847 2.466489 5.386493 6.901274 21 C 6.584500 8.831953 3.731377 4.830817 7.779374 22 C 7.306494 9.560840 4.876783 3.507953 8.398354 23 C 7.221319 9.439918 5.083080 2.596146 8.218899 24 C 6.397016 8.570005 4.250935 3.509539 7.389284 25 C 5.566173 7.756545 2.869544 4.833136 6.686017 26 C 3.978673 4.260548 4.437486 11.381269 4.575067 27 C 4.322936 4.305404 5.222551 11.599604 4.647571 28 C 5.389942 4.840268 6.571125 12.929735 5.466834 29 C 6.083099 5.309300 7.227446 13.990066 6.150501 30 C 5.843910 5.268996 6.685738 13.817500 6.095129 31 C 4.859038 4.763387 5.349146 12.575030 5.355958 32 H 2.099207 2.151594 6.380481 9.735642 1.080589 33 H 3.230347 2.149850 6.130038 12.292400 3.149119 34 H 3.184520 4.939158 1.996288 8.188130 4.300779 35 H 5.108035 6.107515 3.321351 10.945043 6.144377 36 H 6.957302 8.965125 3.350487 7.704955 8.263822 37 H 6.952167 9.151492 4.067917 5.637019 8.172984 38 H 8.139193 10.377365 5.836365 3.485726 9.203272 39 H 6.652162 8.716456 4.893917 3.488760 7.522116 40 H 5.146815 7.227894 2.520395 5.649503 6.236716 41 H 4.117529 4.374757 4.992366 10.825839 4.447735 42 H 7.020215 6.016799 8.302769 15.001205 6.959616 43 H 6.640587 5.952147 7.431851 14.707583 6.870581 44 H 3.261991 3.974656 4.036329 10.907571 4.128459 45 H 2.514260 4.194641 2.729262 9.137403 3.750340 46 H 5.575806 6.859407 2.970300 9.616423 6.573424 47 H 6.619095 7.851089 3.465984 10.531851 7.694371 48 H 6.029969 6.829786 4.171022 11.311912 6.892286 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336137 1.550192 0.000000 14 C 4.756168 2.548381 1.560126 0.000000 15 C 5.825265 3.914306 2.550549 1.534563 0.000000 16 C 5.433262 2.956443 2.519248 1.506547 2.483372 17 C 7.214485 4.761997 4.812065 3.914128 4.678559 18 C 6.674039 4.354084 4.270816 3.670323 4.345716 19 C 10.400484 8.933146 8.942111 8.924773 9.257303 20 C 7.397374 5.332064 5.290027 4.937469 5.477228 21 C 8.384915 6.363225 6.525754 6.143770 6.767211 22 C 9.270127 7.443612 7.596298 7.343459 7.881436 23 C 9.271408 7.635704 7.632736 7.538689 7.920502 24 C 8.389164 6.804408 6.612785 6.601534 6.860802 25 C 7.406366 5.607210 5.355505 5.238507 5.550072 26 C 3.204743 2.505950 1.524018 2.531182 3.008094 27 C 3.581226 3.566356 2.536460 3.624467 3.678046 28 C 4.212671 4.696449 3.806789 4.770070 4.688068 29 C 4.522283 5.052050 4.347541 5.121791 5.142008 30 C 4.224748 4.366845 3.843046 4.414747 4.684285 31 C 3.570035 3.090481 2.553974 3.112022 3.646443 32 H 3.131142 4.457894 5.180787 6.613879 7.562432 33 H 1.081539 2.859104 3.531509 4.813195 5.838052 34 H 4.318459 2.634999 1.931290 2.521944 3.087168 35 H 4.885355 2.765289 2.165576 1.093144 2.160361 36 H 8.138225 5.719118 5.870141 4.950113 5.679512 37 H 8.620140 6.508251 6.806807 6.303674 7.044459 38 H 10.108592 8.302741 8.556048 8.275101 8.863081 39 H 8.643981 7.270272 6.963177 7.082458 7.203644 40 H 6.853489 5.127515 4.644032 4.613844 4.771976 41 H 3.884482 3.816378 2.738217 3.875897 3.821546 42 H 5.345790 6.096884 5.430436 6.173878 6.111708 43 H 4.883260 5.043547 4.687996 5.084985 5.401486 44 H 2.742167 1.091383 2.188267 2.814221 4.237459 45 H 3.313244 1.091540 2.178847 2.763500 4.186624 46 H 5.991931 4.195690 2.767958 2.164035 1.091870 47 H 6.786333 4.711890 3.502371 2.170383 1.092123 48 H 5.787559 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196212 4.264613 1.438429 2.790350 24 C 5.539453 4.938568 3.764853 2.455698 2.420779 25 C 4.155196 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236689 5.761376 10.327929 6.781749 27 C 4.888407 7.255710 6.591168 10.609838 7.425908 28 C 6.138535 8.540384 7.941091 11.958269 8.807424 29 C 6.574915 8.973694 8.563277 12.979133 9.578881 30 C 5.853507 8.176280 7.947071 12.757357 9.094501 31 C 4.505101 6.810739 6.585068 11.495744 7.753084 32 H 6.788926 8.019809 7.120568 8.983460 7.223188 33 H 5.690463 7.598464 7.197689 11.301020 8.072305 34 H 2.504689 4.260996 3.244882 7.134559 3.842411 35 H 2.120529 4.257471 4.328008 9.804903 5.703334 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736320 2.724472 4.588994 2.160331 38 H 6.862290 5.069994 4.650051 2.672326 3.405782 39 H 6.185082 5.878843 4.636389 2.673430 3.405574 40 H 3.774804 4.025591 2.684694 4.598869 2.150006 41 H 4.927425 7.185825 6.345016 9.879737 6.994640 42 H 7.640292 10.040524 9.641593 14.004921 10.652593 43 H 6.486262 8.714658 8.629118 13.629430 9.850478 44 H 3.346438 5.072554 4.942834 9.818219 6.063541 45 H 2.568051 3.920129 3.501858 8.053012 4.426029 46 H 2.756480 4.792949 4.176464 8.557189 5.071408 47 H 2.695911 4.495556 4.397031 9.427633 5.582307 48 H 3.437557 5.712115 5.400470 10.232208 6.522814 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040641 9.090373 9.055528 7.963835 6.747993 27 C 8.745405 9.665200 9.434399 8.229444 7.135676 28 C 10.127244 11.051319 10.803434 9.580459 8.506772 29 C 10.857427 11.880527 11.761686 10.597288 9.443595 30 C 10.304817 11.424987 11.467208 10.398929 9.160053 31 C 8.941144 10.082198 10.179482 9.159738 7.891874 32 H 8.018145 8.471291 8.183256 7.399691 6.885470 33 H 9.083742 10.056172 10.119577 9.224179 8.159498 34 H 5.164907 6.049801 5.881157 4.765434 3.585579 35 H 6.797227 8.069099 8.395333 7.546510 6.170297 36 H 2.925418 4.245398 5.260434 5.277683 4.281518 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335575 9.140758 8.776179 7.516138 6.523523 42 H 11.936921 12.950532 12.805817 11.622188 10.488547 43 H 11.010282 12.182477 12.310669 11.291784 10.020969 44 H 7.008307 8.169243 8.490630 7.734497 6.499904 45 H 5.359742 6.452211 6.740450 6.028811 4.845797 46 H 6.428553 7.414065 7.283400 6.127392 4.895906 47 H 6.782587 7.935664 8.076669 7.110063 5.797929 48 H 7.827490 8.928392 8.918408 7.807376 6.525350 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544900 5.476016 6.264485 7.038930 7.092939 33 H 3.034806 3.512309 3.880262 3.869234 3.431281 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741190 4.020844 4.968499 5.019570 4.063753 36 H 7.287585 8.329538 9.607636 10.007333 9.163348 37 H 8.326107 9.169416 10.532896 11.146674 10.470423 38 H 10.063555 10.683274 12.069443 12.867070 12.364916 39 H 8.202686 8.286505 9.589975 10.701469 10.643122 40 H 5.939789 6.211903 7.563695 8.552711 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983140 4.909241 4.960307 4.027795 45 H 3.456949 4.471114 5.687871 6.111807 5.415214 46 H 3.349251 3.698026 4.806166 5.522571 5.295059 47 H 4.008992 4.733383 5.660670 5.994462 5.439580 48 H 2.668672 3.179043 3.942079 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393470 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435483 4.928638 4.897670 0.000000 35 H 2.794233 7.125436 4.732062 3.525416 0.000000 36 H 7.802129 8.839879 8.525057 5.301020 5.200431 37 H 9.088647 8.481739 9.249768 5.693088 6.803278 38 H 11.008779 9.237536 10.896733 7.073193 8.938336 39 H 9.476053 7.437522 9.508707 5.044910 8.090184 40 H 7.150029 6.496060 7.571632 2.796105 5.628846 41 H 3.371672 5.128897 4.093426 3.183356 4.515382 42 H 3.388311 7.799546 4.631047 6.936517 6.026701 43 H 2.134222 7.888132 3.953948 6.557564 4.531530 44 H 2.794356 5.163905 2.704158 3.625312 2.586072 45 H 4.097227 4.597401 3.802836 2.518753 3.093427 46 H 4.291468 7.307734 6.166842 2.638713 3.062679 47 H 4.444622 8.538644 6.761857 3.911819 2.516201 48 H 3.115902 7.775859 5.644774 3.736529 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262575 8.872416 10.181847 7.468405 5.552257 42 H 11.069565 12.229785 13.941316 11.687606 9.578413 43 H 9.649594 11.089916 13.089005 11.590441 9.267716 44 H 5.959315 7.005668 8.971292 8.263960 6.072729 45 H 4.826651 5.466966 7.273198 6.602125 4.537998 46 H 5.805925 6.864304 8.441854 6.355416 4.010049 47 H 5.389034 6.971813 8.869967 7.526439 5.130900 48 H 6.710896 8.106943 9.920530 8.073328 5.681920 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957382 4.500024 0.000000 45 H 4.551774 7.167040 6.063530 1.778651 0.000000 46 H 3.526546 6.486301 6.131789 4.755636 4.373539 47 H 4.898589 6.915767 6.024327 4.920829 4.846720 48 H 3.518228 5.189463 4.628739 4.444697 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459882761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000004 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000018 -0.000003739 -0.000001734 2 9 -0.000001053 -0.000001531 -0.000000360 3 9 0.000001534 0.000003772 0.000001301 4 8 0.000000594 0.000001083 0.000000364 5 7 -0.000002459 0.000001009 0.000001190 6 7 -0.000002514 0.000001661 0.000001664 7 7 -0.000003741 0.000002710 0.000002403 8 7 0.000000769 -0.000001104 -0.000000721 9 7 0.000001203 0.000001257 0.000000224 10 6 -0.000003166 0.000002716 0.000002342 11 6 -0.000002903 0.000001607 0.000001625 12 6 -0.000001708 -0.000000299 0.000000411 13 6 0.000000017 -0.000000053 0.000000072 14 6 0.000000751 -0.000001292 -0.000000862 15 6 0.000002390 -0.000000967 -0.000001222 16 6 0.000000503 -0.000001893 -0.000001017 17 6 0.000000007 -0.000003375 -0.000001590 18 6 0.000000403 -0.000001919 -0.000001151 19 6 0.000000854 0.000000856 -0.000000156 20 6 0.000000551 -0.000001263 -0.000000768 21 6 -0.000000047 -0.000001988 -0.000000819 22 6 0.000000213 -0.000001392 -0.000000711 23 6 0.000000991 -0.000000005 -0.000000222 24 6 0.000001482 0.000000789 0.000000042 25 6 0.000001414 0.000000077 -0.000000388 26 6 0.000000079 0.000000638 0.000000228 27 6 0.000000864 0.000001915 0.000000647 28 6 0.000000989 0.000002453 0.000000772 29 6 0.000000349 0.000001678 0.000000677 30 6 -0.000000252 0.000000272 0.000000278 31 6 -0.000000423 -0.000000161 -0.000000085 32 1 -0.000003469 0.000003592 0.000002815 33 1 -0.000003028 0.000001100 0.000001542 34 1 0.000000580 0.000000723 0.000000115 35 1 0.000000231 -0.000002087 -0.000001084 36 1 -0.000000159 -0.000004224 -0.000001931 37 1 -0.000000672 -0.000003020 -0.000001218 38 1 -0.000000371 -0.000001871 -0.000000783 39 1 0.000002062 0.000001862 0.000000187 40 1 0.000001796 0.000000674 -0.000000285 41 1 0.000001233 0.000002608 0.000000848 42 1 0.000000516 0.000002080 0.000000828 43 1 -0.000000695 -0.000000395 0.000000056 44 1 -0.000002275 -0.000001077 0.000000188 45 1 -0.000001876 -0.000000757 0.000000280 46 1 0.000002917 -0.000000166 -0.000001000 47 1 0.000002948 -0.000001924 -0.000001846 48 1 0.000002591 -0.000000629 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004224 RMS 0.000001585 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 0.000000069 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= 2.23D-11 DEPred=-3.28D-11 R=-6.80D-01 Trust test=-6.80D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00001 0.00145 0.00301 0.00394 0.00495 Eigenvalues --- 0.00709 0.00971 0.01210 0.01368 0.01626 Eigenvalues --- 0.01730 0.01821 0.01899 0.02087 0.02104 Eigenvalues --- 0.02151 0.02157 0.02181 0.02192 0.02203 Eigenvalues --- 0.02211 0.02215 0.02226 0.02232 0.02242 Eigenvalues --- 0.02262 0.02273 0.02280 0.02318 0.02403 Eigenvalues --- 0.02485 0.02561 0.03266 0.03855 0.04589 Eigenvalues --- 0.04895 0.05243 0.05499 0.05607 0.05665 Eigenvalues --- 0.05810 0.06232 0.06643 0.06920 0.07689 Eigenvalues --- 0.08357 0.08672 0.09436 0.11598 0.12667 Eigenvalues --- 0.15336 0.15746 0.15841 0.15953 0.15994 Eigenvalues --- 0.15997 0.16003 0.16006 0.16010 0.16011 Eigenvalues --- 0.16046 0.16184 0.16868 0.17126 0.17672 Eigenvalues --- 0.18925 0.20036 0.21635 0.22132 0.22207 Eigenvalues --- 0.22819 0.23072 0.23344 0.23597 0.24189 Eigenvalues --- 0.24525 0.24633 0.24935 0.24979 0.24993 Eigenvalues --- 0.25449 0.25906 0.26274 0.26713 0.27299 Eigenvalues --- 0.28926 0.29383 0.29773 0.30747 0.32505 Eigenvalues --- 0.33235 0.34305 0.34469 0.34572 0.34683 Eigenvalues --- 0.34741 0.34974 0.35027 0.35334 0.35455 Eigenvalues --- 0.35492 0.35545 0.35557 0.35596 0.35604 Eigenvalues --- 0.35688 0.35865 0.36120 0.36427 0.38490 Eigenvalues --- 0.38770 0.40439 0.41832 0.42568 0.42722 Eigenvalues --- 0.43653 0.45204 0.45836 0.46207 0.46628 Eigenvalues --- 0.46990 0.47259 0.47487 0.47779 0.47849 Eigenvalues --- 0.48337 0.49992 0.50959 0.52286 0.52867 Eigenvalues --- 0.53750 0.54107 0.56486 0.59988 0.64888 Eigenvalues --- 0.67928 1.23996 1.33297 Eigenvalue 1 is 1.42D-05 Eigenvector: D76 D75 D74 D73 D65 1 0.31319 0.30743 0.28675 0.28099 0.27498 D63 D67 D66 D64 D68 1 0.27416 0.26863 0.19386 0.19304 0.18751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.11012856D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39667 0.60333 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 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -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 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.619792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962880 7.941661 6.658590 2 9 0 -2.021691 10.798236 2.891789 3 9 0 2.340144 9.548740 -0.065750 4 8 0 1.107773 8.410800 4.429553 5 7 0 1.137135 11.162243 5.060790 6 7 0 2.176262 10.890391 5.875287 7 7 0 2.718774 12.534262 4.423074 8 7 0 -0.480999 7.355516 6.489420 9 7 0 3.709339 4.232361 12.048020 10 6 0 3.097596 11.737387 5.457418 11 6 0 1.479999 12.138108 4.199645 12 6 0 -0.086310 10.389861 5.134538 13 6 0 -0.045583 9.171306 4.177166 14 6 0 -1.328659 8.303237 4.362003 15 6 0 -1.298336 7.074217 3.443594 16 6 0 -1.460460 7.856828 5.794843 17 6 0 -2.194797 7.253652 8.031959 18 6 0 -0.875205 7.013570 7.768233 19 6 0 2.936701 4.705295 11.327135 20 6 0 0.108122 6.427776 8.697542 21 6 0 -0.141884 6.379943 10.075009 22 6 0 0.780126 5.813294 10.940728 23 6 0 1.975535 5.291993 10.432136 24 6 0 2.241593 5.342760 9.059777 25 6 0 1.310173 5.908482 8.201745 26 6 0 0.055292 9.666599 2.739411 27 6 0 1.169640 9.361762 1.958926 28 6 0 1.256976 9.855254 0.666156 29 6 0 0.273909 10.652383 0.102188 30 6 0 -0.842609 10.962906 0.872030 31 6 0 -0.929581 10.468185 2.162362 32 1 0 4.074049 11.786652 5.917619 33 1 0 0.802447 12.521198 3.448716 34 1 0 0.991271 7.991002 5.300418 35 1 0 -2.195763 8.921230 4.114658 36 1 0 -2.751492 7.047831 8.933996 37 1 0 -1.055157 6.803869 10.478657 38 1 0 0.585949 5.779300 12.006697 39 1 0 3.170569 4.938212 8.674158 40 1 0 1.505579 5.945783 7.136350 41 1 0 1.963363 8.748334 2.365244 42 1 0 0.385673 11.017529 -0.911559 43 1 0 -1.644740 11.582297 0.488382 44 1 0 -0.932459 11.037364 4.898130 45 1 0 -0.174719 10.048369 6.167507 46 1 0 -0.408008 6.477760 3.652720 47 1 0 -2.184037 6.456672 3.607622 48 1 0 -1.277980 7.380598 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820232 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664645 4.225886 4.798062 0.000000 5 N 5.453002 3.849058 5.507452 2.823076 0.000000 6 N 5.976567 5.150977 6.092849 3.062709 1.347996 7 N 7.640073 5.275475 5.404280 4.426998 2.188767 8 N 2.555761 5.212389 7.465878 2.807289 4.376129 9 N 9.344697 12.640885 13.299699 9.070200 10.171572 10 C 7.251187 5.802720 5.989098 4.010247 2.081228 11 C 6.587545 3.970841 5.063425 3.752897 1.345897 12 C 4.073214 2.990383 5.799841 2.416510 1.448734 13 C 4.022450 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977724 5.883570 2.439741 3.839578 15 C 3.722816 3.833542 5.628259 2.923685 5.025813 16 C 1.735085 4.170681 7.187051 2.960865 4.267564 17 C 1.717396 6.246229 9.560649 5.022279 5.933523 18 C 2.539891 6.278362 8.839505 4.126893 5.347079 19 C 8.189898 11.526692 12.394058 8.040670 9.175930 20 C 3.985000 7.572568 9.566485 4.811176 6.058053 21 C 4.697756 8.640234 10.910396 6.128393 7.046182 22 C 6.072623 9.873461 11.727309 7.017819 7.956908 23 C 6.756356 10.156445 11.333951 6.819895 8.000882 24 C 6.293371 9.272641 10.048643 5.668984 7.146895 25 C 4.977362 7.950261 9.091964 4.531225 6.123524 26 C 5.238772 2.370164 3.619858 2.354003 2.965827 27 C 6.417261 3.621917 2.346136 2.648047 3.586690 28 C 7.574845 4.073366 1.342717 4.033840 4.586435 29 C 7.798155 3.615651 2.348522 4.944301 5.058937 30 C 6.863508 2.344520 3.606829 4.793038 4.637330 31 C 5.543798 1.354143 4.062138 3.677473 3.626833 32 H 8.053034 6.876821 6.619319 4.733868 3.122420 33 H 6.741893 3.354776 4.852987 4.236819 2.134843 34 H 4.181193 4.770744 5.748196 0.973760 3.183625 35 H 2.831892 2.246966 6.200325 3.357537 4.126199 36 H 2.453791 7.148875 10.638362 6.086183 6.859412 37 H 4.418924 8.628425 11.412576 6.622095 7.290737 38 H 6.772906 10.727118 12.768315 8.038048 8.804858 39 H 7.120563 9.733203 9.916278 5.859238 7.478626 40 H 4.917206 7.348757 8.096175 3.682568 5.626291 41 H 6.584178 4.512206 2.586957 2.259941 3.711546 42 H 8.830680 4.506544 2.587023 5.986981 6.021178 43 H 7.284448 2.556014 4.507962 5.759128 5.368630 44 H 4.099414 2.295433 6.129114 3.358713 2.079730 45 H 3.528912 3.834571 6.740005 2.710518 2.046094 46 H 4.207806 4.674345 5.550700 2.576374 5.129767 47 H 3.481407 4.403175 6.597178 3.915380 5.940057 48 H 4.618341 3.532680 4.883499 3.300182 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464699 6.428666 0.000000 9 N 9.207732 11.315590 7.629618 0.000000 10 C 1.319421 1.359553 5.750840 10.006781 0.000000 11 C 2.202126 1.319630 5.653474 11.360801 2.087868 12 C 2.432791 3.601824 3.346451 10.005898 3.472367 13 C 3.282600 4.360231 2.972069 10.022123 4.254808 14 C 4.611710 5.855512 2.478428 10.051284 5.708332 15 C 5.705186 6.848989 3.166106 10.353217 6.717504 16 C 4.736531 6.420759 1.301190 8.886271 5.995704 17 C 6.081387 8.065487 2.308009 7.753436 7.398754 18 C 5.284358 7.388154 1.381191 6.860739 6.590710 19 C 8.279875 10.440607 6.489055 1.157718 9.161319 20 C 5.670737 7.897832 2.466489 5.386494 6.901255 21 C 6.584498 8.831952 3.731380 4.830817 7.779369 22 C 7.306491 9.560836 4.876785 3.507953 8.398347 23 C 7.221304 9.439899 5.083080 2.596146 8.218877 24 C 6.396988 8.569972 4.250933 3.509539 7.389247 25 C 5.566142 7.756512 2.869541 4.833136 6.685981 26 C 3.978681 4.260558 4.437485 11.381265 4.575078 27 C 4.322948 4.305416 5.222548 11.599596 4.647586 28 C 5.389957 4.840286 6.571122 12.929727 5.466854 29 C 6.083114 5.309322 7.227445 13.990060 6.150523 30 C 5.843922 5.269016 6.685738 13.817497 6.095147 31 C 4.859047 4.763401 5.349147 12.575028 5.355971 32 H 2.099207 2.151594 6.380468 9.735612 1.080589 33 H 3.230347 2.149850 6.130039 12.292390 3.149119 34 H 3.184515 4.939151 1.996283 8.188126 4.300773 35 H 5.108035 6.107520 3.321351 10.945043 6.144379 36 H 6.957279 8.965108 3.350487 7.704957 8.263798 37 H 6.952175 9.151505 4.067921 5.637018 8.172991 38 H 8.139198 10.377370 5.836368 3.485727 9.203273 39 H 6.652124 8.716410 4.893914 3.488759 7.522069 40 H 5.146770 7.227847 2.520389 5.649502 6.236666 41 H 4.117540 4.374765 4.992361 10.825830 4.447748 42 H 7.020231 6.016823 8.302767 15.001198 6.959640 43 H 6.640598 5.952168 7.431852 14.707582 6.870599 44 H 3.261991 3.974656 4.036337 10.907579 4.128460 45 H 2.514261 4.194642 2.729265 9.137411 3.750340 46 H 5.575802 6.859405 2.970295 9.616414 6.573421 47 H 6.619092 7.851090 3.465980 10.531845 7.694370 48 H 6.029971 6.829792 4.171019 11.311905 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336139 1.550192 0.000000 14 C 4.756171 2.548380 1.560126 0.000000 15 C 5.825269 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956442 2.519247 1.506547 2.483372 17 C 7.214477 4.761993 4.812062 3.914128 4.678561 18 C 6.674032 4.354084 4.270815 3.670323 4.345713 19 C 10.400472 8.933149 8.942110 8.924772 9.257297 20 C 7.397366 5.332065 5.290026 4.937468 5.477224 21 C 8.384920 6.363238 6.525759 6.143773 6.767206 22 C 9.270130 7.443623 7.596302 7.343461 7.881431 23 C 9.271397 7.635707 7.632735 7.538688 7.920498 24 C 8.389140 6.804400 6.612777 6.601530 6.860798 25 C 7.406342 5.607200 5.355496 5.238503 5.550069 26 C 3.204751 2.505951 1.524018 2.531182 3.008094 27 C 3.581235 3.566358 2.536460 3.624466 3.678044 28 C 4.212684 4.696451 3.806789 4.770068 4.688065 29 C 4.522299 5.052051 4.347541 5.121791 5.142006 30 C 4.224764 4.366846 3.843047 4.414747 4.684285 31 C 3.570048 3.090481 2.553975 3.112023 3.646444 32 H 3.131142 4.457895 5.180789 6.613878 7.562431 33 H 1.081540 2.859105 3.531511 4.813200 5.838057 34 H 4.318454 2.635000 1.931290 2.521942 3.087166 35 H 4.885362 2.765289 2.165576 1.093144 2.160361 36 H 8.138214 5.719112 5.870138 4.950113 5.679514 37 H 8.620157 6.508272 6.806818 6.303678 7.044454 38 H 10.108602 8.302758 8.556056 8.275104 8.863074 39 H 8.643946 7.270258 6.963164 7.082453 7.203641 40 H 6.853451 5.127494 4.644015 4.613838 4.771976 41 H 3.884487 3.816380 2.738217 3.875895 3.821542 42 H 5.345807 6.096886 5.430436 6.173878 6.111705 43 H 4.883277 5.043548 4.687996 5.084986 5.401486 44 H 2.742166 1.091383 2.188266 2.814224 4.237461 45 H 3.313244 1.091540 2.178847 2.763496 4.186621 46 H 5.991931 4.195689 2.767957 2.164036 1.091870 47 H 6.786337 4.711890 3.502371 2.170383 1.092123 48 H 5.787565 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025207 2.502091 3.721552 1.400788 22 C 5.972972 4.402924 3.774322 2.455155 2.420963 23 C 6.315769 5.196213 4.264614 1.438428 2.790350 24 C 5.539452 4.938570 3.764853 2.455697 2.420779 25 C 4.155195 3.758075 2.486973 3.723078 1.400146 26 C 3.861145 6.236688 5.761375 10.327926 6.781747 27 C 4.888405 7.255707 6.591164 10.609831 7.425903 28 C 6.138534 8.540382 7.941087 11.958262 8.807419 29 C 6.574914 8.973692 8.563275 12.979128 9.578878 30 C 5.853507 8.176280 7.947071 12.757355 9.094500 31 C 4.505102 6.810739 6.585068 11.495743 7.753085 32 H 6.788916 8.019785 7.120547 8.983431 7.223164 33 H 5.690466 7.598462 7.197688 11.301011 8.072301 34 H 2.504685 4.260990 3.244876 7.134556 3.842406 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817790 2.736314 2.724473 4.588993 2.160332 38 H 6.862292 5.069992 4.650051 2.672326 3.405782 39 H 6.185080 5.878847 4.636389 2.673430 3.405574 40 H 3.774801 4.025596 2.684694 4.598869 2.150006 41 H 4.927422 7.185820 6.345011 9.879728 6.994634 42 H 7.640291 10.040522 9.641591 14.004915 10.652590 43 H 6.486263 8.714659 8.629119 13.629429 9.850478 44 H 3.346444 5.072559 4.942842 9.818228 6.063550 45 H 2.568046 3.920119 3.501858 8.053020 4.426033 46 H 2.756479 4.792949 4.176460 8.557181 5.071402 47 H 2.695911 4.495559 4.397029 9.427627 5.582304 48 H 3.437556 5.712116 5.400467 10.232202 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040646 9.090376 9.055525 7.963826 6.747983 27 C 8.745407 9.665201 9.434393 8.229431 7.135663 28 C 10.127246 11.051319 10.803428 9.580446 8.506759 29 C 10.857431 11.880530 11.761682 10.597277 9.443584 30 C 10.304824 11.424992 11.467207 10.398920 9.160044 31 C 8.941151 10.082204 10.179482 9.159731 7.891866 32 H 8.018134 8.471278 8.183228 7.399648 6.885428 33 H 9.083751 10.056178 10.119570 9.224159 8.159478 34 H 5.164908 6.049801 5.881153 4.765424 3.585567 35 H 6.797232 8.069103 8.395334 7.546508 6.170294 36 H 2.925414 4.245395 5.260436 5.277688 4.281523 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335575 9.140756 8.776172 7.516123 6.523508 42 H 11.936926 12.950535 12.805813 11.622176 10.488535 43 H 11.010290 12.182484 12.310669 11.291776 10.020962 44 H 7.008327 8.169262 8.490638 7.734495 6.499900 45 H 5.359757 6.452226 6.740458 6.028809 4.845792 46 H 6.428545 7.414057 7.283393 6.127387 4.895902 47 H 6.782579 7.935656 8.076665 7.110062 5.797930 48 H 7.827486 8.928387 8.918403 7.807371 6.525346 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544911 5.476033 6.264508 7.038954 7.092958 33 H 3.034812 3.512313 3.880269 3.869247 3.431296 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020844 4.968498 5.019571 4.063754 36 H 7.287583 8.329535 9.607634 10.007332 9.163348 37 H 8.326118 9.169424 10.532904 11.146685 10.470436 38 H 10.063562 10.683278 12.069447 12.867077 12.364925 39 H 8.202672 8.286486 9.589955 10.701452 10.643108 40 H 5.939771 6.211882 7.563675 8.552692 8.362250 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983138 4.909238 4.960303 4.027791 45 H 3.456949 4.471117 5.687874 6.111809 5.415213 46 H 3.349250 3.698023 4.806163 5.522569 5.295059 47 H 4.008992 4.733380 5.660667 5.994461 5.439580 48 H 2.668671 3.179040 3.942076 4.286191 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978169 4.163943 0.000000 34 H 4.435483 4.928632 4.897665 0.000000 35 H 2.794235 7.125437 4.732072 3.525414 0.000000 36 H 7.802129 8.839851 8.525053 5.301013 5.200431 37 H 9.088660 8.481741 9.249789 5.693093 6.803285 38 H 11.008789 9.237531 10.896747 7.073196 8.938341 39 H 9.476040 7.437466 9.508676 5.044897 8.090180 40 H 7.150013 6.496006 7.571599 2.796083 5.628841 41 H 3.371672 5.128912 4.093426 3.183356 4.515381 42 H 3.388311 7.799573 4.631060 6.936517 6.026701 43 H 2.134222 7.888151 3.953965 6.557564 4.531532 44 H 2.794352 5.163905 2.704157 3.625313 2.586076 45 H 4.097225 4.597401 3.802836 2.518757 3.093421 46 H 4.291469 7.307731 6.166843 2.638710 3.062679 47 H 4.444623 8.538642 6.761864 3.911816 2.516201 48 H 3.115903 7.775863 5.644782 3.736528 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307173 0.000000 38 H 4.710539 2.465336 0.000000 39 H 6.291965 4.959199 4.300408 0.000000 40 H 4.750653 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872421 10.181849 7.468385 5.552234 42 H 11.069564 12.229796 13.941323 11.687588 9.578394 43 H 9.649595 11.089931 13.089016 11.590427 9.267701 44 H 5.959317 7.005698 8.971317 8.263951 6.072714 45 H 4.826639 5.466988 7.273219 6.602117 4.537981 46 H 5.805927 6.864297 8.441845 6.355412 4.010049 47 H 5.389039 6.971803 8.869956 7.526441 5.130906 48 H 6.710898 8.106939 9.920525 8.073323 5.681917 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957378 4.500020 0.000000 45 H 4.551779 7.167042 6.063527 1.778651 0.000000 46 H 3.526541 6.486298 6.131789 4.755637 4.373538 47 H 4.898585 6.915765 6.024328 4.920833 4.846716 48 H 3.518225 5.189461 4.628739 4.444698 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363023 0.0722636 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461381124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000019 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000127 -0.000003354 -0.000001640 2 9 -0.000001030 -0.000001629 -0.000000405 3 9 0.000001615 0.000003773 0.000001261 4 8 0.000000683 0.000001206 0.000000191 5 7 -0.000002160 0.000001229 0.000001213 6 7 -0.000002710 0.000001592 0.000001925 7 7 -0.000003870 0.000003101 0.000002505 8 7 0.000000648 -0.000001034 -0.000000577 9 7 0.000001185 0.000001247 0.000000261 10 6 -0.000003371 0.000002416 0.000002085 11 6 -0.000002817 0.000001290 0.000001343 12 6 -0.000001780 -0.000000227 0.000000531 13 6 0.000000134 -0.000000066 -0.000000089 14 6 0.000000660 -0.000001349 -0.000000857 15 6 0.000002354 -0.000000949 -0.000001297 16 6 0.000000335 -0.000002201 -0.000001210 17 6 0.000000051 -0.000003691 -0.000001733 18 6 0.000000473 -0.000001808 -0.000000844 19 6 0.000001143 0.000000716 0.000000003 20 6 0.000000559 -0.000001226 -0.000000803 21 6 -0.000000039 -0.000001904 -0.000000919 22 6 -0.000000009 -0.000001234 -0.000000611 23 6 0.000000862 0.000000050 -0.000000290 24 6 0.000001515 0.000000743 -0.000000252 25 6 0.000001280 0.000000074 -0.000000366 26 6 0.000000165 0.000000686 0.000000287 27 6 0.000000807 0.000001954 0.000000677 28 6 0.000000934 0.000002433 0.000000871 29 6 0.000000418 0.000001665 0.000000619 30 6 -0.000000306 0.000000298 0.000000270 31 6 -0.000000390 -0.000000161 0.000000047 32 1 -0.000003469 0.000003602 0.000002835 33 1 -0.000003008 0.000001070 0.000001548 34 1 0.000000647 0.000000625 0.000000228 35 1 0.000000232 -0.000002078 -0.000001061 36 1 -0.000000189 -0.000004236 -0.000001929 37 1 -0.000000630 -0.000003003 -0.000001183 38 1 -0.000000352 -0.000001831 -0.000000726 39 1 0.000002084 0.000001786 0.000000170 40 1 0.000001817 0.000000611 -0.000000272 41 1 0.000001224 0.000002625 0.000000827 42 1 0.000000500 0.000002093 0.000000811 43 1 -0.000000713 -0.000000393 0.000000033 44 1 -0.000002238 -0.000001091 0.000000262 45 1 -0.000001827 -0.000000698 0.000000243 46 1 0.000002914 -0.000000162 -0.000000987 47 1 0.000002963 -0.000001914 -0.000001855 48 1 0.000002580 -0.000000645 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001585 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 0.000000073 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 38 71 DE= -3.27D-11 DEPred=-5.62D-12 R= 5.83D+00 Trust test= 5.83D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00007 0.00167 0.00267 0.00365 0.00422 Eigenvalues --- 0.00688 0.00962 0.01059 0.01329 0.01578 Eigenvalues --- 0.01713 0.01802 0.01886 0.01994 0.02099 Eigenvalues --- 0.02130 0.02151 0.02162 0.02183 0.02197 Eigenvalues --- 0.02200 0.02211 0.02218 0.02228 0.02234 Eigenvalues --- 0.02249 0.02267 0.02273 0.02288 0.02363 Eigenvalues --- 0.02484 0.02559 0.03261 0.03497 0.04613 Eigenvalues --- 0.04849 0.05098 0.05308 0.05438 0.05658 Eigenvalues --- 0.05831 0.06133 0.06464 0.06909 0.07564 Eigenvalues --- 0.08174 0.08337 0.08833 0.09477 0.12594 Eigenvalues --- 0.13549 0.15283 0.15693 0.15795 0.15937 Eigenvalues --- 0.15962 0.15999 0.15999 0.16006 0.16008 Eigenvalues --- 0.16020 0.16053 0.16073 0.16765 0.17102 Eigenvalues --- 0.18608 0.19044 0.20240 0.21909 0.21990 Eigenvalues --- 0.22484 0.22828 0.22998 0.23468 0.23760 Eigenvalues --- 0.24488 0.24582 0.24690 0.24886 0.24957 Eigenvalues --- 0.25121 0.25479 0.25866 0.26093 0.27274 Eigenvalues --- 0.27816 0.29229 0.29363 0.29825 0.30695 Eigenvalues --- 0.32191 0.33082 0.33961 0.34471 0.34557 Eigenvalues --- 0.34644 0.34777 0.34989 0.35332 0.35418 Eigenvalues --- 0.35485 0.35522 0.35541 0.35547 0.35594 Eigenvalues --- 0.35680 0.35827 0.36011 0.36118 0.37105 Eigenvalues --- 0.38362 0.39153 0.40778 0.42513 0.42659 Eigenvalues --- 0.43659 0.43969 0.45604 0.45835 0.46151 Eigenvalues --- 0.46434 0.46795 0.47244 0.47412 0.47821 Eigenvalues --- 0.48055 0.48846 0.50100 0.50847 0.52908 Eigenvalues --- 0.53639 0.53693 0.55113 0.56541 0.59820 Eigenvalues --- 0.64734 0.66068 1.28903 Eigenvalue 1 is 6.62D-05 Eigenvector: D76 D75 D74 D73 D31 1 0.30074 0.28776 0.24740 0.23442 -0.21067 D32 D7 D5 D30 D6 1 -0.20868 -0.20380 -0.19993 -0.19721 -0.19204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.03474156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58032 0.41968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 0.00000 -0.00000 3.13820 D100 0.00402 0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 -0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.919170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962889 7.941630 6.658580 2 9 0 -2.021687 10.798243 2.891800 3 9 0 2.340139 9.548744 -0.065751 4 8 0 1.107774 8.410792 4.429549 5 7 0 1.137146 11.162239 5.060783 6 7 0 2.176277 10.890391 5.875275 7 7 0 2.718779 12.534257 4.423052 8 7 0 -0.480998 7.355522 6.489425 9 7 0 3.709340 4.232385 12.048036 10 6 0 3.097608 11.737385 5.457396 11 6 0 1.480004 12.138100 4.199631 12 6 0 -0.086299 10.389857 5.134543 13 6 0 -0.045581 9.171304 4.177169 14 6 0 -1.328661 8.303240 4.362006 15 6 0 -1.298347 7.074226 3.443589 16 6 0 -1.460461 7.856824 5.794843 17 6 0 -2.194808 7.253614 8.031947 18 6 0 -0.875210 7.013559 7.768233 19 6 0 2.936702 4.705313 11.327147 20 6 0 0.108119 6.427772 8.697544 21 6 0 -0.141891 6.379938 10.075011 22 6 0 0.780120 5.813296 10.940733 23 6 0 1.975535 5.292003 10.432145 24 6 0 2.241596 5.342771 9.059786 25 6 0 1.310175 5.908486 8.201752 26 6 0 0.055293 9.666601 2.739415 27 6 0 1.169638 9.361762 1.958927 28 6 0 1.256974 9.855259 0.666158 29 6 0 0.273909 10.652394 0.102194 30 6 0 -0.842608 10.962918 0.872040 31 6 0 -0.929578 10.468193 2.162370 32 1 0 4.074064 11.786653 5.917590 33 1 0 0.802446 12.521185 3.448705 34 1 0 0.991275 7.990996 5.300415 35 1 0 -2.195762 8.921240 4.114667 36 1 0 -2.751509 7.047775 8.933978 37 1 0 -1.055168 6.803859 10.478655 38 1 0 0.585941 5.779302 12.006702 39 1 0 3.170576 4.938230 8.674171 40 1 0 1.505584 5.945787 7.136357 41 1 0 1.963359 8.748330 2.365241 42 1 0 0.385671 11.017542 -0.911551 43 1 0 -1.644737 11.582312 0.488395 44 1 0 -0.932451 11.037360 4.898146 45 1 0 -0.174696 10.048363 6.167513 46 1 0 -0.408020 6.477763 3.652708 47 1 0 -2.184049 6.456684 3.607618 48 1 0 -1.277994 7.380613 2.395325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820242 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664653 4.225886 4.798060 0.000000 5 N 5.453033 3.849052 5.507441 2.823079 0.000000 6 N 5.976603 5.150972 6.092837 3.062716 1.347996 7 N 7.640102 5.275461 5.404259 4.427001 2.188766 8 N 2.555761 5.212384 7.465881 2.807291 4.376129 9 N 9.344697 12.640878 13.299707 9.070202 10.171566 10 C 7.251222 5.802710 5.989079 4.010252 2.081227 11 C 6.587571 3.970828 5.063406 3.752898 1.345897 12 C 4.073239 2.990384 5.799839 2.416511 1.448734 13 C 4.022461 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977722 5.883571 2.439743 3.839578 15 C 3.722802 3.833535 5.628258 2.923687 5.025812 16 C 1.735085 4.170681 7.187053 2.960869 4.267573 17 C 1.717396 6.246237 9.560653 5.022289 5.933556 18 C 2.539891 6.278363 8.839510 4.126899 5.347094 19 C 8.189898 11.526686 12.394064 8.040672 9.175926 20 C 3.985000 7.572566 9.566490 4.811181 6.058061 21 C 4.697756 8.640229 10.910401 6.128398 7.046192 22 C 6.072623 9.873456 11.727315 7.017824 7.956913 23 C 6.756355 10.156439 11.333957 6.819898 8.000881 24 C 6.293371 9.272637 10.048649 5.668986 7.146890 25 C 4.977362 7.950259 9.091969 4.531227 6.123524 26 C 5.238779 2.370164 3.619858 2.354002 2.965820 27 C 6.417266 3.621917 2.346136 2.648046 3.586681 28 C 7.574849 4.073367 1.342717 4.033839 4.586423 29 C 7.798160 3.615651 2.348522 4.944300 5.058924 30 C 6.863514 2.344520 3.606829 4.793037 4.637318 31 C 5.543805 1.354142 4.062138 3.677472 3.626823 32 H 8.053072 6.876811 6.619298 4.733875 3.122419 33 H 6.741912 3.354758 4.852969 4.236816 2.134843 34 H 4.181203 4.770744 5.748196 0.973760 3.183628 35 H 2.831893 2.246963 6.200327 3.357538 4.126195 36 H 2.453791 7.148885 10.638366 6.086194 6.859452 37 H 4.418924 8.628420 11.412581 6.622102 7.290752 38 H 6.772906 10.727111 12.768321 8.038053 8.804864 39 H 7.120563 9.733199 9.916284 5.859237 7.478616 40 H 4.917205 7.348756 8.096180 3.682568 5.626288 41 H 6.584182 4.512205 2.586957 2.259940 3.711540 42 H 8.830683 4.506544 2.587024 5.986980 6.021164 43 H 7.284455 2.556015 4.507961 5.759128 5.368618 44 H 4.099433 2.295438 6.129119 3.358714 2.079730 45 H 3.528951 3.834578 6.740000 2.710514 2.046094 46 H 4.207794 4.674339 5.550697 2.576376 5.129768 47 H 3.481383 4.403168 6.597178 3.915382 5.940057 48 H 4.618328 3.532670 4.883500 3.300186 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464705 6.428668 0.000000 9 N 9.207730 11.315594 7.629618 0.000000 10 C 1.319421 1.359553 5.750846 10.006786 0.000000 11 C 2.202126 1.319629 5.653472 11.360798 2.087867 12 C 2.432790 3.601824 3.346443 10.005884 3.472366 13 C 3.282602 4.360229 2.972067 10.022120 4.254807 14 C 4.611716 5.855510 2.478430 10.051287 5.708334 15 C 5.705193 6.848985 3.166118 10.353235 6.717506 16 C 4.736546 6.420767 1.301190 8.886271 5.995717 17 C 6.081428 8.065523 2.308009 7.753435 7.398796 18 C 5.284382 7.388173 1.381192 6.860739 6.590735 19 C 8.279876 10.440612 6.489055 1.157718 9.161326 20 C 5.670754 7.897848 2.466489 5.386493 6.901275 21 C 6.584517 8.831971 3.731378 4.830817 7.779393 22 C 7.306504 9.560851 4.876784 3.507952 8.398367 23 C 7.221309 9.439908 5.083080 2.596146 8.218888 24 C 6.396988 8.569975 4.250934 3.509539 7.389253 25 C 5.566148 7.756519 2.869543 4.833136 6.685991 26 C 3.978675 4.260545 4.437485 11.381265 4.575068 27 C 4.322940 4.305401 5.222549 11.599600 4.647573 28 C 5.389946 4.840264 6.571124 12.929731 5.466835 29 C 6.083100 5.309295 7.227445 13.990061 6.150501 30 C 5.843910 5.268991 6.685737 13.817495 6.095128 31 C 4.859039 4.763383 5.349145 12.575025 5.355957 32 H 2.099207 2.151594 6.380478 9.735622 1.080589 33 H 3.230347 2.149850 6.130031 12.292385 3.149119 34 H 3.184523 4.939156 1.996286 8.188126 4.300781 35 H 5.108036 6.107513 3.321350 10.945042 6.144377 36 H 6.957330 8.965154 3.350487 7.704956 8.263851 37 H 6.952200 9.151528 4.067918 5.637018 8.173021 38 H 8.139213 10.377387 5.836366 3.485726 9.203295 39 H 6.652118 8.716408 4.893916 3.488760 7.522066 40 H 5.146772 7.227849 2.520393 5.649502 6.236670 41 H 4.117536 4.374756 4.992364 10.825836 4.447740 42 H 7.020217 6.016794 8.302768 15.001200 6.959616 43 H 6.640586 5.952142 7.431851 14.707578 6.870579 44 H 3.261989 3.974657 4.036324 10.907558 4.128459 45 H 2.514257 4.194641 2.729257 9.137389 3.750338 46 H 5.575812 6.859404 2.970312 9.616439 6.573427 47 H 6.619100 7.851087 3.465993 10.531866 7.694374 48 H 6.029974 6.829782 4.171029 11.311925 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756166 2.548381 1.560126 0.000000 15 C 5.825260 3.914307 2.550549 1.534563 0.000000 16 C 5.433265 2.956447 2.519250 1.506547 2.483372 17 C 7.214506 4.762015 4.812072 3.914128 4.678552 18 C 6.674045 4.354089 4.270819 3.670324 4.345718 19 C 10.400470 8.933136 8.942107 8.924774 9.257314 20 C 7.397374 5.332063 5.290027 4.937470 5.477234 21 C 8.384931 6.363235 6.525760 6.143773 6.767213 22 C 9.270137 7.443617 7.596301 7.343461 7.881442 23 C 9.271399 7.635696 7.632733 7.538690 7.920513 24 C 8.389138 6.804389 6.612775 6.601534 6.860816 25 C 7.406343 5.607192 5.355495 5.238507 5.550085 26 C 3.204737 2.505950 1.524018 2.531182 3.008091 27 C 3.581220 3.566356 2.536460 3.624466 3.678043 28 C 4.212664 4.696450 3.806788 4.770069 4.688063 29 C 4.522275 5.052050 4.347541 5.121791 5.142003 30 C 4.224741 4.366845 3.843046 4.414747 4.684281 31 C 3.570029 3.090480 2.553975 3.112022 3.646440 32 H 3.131142 4.457894 5.180790 6.613882 7.562437 33 H 1.081539 2.859104 3.531502 4.813189 5.838041 34 H 4.318456 2.634998 1.931290 2.521946 3.087173 35 H 4.885352 2.765289 2.165576 1.093144 2.160361 36 H 8.138252 5.719140 5.870149 4.950113 5.679502 37 H 8.620173 6.508274 6.806820 6.303677 7.044458 38 H 10.108611 8.302752 8.556055 8.275104 8.863084 39 H 8.643939 7.270244 6.963161 7.082457 7.203661 40 H 6.853448 5.127486 4.644014 4.613843 4.771995 41 H 3.884477 3.816379 2.738216 3.875896 3.821543 42 H 5.345783 6.096884 5.430436 6.173878 6.111702 43 H 4.883254 5.043547 4.687997 5.084985 5.401481 44 H 2.742169 1.091383 2.188267 2.814221 4.237458 45 H 3.313245 1.091540 2.178847 2.763502 4.186627 46 H 5.991926 4.195691 2.767956 2.164035 1.091870 47 H 6.786329 4.711891 3.502371 2.170383 1.092123 48 H 5.787552 4.240165 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774321 2.455155 2.420963 23 C 6.315769 5.196213 4.264613 1.438428 2.790350 24 C 5.539453 4.938569 3.764853 2.455698 2.420779 25 C 4.155196 3.758073 2.486973 3.723078 1.400146 26 C 3.861146 6.236695 5.761378 10.327925 6.781748 27 C 4.888407 7.255713 6.591168 10.609834 7.425907 28 C 6.138535 8.540387 7.941091 11.958265 8.807423 29 C 6.574915 8.973697 8.563278 12.979129 9.578881 30 C 5.853508 8.176286 7.947073 12.757353 9.094501 31 C 4.505103 6.810746 6.585070 11.495740 7.753084 32 H 6.788932 8.019832 7.120577 8.983444 7.223190 33 H 5.690464 7.598483 7.197694 11.301007 8.072304 34 H 2.504690 4.261001 3.244884 7.134556 3.842411 35 H 2.120529 4.257472 4.328008 9.804902 5.703334 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736318 2.724472 4.588993 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185081 5.878844 4.636389 2.673431 3.405574 40 H 3.774804 4.025593 2.684694 4.598869 2.150006 41 H 4.927424 7.185826 6.345016 9.879734 6.994639 42 H 7.640292 10.040527 9.641594 14.004917 10.652593 43 H 6.486264 8.714665 8.629120 13.629425 9.850478 44 H 3.346442 5.072572 4.942839 9.818208 6.063540 45 H 2.568058 3.920152 3.501866 8.053000 4.426028 46 H 2.756480 4.792942 4.176468 8.557205 5.071417 47 H 2.695910 4.495543 4.397032 9.427647 5.582313 48 H 3.437556 5.712109 5.400472 10.232220 6.522820 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040647 9.090377 9.055525 7.963826 6.747984 27 C 8.745411 9.665204 9.434396 8.229434 7.135666 28 C 10.127250 11.051323 10.803431 9.580450 8.506763 29 C 10.857432 11.880531 11.761683 10.597279 9.443587 30 C 10.304823 11.424991 11.467205 10.398920 9.160045 31 C 8.941150 10.082201 10.179479 9.159729 7.891866 32 H 8.018165 8.471305 8.183245 7.399658 6.885443 33 H 9.083756 10.056180 10.119567 9.224153 8.159475 34 H 5.164914 6.049805 5.881154 4.765424 3.585568 35 H 6.797228 8.069099 8.395332 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335581 9.140762 8.776177 7.516128 6.523513 42 H 11.936927 12.950536 12.805815 11.622179 10.488539 43 H 11.010288 12.182481 12.310667 11.291776 10.020962 44 H 7.008316 8.169247 8.490621 7.734479 6.499887 45 H 5.359753 6.452216 6.740440 6.028790 4.845777 46 H 6.428559 7.414074 7.283414 6.127411 4.895924 47 H 6.782586 7.935668 8.076682 7.110083 5.797947 48 H 7.827493 8.928398 8.918419 7.807391 6.525363 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544902 5.476021 6.264489 7.038931 7.092938 33 H 3.034795 3.512295 3.880248 3.869220 3.431268 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020845 4.968500 5.019572 4.063755 36 H 7.287592 8.329542 9.607640 10.007338 9.163355 37 H 8.326119 9.169428 10.532907 11.146686 10.470435 38 H 10.063562 10.683282 12.069451 12.867077 12.364922 39 H 8.202671 8.286489 9.589959 10.701454 10.643108 40 H 5.939772 6.211886 7.563679 8.552696 8.362252 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983142 4.909243 4.960308 4.027796 45 H 3.456949 4.471113 5.687871 6.111807 5.415215 46 H 3.349246 3.698020 4.806159 5.522564 5.295053 47 H 4.008990 4.733380 5.660666 5.994458 5.439577 48 H 2.668669 3.179041 3.942075 4.286187 3.916997 31 32 33 34 35 31 C 0.000000 32 H 6.393470 0.000000 33 H 2.978144 4.163942 0.000000 34 H 4.435483 4.928641 4.897663 0.000000 35 H 2.794235 7.125436 4.732057 3.525416 0.000000 36 H 7.802138 8.839909 8.525082 5.301025 5.200431 37 H 9.088658 8.481778 9.249797 5.693100 6.803279 38 H 11.008786 9.237561 10.896751 7.073200 8.938337 39 H 9.476039 7.437467 9.508667 5.044895 8.090181 40 H 7.150015 6.496013 7.571594 2.796082 5.628845 41 H 3.371672 5.128905 4.093415 3.183355 4.515382 42 H 3.388311 7.799548 4.631034 6.936516 6.026702 43 H 2.134223 7.888130 3.953937 6.557564 4.531532 44 H 2.794357 5.163903 2.704161 3.625311 2.586071 45 H 4.097228 4.597398 3.802837 2.518751 3.093428 46 H 4.291463 7.307741 6.166830 2.638719 3.062679 47 H 4.444620 8.538649 6.761848 3.911823 2.516202 48 H 3.115897 7.775864 5.644760 3.736535 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262576 8.872427 10.181855 7.468389 5.552238 42 H 11.069570 12.229797 13.941324 11.687591 9.578398 43 H 9.649603 11.089928 13.089012 11.590427 9.267703 44 H 5.959337 7.005689 8.971302 8.263933 6.072703 45 H 4.826678 5.466990 7.273209 6.602094 4.537965 46 H 5.805916 6.864306 8.441861 6.355439 4.010073 47 H 5.389017 6.971805 8.869966 7.526465 5.130927 48 H 6.710887 8.106942 9.920534 8.073346 5.681937 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476716 5.957383 4.500025 0.000000 45 H 4.551773 7.167040 6.063530 1.778651 0.000000 46 H 3.526540 6.486293 6.131783 4.755635 4.373542 47 H 4.898586 6.915763 6.024324 4.920829 4.846723 48 H 3.518228 5.189457 4.628732 4.444695 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363023 0.0722636 0.0650260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458658211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000022 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2922 2785. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000023 -0.000003830 -0.000001753 2 9 -0.000001102 -0.000001489 -0.000000316 3 9 0.000001609 0.000003775 0.000001279 4 8 0.000000615 0.000000957 0.000000555 5 7 -0.000002900 0.000000878 0.000001302 6 7 -0.000002399 0.000001779 0.000001600 7 7 -0.000003243 0.000002695 0.000002592 8 7 0.000000680 -0.000001333 -0.000000942 9 7 0.000001176 0.000001254 0.000000185 10 6 -0.000003103 0.000002959 0.000002242 11 6 -0.000003075 0.000001363 0.000001736 12 6 -0.000001523 -0.000000491 0.000000263 13 6 -0.000000252 0.000000108 0.000000230 14 6 0.000000938 -0.000001160 -0.000000875 15 6 0.000002338 -0.000001069 -0.000001195 16 6 0.000000614 -0.000001857 -0.000000836 17 6 -0.000000005 -0.000003076 -0.000001384 18 6 0.000000396 -0.000001947 -0.000001464 19 6 0.000001107 0.000000706 0.000000069 20 6 0.000000521 -0.000001262 -0.000000673 21 6 -0.000000062 -0.000001955 -0.000000864 22 6 0.000000142 -0.000001297 -0.000000636 23 6 0.000000814 0.000000063 -0.000000172 24 6 0.000001441 0.000000768 -0.000000244 25 6 0.000001471 0.000000055 -0.000000460 26 6 0.000000163 0.000000564 0.000000172 27 6 0.000000886 0.000001951 0.000000624 28 6 0.000000816 0.000002524 0.000000834 29 6 0.000000416 0.000001647 0.000000666 30 6 -0.000000221 0.000000270 0.000000120 31 6 -0.000000418 -0.000000287 -0.000000046 32 1 -0.000003536 0.000003593 0.000002821 33 1 -0.000003075 0.000001206 0.000001435 34 1 0.000000575 0.000000800 0.000000024 35 1 0.000000247 -0.000002113 -0.000001084 36 1 -0.000000127 -0.000004155 -0.000001884 37 1 -0.000000646 -0.000002965 -0.000001225 38 1 -0.000000336 -0.000001842 -0.000000774 39 1 0.000002086 0.000001785 0.000000201 40 1 0.000001752 0.000000635 -0.000000254 41 1 0.000001221 0.000002650 0.000000854 42 1 0.000000518 0.000002089 0.000000845 43 1 -0.000000744 -0.000000391 0.000000068 44 1 -0.000002277 -0.000001093 0.000000169 45 1 -0.000001940 -0.000000733 0.000000217 46 1 0.000002907 -0.000000153 -0.000001020 47 1 0.000002956 -0.000001928 -0.000001853 48 1 0.000002604 -0.000000647 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004155 RMS 0.000001583 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 0.000000100 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 38 72 DE= 2.82D-11 DEPred=-6.92D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00142 0.00299 0.00387 0.00450 Eigenvalues --- 0.00706 0.00965 0.01031 0.01244 0.01605 Eigenvalues --- 0.01700 0.01807 0.01887 0.02078 0.02097 Eigenvalues --- 0.02150 0.02156 0.02177 0.02183 0.02191 Eigenvalues --- 0.02203 0.02212 0.02223 0.02232 0.02235 Eigenvalues --- 0.02261 0.02266 0.02271 0.02296 0.02405 Eigenvalues --- 0.02482 0.02549 0.03295 0.03756 0.04595 Eigenvalues --- 0.04828 0.05234 0.05395 0.05543 0.05665 Eigenvalues --- 0.05858 0.06117 0.06496 0.06921 0.07739 Eigenvalues --- 0.08209 0.08483 0.09023 0.09655 0.12664 Eigenvalues --- 0.15106 0.15458 0.15801 0.15861 0.15938 Eigenvalues --- 0.15988 0.15999 0.16002 0.16004 0.16006 Eigenvalues --- 0.16019 0.16063 0.16139 0.17003 0.17363 Eigenvalues --- 0.18753 0.19398 0.21000 0.22011 0.22061 Eigenvalues --- 0.22809 0.22981 0.23167 0.23593 0.24045 Eigenvalues --- 0.24497 0.24597 0.24791 0.24921 0.24982 Eigenvalues --- 0.25488 0.25731 0.25842 0.26215 0.27128 Eigenvalues --- 0.28904 0.29308 0.29596 0.30603 0.30901 Eigenvalues --- 0.33180 0.33429 0.34273 0.34549 0.34584 Eigenvalues --- 0.34686 0.34796 0.35059 0.35355 0.35442 Eigenvalues --- 0.35490 0.35522 0.35547 0.35558 0.35601 Eigenvalues --- 0.35697 0.35844 0.36050 0.36156 0.38265 Eigenvalues --- 0.38956 0.39142 0.40708 0.42558 0.42584 Eigenvalues --- 0.43637 0.43907 0.45831 0.45952 0.46539 Eigenvalues --- 0.46881 0.46938 0.47327 0.47518 0.47892 Eigenvalues --- 0.48055 0.48726 0.50332 0.51677 0.52550 Eigenvalues --- 0.53565 0.53775 0.55256 0.56757 0.60158 Eigenvalues --- 0.64981 0.68136 1.29861 Eigenvalue 1 is 8.92D-05 Eigenvector: D65 D67 D63 D66 D68 1 -0.32902 -0.32035 -0.32032 -0.22380 -0.21513 D64 D34 D37 D35 D33 1 -0.21510 0.20195 0.19917 0.19674 0.19469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.46059837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016104 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 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06241 0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00001 0.00001 2.94822 R22 2.87998 0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58314 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78612 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 0.00001 0.00001 1.87123 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 -0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 -0.00000 -0.00000 -0.00000 2.14298 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21344 A15 1.94492 0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00001 0.00001 1.90436 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00001 0.00001 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90477 A21 1.91374 0.00000 -0.00000 -0.00001 -0.00001 1.91373 A22 1.93137 0.00000 0.00000 -0.00001 -0.00000 1.93137 A23 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00001 1.92049 A25 1.90593 0.00000 -0.00000 0.00001 0.00000 1.90594 A26 1.92520 0.00000 -0.00000 0.00000 -0.00000 1.92520 A27 1.93742 0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92784 -0.00000 0.00000 -0.00002 -0.00002 1.92782 A29 1.88703 -0.00000 -0.00000 0.00001 0.00001 1.88704 A30 1.91093 -0.00000 -0.00000 0.00001 0.00001 1.91095 A31 1.91031 -0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 0.00000 0.00000 1.88949 A33 1.91664 -0.00000 -0.00000 0.00001 0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 -0.00000 0.00000 0.00000 1.98768 A40 2.13498 0.00000 -0.00000 0.00002 0.00001 2.13499 A41 2.16036 -0.00000 0.00000 -0.00002 -0.00002 2.16034 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 -0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 -0.00000 0.00000 0.00000 2.11106 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10540 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -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 0.000906 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-1.040985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962772 7.941986 6.658705 2 9 0 -2.021730 10.798135 2.891724 3 9 0 2.340215 9.548772 -0.065709 4 8 0 1.107817 8.410880 4.429601 5 7 0 1.137056 11.162346 5.060744 6 7 0 2.176191 10.890580 5.875259 7 7 0 2.718624 12.534432 4.422994 8 7 0 -0.480985 7.355468 6.489422 9 7 0 3.709227 4.231993 12.047932 10 6 0 3.097481 11.737613 5.457369 11 6 0 1.479872 12.138205 4.199571 12 6 0 -0.086351 10.389905 5.134524 13 6 0 -0.045566 9.171332 4.177177 14 6 0 -1.328612 8.303207 4.362012 15 6 0 -1.298198 7.074151 3.443657 16 6 0 -1.460419 7.856870 5.794871 17 6 0 -2.194710 7.253942 8.032068 18 6 0 -0.875167 7.013656 7.768279 19 6 0 2.936616 4.705013 11.327074 20 6 0 0.108131 6.427770 8.697562 21 6 0 -0.141843 6.379958 10.075038 22 6 0 0.780137 5.813221 10.940730 23 6 0 1.975484 5.291807 10.432103 24 6 0 2.241509 5.342549 9.059735 25 6 0 1.310120 5.908361 8.201731 26 6 0 0.055311 9.666595 2.739412 27 6 0 1.169686 9.361790 1.958953 28 6 0 1.257021 9.855252 0.666171 29 6 0 0.273924 10.652320 0.102167 30 6 0 -0.842623 10.962809 0.871981 31 6 0 -0.929591 10.468118 2.162324 32 1 0 4.073929 11.786945 5.917574 33 1 0 0.802302 12.521226 3.448624 34 1 0 0.991303 7.991053 5.300449 35 1 0 -2.195740 8.921144 4.114615 36 1 0 -2.751384 7.048254 8.934149 37 1 0 -1.055067 6.803962 10.478712 38 1 0 0.585983 5.779240 12.006704 39 1 0 3.170436 4.937913 8.674090 40 1 0 1.505498 5.945643 7.136330 41 1 0 1.963430 8.748409 2.365301 42 1 0 0.385687 11.017444 -0.911588 43 1 0 -1.644776 11.582151 0.488302 44 1 0 -0.932541 11.037357 4.898123 45 1 0 -0.174723 10.048426 6.167501 46 1 0 -0.407866 6.477727 3.652855 47 1 0 -2.183890 6.456589 3.607661 48 1 0 -1.277793 7.380492 2.395380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820093 0.000000 3 F 8.713276 5.416076 0.000000 4 O 4.664596 4.225886 4.798063 0.000000 5 N 5.452777 3.849055 5.507426 2.823076 0.000000 6 N 5.976364 5.150977 6.092820 3.062722 1.347995 7 N 7.639844 5.275459 5.404240 4.427010 2.188767 8 N 2.555763 5.212416 7.465888 2.807321 4.376242 9 N 9.344698 12.640974 13.299723 9.070248 10.171855 10 C 7.250976 5.802713 5.989063 4.010264 2.081228 11 C 6.587311 3.970826 5.063395 3.752904 1.345899 12 C 4.072988 2.990400 5.799840 2.416504 1.448735 13 C 4.022357 2.864280 4.882263 1.404385 2.478593 14 C 2.841788 2.977721 5.883573 2.439744 3.839586 15 C 3.722966 3.833560 5.628272 2.923669 5.025810 16 C 1.735084 4.170656 7.187055 2.960866 4.267551 17 C 1.717395 6.246147 9.560637 5.022246 5.933384 18 C 2.539890 6.278349 8.839505 4.126891 5.347093 19 C 8.189898 11.526771 12.394079 8.040715 9.176189 20 C 3.985000 7.572592 9.566492 4.811195 6.058163 21 C 4.697755 8.640270 10.910396 6.128397 7.046272 22 C 6.072622 9.873516 11.727313 7.017835 7.957057 23 C 6.756356 10.156509 11.333968 6.819934 8.001105 24 C 6.293374 9.272701 10.048671 5.669044 7.147151 25 C 4.977365 7.950301 9.091989 4.531280 6.123733 26 C 5.238698 2.370164 3.619858 2.354002 2.965809 27 C 6.417221 3.621917 2.346136 2.648048 3.586667 28 C 7.574807 4.073367 1.342716 4.033841 4.586410 29 C 7.798096 3.615649 2.348523 4.944301 5.058915 30 C 6.863424 2.344520 3.606829 4.793038 4.637314 31 C 5.543700 1.354142 4.062138 3.677472 3.626820 32 H 8.052834 6.876814 6.619279 4.733888 3.122419 33 H 6.741650 3.354748 4.852957 4.236815 2.134842 34 H 4.181145 4.770748 5.748191 0.973759 3.183677 35 H 2.831869 2.246961 6.200315 3.357540 4.126218 36 H 2.453790 7.148769 10.638346 6.086143 6.859226 37 H 4.418924 8.628455 11.412569 6.622085 7.290767 38 H 6.772903 10.727177 12.768314 8.038055 8.804990 39 H 7.120566 9.733270 9.916318 5.859316 7.478934 40 H 4.917209 7.348789 8.096213 3.682653 5.626526 41 H 6.584155 4.512205 2.586959 2.259941 3.711523 42 H 8.830626 4.506543 2.587023 5.986981 6.021155 43 H 7.284352 2.556015 4.507961 5.759129 5.368618 44 H 4.099123 2.295473 6.129147 3.358713 2.079735 45 H 3.528680 3.834607 6.739991 2.710491 2.046092 46 H 4.207937 4.674377 5.550764 2.576375 5.129775 47 H 3.481656 4.403167 6.597179 3.915377 5.940057 48 H 4.618482 3.532717 4.883480 3.300135 5.219012 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464840 6.428786 0.000000 9 N 9.208088 11.315983 7.629614 0.000000 10 C 1.319421 1.359553 5.750977 10.007201 0.000000 11 C 2.202126 1.319629 5.653578 11.361117 2.087868 12 C 2.432789 3.601827 3.346534 10.006073 3.472367 13 C 3.282606 4.360231 2.972108 10.022192 4.254813 14 C 4.611731 5.855519 2.478418 10.051267 5.708349 15 C 5.705191 6.848987 3.166017 10.353054 6.717507 16 C 4.736538 6.420750 1.301190 8.886267 5.995709 17 C 6.081261 8.065348 2.308011 7.753439 7.398625 18 C 5.284397 7.388181 1.381191 6.860739 6.590751 19 C 8.280204 10.440960 6.489051 1.157718 9.161701 20 C 5.670886 7.897970 2.466489 5.386493 6.901412 21 C 6.584614 8.832068 3.731391 4.830818 7.779495 22 C 7.306678 9.561030 4.876792 3.507955 8.398556 23 C 7.221591 9.440194 5.083077 2.596146 8.219201 24 C 6.397328 8.570308 4.250921 3.509537 7.389625 25 C 5.566423 7.756775 2.869526 4.833134 6.686281 26 C 3.978669 4.260536 4.437510 11.381324 4.575063 27 C 4.322928 4.305388 5.222566 11.599637 4.647564 28 C 5.389933 4.840248 6.571137 12.929766 5.466823 29 C 6.083090 5.309280 7.227458 13.990111 6.150490 30 C 5.843906 5.268982 6.685756 13.817565 6.095123 31 C 4.859037 4.763377 5.349169 12.575099 5.355955 32 H 2.099207 2.151594 6.380614 9.736097 1.080589 33 H 3.230346 2.149852 6.130117 12.292669 3.149120 34 H 3.184591 4.939216 1.996311 8.188173 4.300851 35 H 5.108064 6.107529 3.321360 10.945058 6.144401 36 H 6.957102 8.964912 3.350490 7.704964 8.263613 37 H 6.952213 9.151544 4.067944 5.637018 8.173032 38 H 8.139360 10.377544 5.836379 3.485731 9.203456 39 H 6.652535 8.716826 4.893897 3.488758 7.522535 40 H 5.147090 7.228140 2.520360 5.649500 6.237006 41 H 4.117520 4.374745 4.992377 10.825856 4.447730 42 H 7.020205 6.016777 8.302778 15.001247 6.959604 43 H 6.640584 5.952134 7.431870 14.707658 6.870575 44 H 3.261985 3.974668 4.036389 10.907738 4.128461 45 H 2.514245 4.194638 2.729368 9.137583 3.750328 46 H 5.575814 6.859426 2.970166 9.616189 6.573441 47 H 6.619108 7.851088 3.465893 10.531658 7.694382 48 H 6.029949 6.829763 4.170936 11.311727 6.892264 11 12 13 14 15 11 C 0.000000 12 C 2.526607 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756172 2.548391 1.560132 0.000000 15 C 5.825265 3.914310 2.550550 1.534562 0.000000 16 C 5.433242 2.956415 2.519237 1.506544 2.483380 17 C 7.214333 4.761848 4.812004 3.914127 4.678629 18 C 6.674045 4.354073 4.270809 3.670315 4.345685 19 C 10.400757 8.933309 8.942172 8.924756 9.257145 20 C 7.397477 5.332127 5.290051 4.937458 5.477143 21 C 8.385015 6.363288 6.525780 6.143775 6.767147 22 C 9.270290 7.443713 7.596337 7.343458 7.881340 23 C 9.271637 7.635844 7.632788 7.538673 7.920362 24 C 8.389411 6.804559 6.612841 6.601505 6.860635 25 C 7.406555 5.607328 5.355549 5.238477 5.549925 26 C 3.204729 2.505954 1.524018 2.531186 3.008108 27 C 3.581210 3.566357 2.536461 3.624470 3.678055 28 C 4.212654 4.696454 3.806789 4.770072 4.688080 29 C 4.522265 5.052057 4.347541 5.121790 5.142024 30 C 4.224735 4.366857 3.843047 4.414746 4.684306 31 C 3.570025 3.090492 2.553974 3.112022 3.646463 32 H 3.131142 4.457894 5.180796 6.613898 7.562436 33 H 1.081540 2.859107 3.531496 4.813186 5.838043 34 H 4.318506 2.635026 1.931294 2.521926 3.087103 35 H 4.885367 2.765319 2.165584 1.093143 2.160359 36 H 8.138019 5.718932 5.870067 4.950113 5.679606 37 H 8.620190 6.508283 6.806826 6.303696 7.044439 38 H 10.108748 8.302838 8.556087 8.275107 8.862997 39 H 8.644277 7.270447 6.963241 7.082419 7.203446 40 H 6.853688 5.127639 4.644078 4.613798 4.771801 41 H 3.884468 3.816374 2.738216 3.875900 3.821545 42 H 5.345773 6.096892 5.430436 6.173877 6.111725 43 H 4.883250 5.043562 4.687997 5.084984 5.401509 44 H 2.742184 1.091382 2.188272 2.814225 4.237472 45 H 3.313247 1.091540 2.178845 2.763519 4.186625 46 H 5.991949 4.195694 2.767974 2.164037 1.091869 47 H 6.786329 4.711895 3.502372 2.170379 1.092122 48 H 5.787543 4.240167 2.810746 2.172931 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430587 0.000000 18 C 2.224380 1.366937 0.000000 19 C 7.737790 6.609434 5.703029 0.000000 20 C 3.595593 2.535452 1.474349 4.228777 0.000000 21 C 4.715903 3.025201 2.502094 3.721551 1.400789 22 C 5.972977 4.402920 3.774324 2.455156 2.420963 23 C 6.315766 5.196216 4.264614 1.438428 2.790350 24 C 5.539442 4.938579 3.764854 2.455697 2.420781 25 C 4.155183 3.758085 2.486973 3.723077 1.400147 26 C 3.861136 6.236641 5.761369 10.327979 6.781765 27 C 4.888406 7.255681 6.591163 10.609868 7.425916 28 C 6.138533 8.540357 7.941085 11.958296 8.807430 29 C 6.574905 8.973654 8.563268 12.979173 9.578890 30 C 5.853493 8.176226 7.947062 12.757414 9.094517 31 C 4.505085 6.810678 6.585058 11.495807 7.753103 32 H 6.788929 8.019665 7.120599 8.983870 7.223340 33 H 5.690431 7.598311 7.197684 11.301259 8.072387 34 H 2.504676 4.260957 3.244873 7.134599 3.842425 35 H 2.120528 4.257464 4.328011 9.804917 5.703345 36 H 3.489343 1.079789 2.209217 6.600774 2.935609 37 H 4.817810 2.736300 2.724479 4.588991 2.160334 38 H 6.862301 5.069984 4.650053 2.672327 3.405782 39 H 6.185065 5.878858 4.636389 2.673432 3.405575 40 H 3.774780 4.025609 2.684693 4.598869 2.150006 41 H 4.927427 7.185806 6.345012 9.879753 6.994644 42 H 7.640283 10.040486 9.641584 14.004958 10.652601 43 H 6.486246 8.714598 8.629108 13.629496 9.850496 44 H 3.346387 5.072367 4.942798 9.818368 6.063582 45 H 2.568031 3.919961 3.501848 8.053179 4.426100 46 H 2.756472 4.792997 4.176398 8.556968 5.071274 47 H 2.695939 4.495694 4.397024 9.427456 5.582229 48 H 3.437562 5.712180 5.400437 10.232037 6.522727 21 22 23 24 25 21 C 0.000000 22 C 1.385878 0.000000 23 C 2.407206 1.399796 0.000000 24 C 2.790595 2.428020 1.398834 0.000000 25 C 2.416583 2.791423 2.407780 1.387011 0.000000 26 C 8.040663 9.090406 9.055569 7.963876 6.748022 27 C 8.745414 9.665216 9.434423 8.229472 7.135697 28 C 10.127254 11.051334 10.803455 9.580482 8.506788 29 C 10.857444 11.880555 11.761717 10.597316 9.443611 30 C 10.304847 11.425030 11.467254 10.398967 9.160076 31 C 8.941176 10.082244 10.179533 9.159782 7.891903 32 H 8.018276 8.471513 8.183597 7.400079 6.885765 33 H 9.083829 10.056315 10.119775 9.224386 8.159651 34 H 5.164915 6.049819 5.881192 4.765482 3.585623 35 H 6.797261 8.069131 8.395347 7.546505 6.170286 36 H 2.925398 4.245387 5.260443 5.277707 4.281542 37 H 1.084764 2.136118 3.387186 3.875131 3.403065 38 H 2.149867 1.084044 2.155846 3.408238 3.875417 39 H 3.874705 3.408423 2.154939 1.084139 2.150737 40 H 3.396816 3.875195 3.392713 2.145908 1.083809 41 H 8.335573 9.140760 8.776192 7.516160 6.523543 42 H 11.936939 12.950558 12.805846 11.622211 10.488560 43 H 11.010319 12.182528 12.310722 11.291825 10.020993 44 H 7.008353 8.169330 8.490753 7.734626 6.499996 45 H 5.359812 6.452320 6.740597 6.028970 4.845925 46 H 6.428433 7.413908 7.283197 6.127167 4.895705 47 H 6.782536 7.935570 8.076516 7.109878 5.797770 48 H 7.827426 8.928293 8.918258 7.807198 6.525196 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403753 1.386513 0.000000 29 C 2.823917 2.432183 1.385604 0.000000 30 C 2.444127 2.791802 2.382760 1.391292 0.000000 31 C 1.394812 2.381656 2.719440 2.393038 1.384655 32 H 5.544897 5.476010 6.264474 7.038918 7.092932 33 H 3.034781 3.512283 3.880236 3.869208 3.431257 34 H 3.200380 3.616122 5.002237 5.883801 5.639676 35 H 2.741187 4.020838 4.968489 5.019557 4.063742 36 H 7.287524 8.329502 9.607602 10.007282 9.163278 37 H 8.326126 9.169423 10.532905 11.146694 10.470455 38 H 10.063590 10.683290 12.069459 12.867101 12.364965 39 H 8.202734 8.286541 9.590002 10.701500 10.643163 40 H 5.939817 6.211930 7.563713 8.552722 8.362279 41 H 2.150336 1.082305 2.147361 3.406036 3.873952 42 H 3.906884 3.405267 2.144583 1.083284 2.166298 43 H 3.409860 3.874792 3.381456 2.166817 1.083626 44 H 2.741326 3.983165 4.909274 4.960344 4.027836 45 H 3.456950 4.471105 5.687868 6.111813 5.415230 46 H 3.349297 3.698080 4.806226 5.522631 5.295115 47 H 4.008992 4.733382 5.660667 5.994456 5.439574 48 H 2.668669 3.179019 3.942066 4.286200 3.917029 31 32 33 34 35 31 C 0.000000 32 H 6.393467 0.000000 33 H 2.978133 4.163944 0.000000 34 H 4.435483 4.928713 4.897698 0.000000 35 H 2.794226 7.125462 4.732060 3.525410 0.000000 36 H 7.802051 8.839673 8.524852 5.300977 5.200419 37 H 9.088679 8.481787 9.249815 5.693086 6.803332 38 H 11.008831 9.237737 10.896876 7.073207 8.938379 39 H 9.476100 7.438005 9.508954 5.044971 8.090166 40 H 7.150047 6.496385 7.571788 2.796169 5.628813 41 H 3.371672 5.128894 4.093404 3.183349 4.515377 42 H 3.388311 7.799532 4.631023 6.936513 6.026686 43 H 2.134223 7.888125 3.953929 6.557565 4.531519 44 H 2.794394 5.163903 2.704181 3.625328 2.586099 45 H 4.097244 4.597386 3.802843 2.518766 3.093479 46 H 4.291515 7.307751 6.166855 2.638635 3.062679 47 H 4.444618 8.538658 6.761839 3.911773 2.516183 48 H 3.115926 7.775835 5.644756 3.736444 2.484353 36 37 38 39 40 36 H 0.000000 37 H 2.307129 0.000000 38 H 4.710522 2.465332 0.000000 39 H 6.291989 4.959201 4.300412 0.000000 40 H 4.750678 4.297059 4.959207 2.480371 0.000000 41 H 8.262552 8.872409 10.181846 7.468438 5.552290 42 H 11.069517 12.229805 13.941347 11.687632 9.578420 43 H 9.649514 11.089957 13.089066 11.590483 9.267725 44 H 5.959080 7.005685 8.971378 8.264112 6.072821 45 H 4.826443 5.467001 7.273301 6.602304 4.538128 46 H 5.806000 6.864228 8.441706 6.355160 4.009822 47 H 5.389210 6.971818 8.869888 7.526213 5.130707 48 H 6.710988 8.106927 9.920445 8.073112 5.681735 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957053 2.530092 0.000000 44 H 4.476731 5.957420 4.500067 0.000000 45 H 4.551755 7.167046 6.063552 1.778649 0.000000 46 H 3.526590 6.486362 6.131843 4.755649 4.373521 47 H 4.898588 6.915760 6.024320 4.920833 4.846733 48 H 3.518185 5.189472 4.628776 4.444726 4.750109 46 47 48 46 H 0.000000 47 H 1.776725 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363055 0.0722619 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9453196097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000260 0.000078 -0.000056 Rot= 1.000000 -0.000002 -0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 -0.000000179 -0.000004637 -0.000002674 2 9 -0.000000835 -0.000001491 0.000000062 3 9 0.000002084 0.000003636 0.000000927 4 8 0.000001098 0.000000940 -0.000000030 5 7 -0.000003041 0.000002564 0.000001750 6 7 -0.000002013 0.000001453 0.000002367 7 7 -0.000003892 0.000003333 0.000003257 8 7 -0.000000065 -0.000001104 0.000000327 9 7 0.000000939 0.000001757 0.000000173 10 6 -0.000003164 0.000002312 0.000001218 11 6 -0.000003709 -0.000000230 0.000001149 12 6 -0.000000947 -0.000001434 -0.000000489 13 6 -0.000001530 0.000000058 -0.000000273 14 6 0.000002361 0.000000027 -0.000000801 15 6 0.000001816 -0.000000934 -0.000000923 16 6 0.000000585 -0.000001515 -0.000001217 17 6 0.000000722 -0.000003195 -0.000001600 18 6 0.000000677 -0.000002645 -0.000000439 19 6 0.000001502 -0.000000084 -0.000000039 20 6 0.000000751 -0.000001518 -0.000000575 21 6 0.000000127 -0.000001812 -0.000002206 22 6 0.000001110 -0.000001849 -0.000001160 23 6 0.000000481 0.000000458 0.000000153 24 6 0.000001129 0.000000870 0.000000511 25 6 0.000000231 0.000000279 -0.000000001 26 6 -0.000000230 0.000000422 -0.000000374 27 6 0.000001109 0.000001752 0.000000811 28 6 -0.000000403 0.000002978 0.000001592 29 6 0.000001401 0.000001360 -0.000000107 30 6 -0.000000278 0.000000067 0.000000864 31 6 -0.000000458 0.000000065 0.000000107 32 1 -0.000003406 0.000003690 0.000002975 33 1 -0.000002668 0.000001443 0.000001568 34 1 0.000000510 0.000000354 0.000000456 35 1 0.000000236 -0.000001344 -0.000001237 36 1 0.000000019 -0.000004028 -0.000002015 37 1 -0.000000683 -0.000002798 -0.000001331 38 1 -0.000000129 -0.000001845 -0.000000780 39 1 0.000002005 0.000001868 0.000000438 40 1 0.000001763 0.000000763 -0.000000394 41 1 0.000001171 0.000002771 0.000000700 42 1 0.000000428 0.000002098 0.000000950 43 1 -0.000000775 -0.000000402 0.000000105 44 1 -0.000002549 -0.000000581 -0.000000643 45 1 -0.000001966 -0.000000825 0.000000621 46 1 0.000003222 -0.000000151 -0.000000993 47 1 0.000002841 -0.000002156 -0.000001798 48 1 0.000002603 -0.000000739 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004637 RMS 0.000001672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001551 RMS 0.000000355 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= 3.08D-10 DEPred=-1.04D-11 R=-2.96D+01 Trust test=-2.96D+01 RLast= 6.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00037 0.00205 0.00273 0.00490 0.00583 Eigenvalues --- 0.00723 0.00939 0.00984 0.01282 0.01625 Eigenvalues --- 0.01721 0.01818 0.01917 0.02092 0.02105 Eigenvalues --- 0.02151 0.02155 0.02165 0.02191 0.02203 Eigenvalues --- 0.02206 0.02212 0.02226 0.02235 0.02239 Eigenvalues --- 0.02253 0.02267 0.02272 0.02299 0.02417 Eigenvalues --- 0.02493 0.02667 0.03228 0.03568 0.04618 Eigenvalues --- 0.04869 0.05183 0.05537 0.05547 0.05669 Eigenvalues --- 0.05911 0.06098 0.06600 0.06991 0.07724 Eigenvalues --- 0.08275 0.08403 0.08815 0.09534 0.12739 Eigenvalues --- 0.14867 0.15351 0.15758 0.15848 0.15958 Eigenvalues --- 0.15994 0.16000 0.16004 0.16005 0.16007 Eigenvalues --- 0.16020 0.16058 0.16174 0.17179 0.17371 Eigenvalues --- 0.18930 0.20298 0.21319 0.21997 0.22054 Eigenvalues --- 0.22839 0.22910 0.23100 0.23934 0.24138 Eigenvalues --- 0.24541 0.24637 0.24898 0.24971 0.25012 Eigenvalues --- 0.25303 0.25606 0.25912 0.26834 0.28008 Eigenvalues --- 0.28705 0.29325 0.29626 0.30654 0.31960 Eigenvalues --- 0.33084 0.33608 0.34346 0.34557 0.34630 Eigenvalues --- 0.34758 0.34851 0.35085 0.35319 0.35434 Eigenvalues --- 0.35492 0.35510 0.35543 0.35563 0.35591 Eigenvalues --- 0.35672 0.35874 0.36119 0.36296 0.38286 Eigenvalues --- 0.38408 0.39041 0.40439 0.42489 0.42563 Eigenvalues --- 0.43499 0.43722 0.45835 0.46146 0.46410 Eigenvalues --- 0.46868 0.47161 0.47360 0.47641 0.47970 Eigenvalues --- 0.48064 0.49673 0.50701 0.52053 0.52937 Eigenvalues --- 0.53136 0.53686 0.54558 0.56498 0.60168 Eigenvalues --- 0.65006 0.68421 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.26125761D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16981 0.48381 0.34638 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012442 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 3.27883 -0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94822 -0.00000 -0.00001 -0.00000 -0.00001 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58314 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78612 -0.00000 -0.00000 -0.00000 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-0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000695 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-3.300777D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962864 7.941706 6.658607 2 9 0 -2.021698 10.798217 2.891777 3 9 0 2.340159 9.548748 -0.065741 4 8 0 1.107781 8.410815 4.429563 5 7 0 1.137120 11.162262 5.060783 6 7 0 2.176243 10.890430 5.875292 7 7 0 2.718750 12.534288 4.423062 8 7 0 -0.480996 7.355510 6.489421 9 7 0 3.709324 4.232303 12.048004 10 6 0 3.097572 11.737429 5.457418 11 6 0 1.479981 12.138119 4.199628 12 6 0 -0.086319 10.389870 5.134535 13 6 0 -0.045580 9.171311 4.177169 14 6 0 -1.328652 8.303234 4.362005 15 6 0 -1.298315 7.074209 3.443603 16 6 0 -1.460454 7.856834 5.794847 17 6 0 -2.194784 7.253690 8.031974 18 6 0 -0.875199 7.013581 7.768240 19 6 0 2.936689 4.705249 11.327123 20 6 0 0.108124 6.427773 8.697545 21 6 0 -0.141869 6.379958 10.075015 22 6 0 0.780136 5.813295 10.940729 23 6 0 1.975528 5.291962 10.432129 24 6 0 2.241573 5.342711 9.059767 25 6 0 1.310158 5.908447 8.201740 26 6 0 0.055295 9.666599 2.739412 27 6 0 1.169649 9.361768 1.958932 28 6 0 1.256986 9.855256 0.666160 29 6 0 0.273914 10.652374 0.102185 30 6 0 -0.842610 10.962890 0.872022 31 6 0 -0.929582 10.468174 2.162355 32 1 0 4.074021 11.786709 5.917626 33 1 0 0.802431 12.521192 3.448689 34 1 0 0.991276 7.991010 5.300424 35 1 0 -2.195759 8.921219 4.114652 36 1 0 -2.751477 7.047887 8.934017 37 1 0 -1.055129 6.803909 10.478668 38 1 0 0.585969 5.779315 12.006701 39 1 0 3.170536 4.938138 8.674143 40 1 0 1.505554 5.945734 7.136342 41 1 0 1.963375 8.748348 2.365256 42 1 0 0.385678 11.017516 -0.911562 43 1 0 -1.644745 11.582272 0.488368 44 1 0 -0.932475 11.037364 4.898125 45 1 0 -0.174725 10.048382 6.167506 46 1 0 -0.407983 6.477759 3.652737 47 1 0 -2.184012 6.456658 3.607631 48 1 0 -1.277956 7.380584 2.395336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820213 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664638 4.225886 4.798062 0.000000 5 N 5.452970 3.849058 5.507447 2.823076 0.000000 6 N 5.976535 5.150978 6.092852 3.062717 1.347996 7 N 7.640040 5.275474 5.404269 4.426996 2.188767 8 N 2.555761 5.212393 7.465880 2.807294 4.376147 9 N 9.344697 12.640899 13.299700 9.070206 10.171618 10 C 7.251155 5.802720 5.989097 4.010251 2.081228 11 C 6.587513 3.970839 5.063409 3.752892 1.345898 12 C 4.073182 2.990385 5.799840 2.416510 1.448734 13 C 4.022438 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977722 5.883571 2.439742 3.839578 15 C 3.722838 3.833541 5.628262 2.923685 5.025812 16 C 1.735085 4.170677 7.187053 2.960866 4.267563 17 C 1.717396 6.246219 9.560648 5.022275 5.933506 18 C 2.539891 6.278361 8.839506 4.126892 5.347083 19 C 8.189898 11.526705 12.394058 8.040676 9.175973 20 C 3.985000 7.572573 9.566485 4.811179 6.058073 21 C 4.697756 8.640236 10.910390 6.128388 7.046187 22 C 6.072623 9.873467 11.727304 7.017816 7.956924 23 C 6.756355 10.156455 11.333952 6.819900 8.000919 24 C 6.293371 9.272655 10.048649 5.668998 7.146947 25 C 4.977361 7.950272 9.091971 4.531239 6.123571 26 C 5.238762 2.370164 3.619858 2.354003 2.965825 27 C 6.417256 3.621917 2.346136 2.648048 3.586686 28 C 7.574841 4.073367 1.342717 4.033841 4.586431 29 C 7.798148 3.615651 2.348522 4.944302 5.058933 30 C 6.863497 2.344520 3.606829 4.793038 4.637327 31 C 5.543785 1.354142 4.062138 3.677473 3.626831 32 H 8.053002 6.876821 6.619322 4.733875 3.122419 33 H 6.741861 3.354772 4.852963 4.236808 2.134843 34 H 4.181185 4.770744 5.748196 0.973760 3.183635 35 H 2.831889 2.246963 6.200325 3.357537 4.126199 36 H 2.453791 7.148862 10.638360 6.086177 6.859388 37 H 4.418926 8.628422 11.412566 6.622084 7.290724 38 H 6.772907 10.727122 12.768307 8.038041 8.804865 39 H 7.120562 9.733220 9.916290 5.859258 7.478694 40 H 4.917204 7.348771 8.096189 3.682595 5.626353 41 H 6.584175 4.512205 2.586957 2.259941 3.711542 42 H 8.830674 4.506544 2.587024 5.986981 6.021173 43 H 7.284436 2.556015 4.507962 5.759128 5.368628 44 H 4.099375 2.295437 6.129117 3.358713 2.079730 45 H 3.528878 3.834575 6.740003 2.710515 2.046094 46 H 4.207827 4.674344 5.550706 2.576375 5.129767 47 H 3.481441 4.403172 6.597181 3.915380 5.940056 48 H 4.618360 3.532679 4.883502 3.300181 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464721 6.428683 0.000000 9 N 9.207789 11.315650 7.629617 0.000000 10 C 1.319421 1.359553 5.750860 10.006847 0.000000 11 C 2.202126 1.319630 5.653489 11.360850 2.087868 12 C 2.432790 3.601824 3.346465 10.005928 3.472367 13 C 3.282604 4.360229 2.972076 10.022134 4.254810 14 C 4.611715 5.855511 2.478427 10.051281 5.708335 15 C 5.705192 6.848987 3.166093 10.353192 6.717507 16 C 4.736533 6.420757 1.301190 8.886270 5.995705 17 C 6.081368 8.065468 2.308009 7.753436 7.398735 18 C 5.284365 7.388159 1.381191 6.860739 6.590716 19 C 8.279928 10.440661 6.489054 1.157718 9.161379 20 C 5.670761 7.897854 2.466489 5.386493 6.901280 21 C 6.584503 8.831958 3.731379 4.830817 7.779374 22 C 7.306509 9.560855 4.876784 3.507953 8.398367 23 C 7.221351 9.439945 5.083079 2.596146 8.218928 24 C 6.397057 8.570036 4.250932 3.509539 7.389321 25 C 5.566204 7.756566 2.869540 4.833136 6.686044 26 C 3.978684 4.260553 4.437489 11.381274 4.575078 27 C 4.322952 4.305408 5.222550 11.599601 4.647587 28 C 5.389961 4.840277 6.571125 12.929731 5.466854 29 C 6.083115 5.309313 7.227447 13.990066 6.150521 30 C 5.843923 5.269010 6.685741 13.817507 6.095146 31 C 4.859048 4.763397 5.349150 12.575039 5.355970 32 H 2.099207 2.151594 6.380490 9.735687 1.080589 33 H 3.230347 2.149850 6.130049 12.292434 3.149119 34 H 3.184534 4.939161 1.996287 8.188132 4.300789 35 H 5.108037 6.107519 3.321353 10.945045 6.144380 36 H 6.957253 8.965082 3.350487 7.704957 8.263771 37 H 6.952157 9.151490 4.067921 5.637019 8.172973 38 H 8.139204 10.377379 5.836367 3.485727 9.203280 39 H 6.652215 8.716495 4.893913 3.488759 7.522167 40 H 5.146853 7.227917 2.520388 5.649502 6.236749 41 H 4.117546 4.374757 4.992363 10.825831 4.447749 42 H 7.020233 6.016813 8.302769 15.001204 6.959638 43 H 6.640598 5.952163 7.431855 14.707593 6.870597 44 H 3.261989 3.974658 4.036348 10.907608 4.128459 45 H 2.514256 4.194641 2.729284 9.137443 3.750337 46 H 5.575809 6.859403 2.970278 9.616382 6.573425 47 H 6.619097 7.851088 3.465965 10.531812 7.694373 48 H 6.029975 6.829788 4.171008 11.311880 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756168 2.548381 1.560127 0.000000 15 C 5.825263 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956439 2.519246 1.506546 2.483373 17 C 7.214459 4.761975 4.812055 3.914128 4.678570 18 C 6.674036 4.354086 4.270815 3.670322 4.345709 19 C 10.400516 8.933177 8.942119 8.924769 9.257274 20 C 7.397384 5.332079 5.290031 4.937467 5.477212 21 C 8.384926 6.363240 6.525758 6.143771 6.767198 22 C 9.270147 7.443633 7.596304 7.343459 7.881418 23 C 9.271435 7.635732 7.632743 7.538685 7.920477 24 C 8.389192 6.804436 6.612792 6.601528 6.860772 25 C 7.406387 5.607233 5.355510 5.238501 5.550045 26 C 3.204742 2.505951 1.524018 2.531182 3.008095 27 C 3.581222 3.566357 2.536460 3.624467 3.678046 28 C 4.212670 4.696451 3.806789 4.770070 4.688068 29 C 4.522286 5.052051 4.347541 5.121791 5.142008 30 C 4.224755 4.366846 3.843047 4.414747 4.684287 31 C 3.570041 3.090481 2.553975 3.112022 3.646445 32 H 3.131142 4.457894 5.180793 6.613882 7.562436 33 H 1.081539 2.859105 3.531501 4.813193 5.838046 34 H 4.318460 2.635007 1.931291 2.521939 3.087156 35 H 4.885359 2.765291 2.165577 1.093144 2.160361 36 H 8.138190 5.719090 5.870129 4.950114 5.679526 37 H 8.620146 6.508261 6.806811 6.303678 7.044454 38 H 10.108612 8.302762 8.556055 8.275102 8.863065 39 H 8.644014 7.270304 6.963184 7.082449 7.203608 40 H 6.853508 5.127537 4.644036 4.613835 4.771945 41 H 3.884474 3.816379 2.738217 3.875897 3.821545 42 H 5.345794 6.096885 5.430437 6.173878 6.111708 43 H 4.883270 5.043548 4.687996 5.084985 5.401487 44 H 2.742171 1.091383 2.188267 2.814223 4.237461 45 H 3.313246 1.091540 2.178846 2.763498 4.186622 46 H 5.991926 4.195689 2.767958 2.164035 1.091870 47 H 6.786332 4.711890 3.502371 2.170383 1.092123 48 H 5.787558 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715895 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938570 3.764853 2.455697 2.420779 25 C 4.155194 3.758074 2.486972 3.723078 1.400146 26 C 3.861144 6.236682 5.761375 10.327934 6.781750 27 C 4.888406 7.255704 6.591164 10.609835 7.425905 28 C 6.138534 8.540379 7.941087 11.958265 8.807421 29 C 6.574913 8.973688 8.563275 12.979134 9.578880 30 C 5.853506 8.176274 7.947071 12.757363 9.094503 31 C 4.505100 6.810732 6.585068 11.495753 7.753088 32 H 6.788918 8.019766 7.120555 8.983499 7.223190 33 H 5.690460 7.598445 7.197689 11.301050 8.072316 34 H 2.504683 4.260984 3.244875 7.134562 3.842408 35 H 2.120529 4.257471 4.328009 9.804905 5.703337 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817791 2.736317 2.724473 4.588993 2.160332 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185078 5.878846 4.636389 2.673430 3.405574 40 H 3.774799 4.025594 2.684693 4.598869 2.150006 41 H 4.927424 7.185819 6.345011 9.879730 6.994635 42 H 7.640291 10.040519 9.641591 14.004921 10.652592 43 H 6.486261 8.714652 8.629118 13.629439 9.850482 44 H 3.346438 5.072536 4.942840 9.818255 6.063560 45 H 2.568045 3.920100 3.501861 8.053050 4.426048 46 H 2.756480 4.792958 4.176454 8.557151 5.071386 47 H 2.695913 4.495574 4.397025 9.427597 5.582288 48 H 3.437557 5.712125 5.400463 10.232178 6.522799 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040644 9.090377 9.055531 7.963837 6.747994 27 C 8.745403 9.665198 9.434397 8.229441 7.135673 28 C 10.127242 11.051317 10.803431 9.580454 8.506768 29 C 10.857428 11.880530 11.761686 10.597286 9.443593 30 C 10.304823 11.424994 11.467214 10.398931 9.160054 31 C 8.941151 10.082206 10.179490 9.159743 7.891877 32 H 8.018140 8.471299 8.183285 7.399731 6.885498 33 H 9.083757 10.056194 10.119603 9.224202 8.159514 34 H 5.164904 6.049799 5.881158 4.765437 3.585581 35 H 6.797234 8.069106 8.395336 7.546509 6.170295 36 H 2.925415 4.245397 5.260436 5.277687 4.281522 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335569 9.140752 8.776173 7.516132 6.523518 42 H 11.936923 12.950534 12.805817 11.622184 10.488543 43 H 11.010291 12.182487 12.310677 11.291788 10.020971 44 H 7.008329 8.169271 8.490661 7.734528 6.499928 45 H 5.359761 6.452238 6.740485 6.028848 4.845828 46 H 6.428533 7.414039 7.283365 6.127353 4.895871 47 H 6.782572 7.935642 8.076638 7.110026 5.797896 48 H 7.827478 8.928375 8.918383 7.807346 6.525324 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476037 6.264511 7.038955 7.092959 33 H 3.034796 3.512291 3.880245 3.869225 3.431279 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287576 8.329531 9.607630 10.007327 9.163340 37 H 8.326111 9.169415 10.532896 11.146678 10.470431 38 H 10.063560 10.683273 12.069442 12.867074 12.364925 39 H 8.202688 8.286501 9.589969 10.701466 10.643123 40 H 5.939788 6.211900 7.563690 8.552705 8.362263 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983140 4.909241 4.960306 4.027795 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349252 3.698027 4.806168 5.522573 5.295062 47 H 4.008992 4.733382 5.660670 5.994462 5.439581 48 H 2.668672 3.179042 3.942078 4.286193 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978155 4.163943 0.000000 34 H 4.435483 4.928650 4.897665 0.000000 35 H 2.794233 7.125440 4.732066 3.525412 0.000000 36 H 7.802120 8.839823 8.525031 5.301008 5.200430 37 H 9.088655 8.481720 9.249780 5.693083 6.803288 38 H 11.008789 9.237539 10.896757 7.073191 8.938345 39 H 9.476056 7.437580 9.508732 5.044917 8.090180 40 H 7.150028 6.496098 7.571645 2.796110 5.628840 41 H 3.371672 5.128918 4.093406 3.183355 4.515382 42 H 3.388311 7.799574 4.631038 6.936516 6.026700 43 H 2.134222 7.888151 3.953952 6.557564 4.531529 44 H 2.794356 5.163903 2.704164 3.625318 2.586076 45 H 4.097227 4.597397 3.802839 2.518763 3.093426 46 H 4.291470 7.307738 6.166832 2.638698 3.062679 47 H 4.444623 8.538647 6.761854 3.911807 2.516201 48 H 3.115904 7.775868 5.644768 3.736518 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307177 0.000000 38 H 4.710542 2.465336 0.000000 39 H 6.291964 4.959199 4.300408 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262568 8.872410 10.181840 7.468400 5.552253 42 H 11.069559 12.229789 13.941320 11.687601 9.578406 43 H 9.649586 11.089927 13.089018 11.590443 9.267713 44 H 5.959289 7.005686 8.971321 8.263992 6.072750 45 H 4.826615 5.466976 7.273224 6.602165 4.538028 46 H 5.805939 6.864292 8.441829 6.355372 4.010010 47 H 5.389059 6.971808 8.869948 7.526396 5.130862 48 H 6.710910 8.106939 9.920515 8.073291 5.681889 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957381 4.500024 0.000000 45 H 4.551776 7.167041 6.063529 1.778651 0.000000 46 H 3.526546 6.486303 6.131792 4.755637 4.373536 47 H 4.898587 6.915767 6.024328 4.920832 4.846718 48 H 3.518226 5.189463 4.628741 4.444700 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459031807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000214 -0.000059 0.000039 Rot= 1.000000 0.000001 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2577 2505. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3269 2984. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 0.000000071 -0.000003627 -0.000001737 2 9 -0.000000990 -0.000001550 -0.000000405 3 9 0.000001682 0.000003742 0.000001200 4 8 0.000000695 0.000001066 0.000000239 5 7 -0.000002356 0.000001134 0.000001251 6 7 -0.000002578 0.000001633 0.000001772 7 7 -0.000003475 0.000002816 0.000002510 8 7 0.000000613 -0.000001190 -0.000000699 9 7 0.000001135 0.000001284 0.000000210 10 6 -0.000003351 0.000002715 0.000002122 11 6 -0.000003061 0.000001354 0.000001661 12 6 -0.000001679 -0.000000404 0.000000365 13 6 -0.000000195 0.000000068 -0.000000042 14 6 0.000000821 -0.000001292 -0.000000866 15 6 0.000002383 -0.000000954 -0.000001203 16 6 0.000000494 -0.000001918 -0.000001108 17 6 0.000000059 -0.000003432 -0.000001677 18 6 0.000000427 -0.000001911 -0.000000902 19 6 0.000001153 0.000000685 0.000000018 20 6 0.000000592 -0.000001274 -0.000000754 21 6 -0.000000018 -0.000001959 -0.000001007 22 6 0.000000182 -0.000001321 -0.000000698 23 6 0.000000803 0.000000100 -0.000000256 24 6 0.000001474 0.000000750 -0.000000081 25 6 0.000001266 0.000000119 -0.000000331 26 6 0.000000115 0.000000627 0.000000196 27 6 0.000000851 0.000001937 0.000000667 28 6 0.000000762 0.000002498 0.000001005 29 6 0.000000480 0.000001655 0.000000581 30 6 -0.000000275 0.000000271 0.000000283 31 6 -0.000000444 -0.000000193 0.000000087 32 1 -0.000003493 0.000003598 0.000002817 33 1 -0.000003031 0.000001136 0.000001477 34 1 0.000000625 0.000000679 0.000000215 35 1 0.000000234 -0.000002062 -0.000001050 36 1 -0.000000150 -0.000004195 -0.000001940 37 1 -0.000000649 -0.000002984 -0.000001202 38 1 -0.000000336 -0.000001834 -0.000000757 39 1 0.000002061 0.000001800 0.000000200 40 1 0.000001793 0.000000631 -0.000000292 41 1 0.000001238 0.000002630 0.000000825 42 1 0.000000499 0.000002093 0.000000824 43 1 -0.000000723 -0.000000393 0.000000037 44 1 -0.000002275 -0.000001068 0.000000164 45 1 -0.000001845 -0.000000715 0.000000283 46 1 0.000002904 -0.000000162 -0.000001012 47 1 0.000002924 -0.000001944 -0.000001851 48 1 0.000002590 -0.000000640 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004195 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000034 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 38 73 74 DE= -3.31D-10 DEPred=-3.30D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00040 0.00191 0.00215 0.00407 0.00446 Eigenvalues --- 0.00659 0.00987 0.01096 0.01309 0.01610 Eigenvalues --- 0.01711 0.01819 0.01914 0.02080 0.02102 Eigenvalues --- 0.02151 0.02155 0.02174 0.02189 0.02201 Eigenvalues --- 0.02203 0.02212 0.02227 0.02233 0.02237 Eigenvalues --- 0.02250 0.02266 0.02273 0.02298 0.02405 Eigenvalues --- 0.02493 0.02643 0.03279 0.03590 0.04594 Eigenvalues --- 0.04891 0.05029 0.05513 0.05525 0.05666 Eigenvalues --- 0.05869 0.06129 0.06544 0.06971 0.07656 Eigenvalues --- 0.08056 0.08347 0.08772 0.09549 0.12600 Eigenvalues --- 0.14655 0.15097 0.15817 0.15843 0.15964 Eigenvalues --- 0.15993 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16022 0.16071 0.16166 0.16988 0.17100 Eigenvalues --- 0.18725 0.19550 0.21173 0.21720 0.22057 Eigenvalues --- 0.22451 0.22874 0.23127 0.23775 0.24079 Eigenvalues --- 0.24531 0.24621 0.24825 0.24944 0.24976 Eigenvalues --- 0.25308 0.25595 0.25886 0.26176 0.27116 Eigenvalues --- 0.27729 0.29357 0.29425 0.30353 0.30730 Eigenvalues --- 0.32439 0.33324 0.34316 0.34550 0.34637 Eigenvalues --- 0.34742 0.34860 0.35064 0.35323 0.35422 Eigenvalues --- 0.35493 0.35502 0.35545 0.35573 0.35588 Eigenvalues --- 0.35666 0.35878 0.36015 0.36143 0.37926 Eigenvalues --- 0.38442 0.39271 0.40719 0.42545 0.42617 Eigenvalues --- 0.43476 0.43906 0.45836 0.46129 0.46498 Eigenvalues --- 0.46853 0.47111 0.47296 0.47554 0.47878 Eigenvalues --- 0.48074 0.49005 0.50295 0.51847 0.52670 Eigenvalues --- 0.53358 0.53813 0.54848 0.56646 0.59983 Eigenvalues --- 0.64978 0.65368 1.29913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.49133316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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=T Rises=F RFO-DIIS coefs: 0.53160 0.11932 0.34908 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 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0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 -0.00000 0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 -0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 -0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 0.00000 0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 -0.00000 -0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 0.00000 0.00000 2.11105 A49 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 0.00000 0.00000 2.08147 A51 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 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2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 -0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 -0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 -0.00000 0.00000 0.00000 2.12395 A78 2.07865 0.00000 -0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 -0.00000 0.00000 0.00000 2.12434 A80 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 0.00000 2.07909 A82 2.05504 0.00000 -0.00000 0.00000 0.00000 2.05504 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 -0.00000 -0.00000 0.00000 0.00000 -0.00054 D2 3.12135 0.00000 -0.00000 0.00000 0.00000 3.12136 D3 0.00730 0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 -0.00000 0.00000 -3.11142 D5 1.21177 -0.00000 -0.00000 0.00000 0.00000 1.21177 D6 -0.90988 0.00000 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0.00000 0.00000 0.00591 D25 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12795 -0.00000 0.00000 -0.00000 -0.00000 -3.12795 D28 0.01236 0.00000 0.00000 -0.00000 0.00000 0.01236 D29 3.14047 0.00000 -0.00000 0.00000 -0.00000 3.14047 D30 0.93781 -0.00000 0.00000 -0.00001 -0.00000 0.93780 D31 3.06599 0.00000 0.00000 -0.00001 -0.00000 3.06598 D32 -1.10171 0.00000 0.00001 -0.00001 -0.00000 -1.10171 D33 3.06019 -0.00000 0.00001 -0.00001 -0.00000 3.06019 D34 -1.09482 -0.00000 0.00001 -0.00001 -0.00000 -1.09482 D35 1.02067 -0.00000 0.00001 -0.00001 -0.00000 1.02067 D36 -1.11781 -0.00000 0.00001 -0.00001 -0.00000 -1.11781 D37 1.01038 -0.00000 0.00001 -0.00001 -0.00000 1.01037 D38 3.12587 0.00000 0.00001 -0.00001 -0.00000 3.12586 D39 -1.00423 0.00000 0.00000 -0.00000 0.00000 -1.00423 D40 1.11888 0.00000 0.00000 -0.00000 0.00000 1.11888 D41 -3.09977 -0.00000 0.00000 -0.00000 0.00000 -3.09977 D42 -3.12190 -0.00000 0.00000 -0.00000 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-0.00031 D115 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.730134D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962858 7.941720 6.658611 2 9 0 -2.021701 10.798210 2.891771 3 9 0 2.340166 9.548753 -0.065737 4 8 0 1.107783 8.410821 4.429566 5 7 0 1.137113 11.162267 5.060784 6 7 0 2.176233 10.890441 5.875297 7 7 0 2.718742 12.534296 4.423066 8 7 0 -0.480995 7.355506 6.489420 9 7 0 3.709320 4.232285 12.047998 10 6 0 3.097562 11.737440 5.457425 11 6 0 1.479974 12.138123 4.199627 12 6 0 -0.086325 10.389873 5.134532 13 6 0 -0.045580 9.171313 4.177169 14 6 0 -1.328649 8.303232 4.362004 15 6 0 -1.298308 7.074205 3.443606 16 6 0 -1.460451 7.856835 5.794848 17 6 0 -2.194779 7.253704 8.031979 18 6 0 -0.875196 7.013585 7.768241 19 6 0 2.936687 4.705235 11.327119 20 6 0 0.108125 6.427773 8.697545 21 6 0 -0.141860 6.379971 10.075017 22 6 0 0.780144 5.813304 10.940729 23 6 0 1.975527 5.291952 10.432126 24 6 0 2.241564 5.342688 9.059761 25 6 0 1.310150 5.908428 8.201736 26 6 0 0.055296 9.666599 2.739411 27 6 0 1.169652 9.361770 1.958933 28 6 0 1.256990 9.855257 0.666161 29 6 0 0.273916 10.652371 0.102183 30 6 0 -0.842610 10.962885 0.872018 31 6 0 -0.929583 10.468170 2.162352 32 1 0 4.074009 11.786724 5.917637 33 1 0 0.802426 12.521193 3.448686 34 1 0 0.991276 7.991013 5.300425 35 1 0 -2.195758 8.921214 4.114649 36 1 0 -2.751470 7.047907 8.934025 37 1 0 -1.055111 6.803937 10.478672 38 1 0 0.585984 5.779334 12.006703 39 1 0 3.170520 4.938101 8.674135 40 1 0 1.505539 5.945705 7.136337 41 1 0 1.963380 8.748354 2.365259 42 1 0 0.385681 11.017513 -0.911564 43 1 0 -1.644747 11.582263 0.488362 44 1 0 -0.932481 11.037364 4.898119 45 1 0 -0.174733 10.048386 6.167504 46 1 0 -0.407975 6.477758 3.652742 47 1 0 -2.184003 6.456652 3.607633 48 1 0 -1.277947 7.380578 2.395338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820207 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664635 4.225886 4.798063 0.000000 5 N 5.452956 3.849059 5.507448 2.823076 0.000000 6 N 5.976520 5.150979 6.092856 3.062718 1.347996 7 N 7.640026 5.275477 5.404270 4.426995 2.188767 8 N 2.555761 5.212395 7.465880 2.807295 4.376152 9 N 9.344697 12.640905 13.299699 9.070208 10.171631 10 C 7.251140 5.802722 5.989100 4.010251 2.081228 11 C 6.587500 3.970842 5.063408 3.752890 1.345897 12 C 4.073170 2.990384 5.799840 2.416510 1.448734 13 C 4.022433 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883572 2.439742 3.839578 15 C 3.722844 3.833541 5.628265 2.923685 5.025813 16 C 1.735085 4.170676 7.187053 2.960865 4.267560 17 C 1.717396 6.246216 9.560647 5.022272 5.933495 18 C 2.539891 6.278361 8.839505 4.126891 5.347081 19 C 8.189898 11.526710 12.394057 8.040677 9.175984 20 C 3.985000 7.572575 9.566484 4.811178 6.058076 21 C 4.697757 8.640234 10.910385 6.128382 7.046180 22 C 6.072624 9.873467 11.727299 7.017812 7.956921 23 C 6.756355 10.156459 11.333951 6.819901 8.000928 24 C 6.293370 9.272662 10.048653 5.669004 7.146967 25 C 4.977360 7.950279 9.091975 4.531246 6.123590 26 C 5.238759 2.370164 3.619858 2.354003 2.965826 27 C 6.417255 3.621917 2.346136 2.648048 3.586687 28 C 7.574840 4.073367 1.342717 4.033841 4.586432 29 C 7.798146 3.615651 2.348522 4.944302 5.058935 30 C 6.863494 2.344520 3.606829 4.793038 4.637329 31 C 5.543781 1.354142 4.062138 3.677473 3.626832 32 H 8.052987 6.876824 6.619327 4.733876 3.122420 33 H 6.741851 3.354775 4.852959 4.236806 2.134843 34 H 4.181181 4.770744 5.748196 0.973760 3.183637 35 H 2.831889 2.246962 6.200325 3.357537 4.126198 36 H 2.453792 7.148857 10.638359 6.086174 6.859375 37 H 4.418926 8.628416 11.412558 6.622074 7.290706 38 H 6.772908 10.727120 12.768299 8.038034 8.804856 39 H 7.120561 9.733230 9.916298 5.859269 7.478723 40 H 4.917202 7.348780 8.096198 3.682610 5.626383 41 H 6.584174 4.512205 2.586957 2.259942 3.711543 42 H 8.830672 4.506544 2.587024 5.986981 6.021175 43 H 7.284432 2.556015 4.507962 5.759128 5.368629 44 H 4.099363 2.295436 6.129115 3.358713 2.079730 45 H 3.528862 3.834573 6.740003 2.710516 2.046094 46 H 4.207834 4.674345 5.550709 2.576375 5.129767 47 H 3.481452 4.403172 6.597184 3.915380 5.940056 48 H 4.618366 3.532680 4.883504 3.300181 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464725 6.428686 0.000000 9 N 9.207803 11.315663 7.629616 0.000000 10 C 1.319421 1.359553 5.750864 10.006861 0.000000 11 C 2.202126 1.319630 5.653492 11.360862 2.087868 12 C 2.432791 3.601824 3.346471 10.005939 3.472367 13 C 3.282605 4.360229 2.972078 10.022137 4.254810 14 C 4.611714 5.855511 2.478426 10.051281 5.708334 15 C 5.705192 6.848987 3.166088 10.353184 6.717507 16 C 4.736530 6.420754 1.301190 8.886270 5.995702 17 C 6.081355 8.065457 2.308009 7.753436 7.398722 18 C 5.284361 7.388156 1.381191 6.860739 6.590712 19 C 8.279940 10.440673 6.489054 1.157718 9.161391 20 C 5.670763 7.897855 2.466489 5.386493 6.901281 21 C 6.584492 8.831948 3.731379 4.830817 7.779362 22 C 7.306503 9.560849 4.876783 3.507953 8.398360 23 C 7.221360 9.439954 5.083079 2.596146 8.218937 24 C 6.397081 8.570057 4.250932 3.509539 7.389345 25 C 5.566226 7.756585 2.869541 4.833136 6.686065 26 C 3.978686 4.260554 4.437491 11.381276 4.575081 27 C 4.322955 4.305409 5.222551 11.599602 4.647589 28 C 5.389964 4.840279 6.571125 12.929731 5.466857 29 C 6.083119 5.309316 7.227448 13.990068 6.150525 30 C 5.843926 5.269013 6.685742 13.817510 6.095150 31 C 4.859051 4.763400 5.349152 12.575042 5.355973 32 H 2.099207 2.151594 6.380493 9.735702 1.080589 33 H 3.230347 2.149850 6.130053 12.292445 3.149119 34 H 3.184537 4.939162 1.996287 8.188134 4.300791 35 H 5.108037 6.107519 3.321353 10.945046 6.144380 36 H 6.957236 8.965067 3.350487 7.704957 8.263754 37 H 6.952133 9.151467 4.067919 5.637019 8.172947 38 H 8.139191 10.377366 5.836366 3.485727 9.203265 39 H 6.652251 8.716529 4.893914 3.488759 7.522205 40 H 5.146889 7.227948 2.520389 5.649502 6.236784 41 H 4.117549 4.374757 4.992364 10.825831 4.447751 42 H 7.020236 6.016816 8.302770 15.001205 6.959642 43 H 6.640601 5.952167 7.431856 14.707597 6.870601 44 H 3.261989 3.974658 4.036354 10.907621 4.128459 45 H 2.514256 4.194641 2.729291 9.137456 3.750337 46 H 5.575810 6.859403 2.970272 9.616371 6.573426 47 H 6.619097 7.851089 3.465958 10.531801 7.694373 48 H 6.029977 6.829789 4.171004 11.311872 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548380 1.560127 0.000000 15 C 5.825263 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956437 2.519246 1.506546 2.483373 17 C 7.214449 4.761967 4.812051 3.914128 4.678573 18 C 6.674034 4.354086 4.270814 3.670321 4.345707 19 C 10.400527 8.933187 8.942122 8.924768 9.257266 20 C 7.397387 5.332082 5.290032 4.937466 5.477208 21 C 8.384918 6.363236 6.525754 6.143770 6.767196 22 C 9.270143 7.443633 7.596302 7.343458 7.881415 23 C 9.271444 7.635740 7.632746 7.538684 7.920470 24 C 8.389211 6.804452 6.612799 6.601528 6.860762 25 C 7.406404 5.607248 5.355518 5.238501 5.550036 26 C 3.204742 2.505951 1.524018 2.531182 3.008096 27 C 3.581221 3.566357 2.536460 3.624468 3.678048 28 C 4.212669 4.696451 3.806789 4.770070 4.688069 29 C 4.522287 5.052051 4.347541 5.121792 5.142010 30 C 4.224757 4.366845 3.843046 4.414747 4.684288 31 C 3.570042 3.090481 2.553974 3.112022 3.646446 32 H 3.131142 4.457894 5.180794 6.613882 7.562437 33 H 1.081539 2.859105 3.531501 4.813193 5.838046 34 H 4.318461 2.635009 1.931291 2.521938 3.087153 35 H 4.885359 2.765290 2.165576 1.093144 2.160361 36 H 8.138178 5.719080 5.870125 4.950114 5.679531 37 H 8.620128 6.508249 6.806803 6.303675 7.044455 38 H 10.108602 8.302758 8.556050 8.275101 8.863063 39 H 8.644043 7.270326 6.963195 7.082450 7.203596 40 H 6.853536 5.127561 4.644049 4.613836 4.771932 41 H 3.884472 3.816379 2.738217 3.875898 3.821546 42 H 5.345795 6.096885 5.430437 6.173878 6.111710 43 H 4.883273 5.043548 4.687996 5.084985 5.401488 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186621 46 H 5.991925 4.195689 2.767958 2.164035 1.091870 47 H 6.786332 4.711889 3.502371 2.170383 1.092123 48 H 5.787559 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938569 3.764853 2.455697 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861144 6.236680 5.761374 10.327936 6.781750 27 C 4.888406 7.255703 6.591164 10.609836 7.425905 28 C 6.138534 8.540378 7.941087 11.958266 8.807420 29 C 6.574913 8.973687 8.563275 12.979135 9.578881 30 C 5.853505 8.176271 7.947070 12.757366 9.094504 31 C 4.505099 6.810729 6.585068 11.495756 7.753089 32 H 6.788915 8.019752 7.120550 8.983512 7.223191 33 H 5.690459 7.598437 7.197689 11.301060 8.072319 34 H 2.504681 4.260981 3.244873 7.134563 3.842408 35 H 2.120530 4.257471 4.328010 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817790 2.736318 2.724473 4.588994 2.160331 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878845 4.636388 2.673430 3.405574 40 H 3.774800 4.025592 2.684692 4.598869 2.150006 41 H 4.927424 7.185818 6.345010 9.879730 6.994634 42 H 7.640291 10.040517 9.641591 14.004922 10.652592 43 H 6.486260 8.714649 8.629118 13.629442 9.850483 44 H 3.346437 5.072529 4.942842 9.818266 6.063566 45 H 2.568042 3.920089 3.501860 8.053062 4.426054 46 H 2.756479 4.792961 4.176451 8.557141 5.071380 47 H 2.695913 4.495580 4.397023 9.427586 5.582283 48 H 3.437557 5.712128 5.400462 10.232170 6.522794 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090374 9.055533 7.963843 6.748000 27 C 8.745398 9.665195 9.434397 8.229446 7.135678 28 C 10.127238 11.051313 10.803431 9.580459 8.506772 29 C 10.857425 11.880527 11.761687 10.597291 9.443598 30 C 10.304821 11.424993 11.467216 10.398937 9.160059 31 C 8.941149 10.082205 10.179492 9.159749 7.891883 32 H 8.018125 8.471290 8.183295 7.399758 6.885521 33 H 9.083751 10.056191 10.119611 9.224220 8.159530 34 H 5.164898 6.049795 5.881159 4.765444 3.585589 35 H 6.797234 8.069106 8.395336 7.546510 6.170296 36 H 2.925417 4.245398 5.260435 5.277686 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335564 9.140747 8.776173 7.516137 6.523523 42 H 11.936919 12.950531 12.805818 11.622189 10.488548 43 H 11.010289 12.182486 12.310680 11.291794 10.020976 44 H 7.008328 8.169273 8.490672 7.734544 6.499944 45 H 5.359757 6.452239 6.740496 6.028867 4.845847 46 H 6.428530 7.414033 7.283356 6.127340 4.895860 47 H 6.782572 7.935639 8.076628 7.110012 5.797883 48 H 7.827476 8.928371 8.918376 7.807337 6.525316 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476041 6.264515 7.038960 7.092963 33 H 3.034795 3.512288 3.880243 3.869224 3.431280 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741190 4.020844 4.968498 5.019569 4.063752 36 H 7.287573 8.329529 9.607629 10.007324 9.163337 37 H 8.326103 9.169407 10.532888 11.146671 10.470425 38 H 10.063555 10.683266 12.069435 12.867069 12.364921 39 H 8.202698 8.286510 9.589977 10.701474 10.643132 40 H 5.939799 6.211910 7.563699 8.552714 8.362272 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349253 3.698029 4.806170 5.522575 5.295063 47 H 4.008993 4.733384 5.660672 5.994464 5.439582 48 H 2.668673 3.179044 3.942080 4.286195 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978156 4.163943 0.000000 34 H 4.435483 4.928652 4.897666 0.000000 35 H 2.794233 7.125439 4.732067 3.525411 0.000000 36 H 7.802117 8.839805 8.525020 5.301004 5.200430 37 H 9.088649 8.481691 9.249765 5.693074 6.803287 38 H 11.008786 9.237520 10.896750 7.073185 8.938345 39 H 9.476066 7.437622 9.508758 5.044927 8.090181 40 H 7.150038 6.496135 7.571670 2.796127 5.628841 41 H 3.371672 5.128921 4.093402 3.183355 4.515382 42 H 3.388311 7.799579 4.631037 6.936516 6.026700 43 H 2.134222 7.888155 3.953955 6.557564 4.531529 44 H 2.794354 5.163903 2.704165 3.625320 2.586075 45 H 4.097226 4.597397 3.802839 2.518766 3.093424 46 H 4.291471 7.307739 6.166832 2.638694 3.062680 47 H 4.444624 8.538647 6.761854 3.911804 2.516201 48 H 3.115905 7.775870 5.644769 3.736515 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291962 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480373 0.000000 41 H 8.262567 8.872401 10.181833 7.468409 5.552265 42 H 11.069557 12.229782 13.941315 11.687609 9.578415 43 H 9.649582 11.089922 13.089015 11.590451 9.267722 44 H 5.959280 7.005677 8.971319 8.264014 6.072772 45 H 4.826602 5.466963 7.273220 6.602191 4.538055 46 H 5.805944 6.864291 8.441825 6.355356 4.009994 47 H 5.389067 6.971813 8.869947 7.526377 5.130842 48 H 6.710914 8.106939 9.920512 8.073280 5.681878 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500022 0.000000 45 H 4.551777 7.167041 6.063528 1.778651 0.000000 46 H 3.526548 6.486305 6.131793 4.755637 4.373536 47 H 4.898589 6.915769 6.024329 4.920832 4.846716 48 H 3.518227 5.189466 4.628743 4.444699 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458729137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000002 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2831 2383. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000003586 -0.000001712 2 9 -0.000001046 -0.000001524 -0.000000393 3 9 0.000001620 0.000003759 0.000001235 4 8 0.000000644 0.000001099 0.000000275 5 7 -0.000002084 0.000001131 0.000001253 6 7 -0.000002658 0.000001580 0.000001723 7 7 -0.000003561 0.000002933 0.000002260 8 7 0.000000601 -0.000001018 -0.000000538 9 7 0.000001162 0.000001293 0.000000234 10 6 -0.000003458 0.000002551 0.000002326 11 6 -0.000003125 0.000001427 0.000001676 12 6 -0.000001744 -0.000000281 0.000000437 13 6 -0.000000005 0.000000060 -0.000000041 14 6 0.000000735 -0.000001309 -0.000000918 15 6 0.000002392 -0.000000985 -0.000001244 16 6 0.000000642 -0.000002089 -0.000001038 17 6 0.000000117 -0.000003536 -0.000001670 18 6 0.000000499 -0.000001896 -0.000001078 19 6 0.000001140 0.000000675 0.000000025 20 6 0.000000562 -0.000001251 -0.000000803 21 6 -0.000000033 -0.000001967 -0.000000991 22 6 0.000000013 -0.000001273 -0.000000646 23 6 0.000000887 0.000000051 -0.000000258 24 6 0.000001489 0.000000799 -0.000000221 25 6 0.000001259 0.000000142 -0.000000346 26 6 0.000000156 0.000000622 0.000000223 27 6 0.000000780 0.000001946 0.000000707 28 6 0.000000887 0.000002439 0.000000945 29 6 0.000000432 0.000001675 0.000000614 30 6 -0.000000298 0.000000303 0.000000271 31 6 -0.000000355 -0.000000246 0.000000027 32 1 -0.000003442 0.000003598 0.000002798 33 1 -0.000002991 0.000001111 0.000001518 34 1 0.000000646 0.000000694 0.000000164 35 1 0.000000198 -0.000002093 -0.000001046 36 1 -0.000000195 -0.000004214 -0.000001936 37 1 -0.000000651 -0.000003032 -0.000001185 38 1 -0.000000359 -0.000001857 -0.000000734 39 1 0.000002096 0.000001822 0.000000189 40 1 0.000001817 0.000000638 -0.000000239 41 1 0.000001220 0.000002621 0.000000819 42 1 0.000000504 0.000002094 0.000000813 43 1 -0.000000712 -0.000000382 0.000000036 44 1 -0.000002267 -0.000001099 0.000000222 45 1 -0.000001828 -0.000000715 0.000000227 46 1 0.000002890 -0.000000146 -0.000000996 47 1 0.000002934 -0.000001929 -0.000001851 48 1 0.000002585 -0.000000632 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000076 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 38 73 75 Trust test= 0.00D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00105 0.00133 0.00390 0.00435 Eigenvalues --- 0.00655 0.00878 0.00988 0.01306 0.01596 Eigenvalues --- 0.01712 0.01814 0.01895 0.02038 0.02100 Eigenvalues --- 0.02146 0.02153 0.02168 0.02185 0.02196 Eigenvalues --- 0.02202 0.02212 0.02226 0.02230 0.02235 Eigenvalues --- 0.02253 0.02265 0.02271 0.02293 0.02391 Eigenvalues --- 0.02492 0.02643 0.03429 0.03634 0.04380 Eigenvalues --- 0.04638 0.04917 0.05456 0.05553 0.05666 Eigenvalues --- 0.05857 0.06088 0.06271 0.06964 0.07402 Eigenvalues --- 0.07737 0.08171 0.08645 0.09512 0.12579 Eigenvalues --- 0.13435 0.15001 0.15764 0.15822 0.15964 Eigenvalues --- 0.15990 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16021 0.16059 0.16144 0.16915 0.17148 Eigenvalues --- 0.18546 0.19349 0.20815 0.21741 0.22050 Eigenvalues --- 0.22381 0.22854 0.23060 0.23784 0.23929 Eigenvalues --- 0.24347 0.24540 0.24632 0.24864 0.24965 Eigenvalues --- 0.25017 0.25569 0.25850 0.26099 0.27326 Eigenvalues --- 0.27939 0.29322 0.29442 0.30181 0.30696 Eigenvalues --- 0.32826 0.33372 0.34291 0.34544 0.34649 Eigenvalues --- 0.34757 0.34871 0.35076 0.35356 0.35436 Eigenvalues --- 0.35487 0.35501 0.35542 0.35585 0.35591 Eigenvalues --- 0.35672 0.35863 0.36022 0.36206 0.37730 Eigenvalues --- 0.38295 0.39037 0.40520 0.42507 0.42566 Eigenvalues --- 0.43361 0.43784 0.45836 0.46055 0.46309 Eigenvalues --- 0.46708 0.47061 0.47350 0.47473 0.47958 Eigenvalues --- 0.48042 0.48869 0.50214 0.52078 0.52420 Eigenvalues --- 0.53205 0.53769 0.54586 0.56526 0.60079 Eigenvalues --- 0.64909 0.66741 1.29619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.11660123D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31417 0.68583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 0.00000 -0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92784 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A36 1.90037 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.522158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962876 7.941661 6.658589 2 9 0 -2.021698 10.798225 2.891794 3 9 0 2.340153 9.548776 -0.065742 4 8 0 1.107780 8.410801 4.429549 5 7 0 1.137134 11.162245 5.060778 6 7 0 2.176255 10.890415 5.875289 7 7 0 2.718770 12.534256 4.423040 8 7 0 -0.480997 7.355510 6.489423 9 7 0 3.709333 4.232362 12.048035 10 6 0 3.097587 11.737404 5.457404 11 6 0 1.479999 12.138090 4.199611 12 6 0 -0.086308 10.389858 5.134538 13 6 0 -0.045581 9.171304 4.177166 14 6 0 -1.328656 8.303231 4.362004 15 6 0 -1.298332 7.074214 3.443593 16 6 0 -1.460456 7.856821 5.794844 17 6 0 -2.194799 7.253640 8.031956 18 6 0 -0.875206 7.013562 7.768236 19 6 0 2.936697 4.705292 11.327145 20 6 0 0.108120 6.427768 8.697546 21 6 0 -0.141875 6.379962 10.075016 22 6 0 0.780133 5.813314 10.940736 23 6 0 1.975531 5.291987 10.432143 24 6 0 2.241578 5.342726 9.059780 25 6 0 1.310159 5.908447 8.201748 26 6 0 0.055291 9.666601 2.739413 27 6 0 1.169643 9.361775 1.958929 28 6 0 1.256981 9.855278 0.666163 29 6 0 0.273912 10.652407 0.102198 30 6 0 -0.842611 10.962918 0.872040 31 6 0 -0.929584 10.468187 2.162367 32 1 0 4.074038 11.786684 5.917609 33 1 0 0.802451 12.521157 3.448668 34 1 0 0.991283 7.990999 5.300413 35 1 0 -2.195761 8.921223 4.114661 36 1 0 -2.751497 7.047817 8.933991 37 1 0 -1.055138 6.803910 10.478664 38 1 0 0.585966 5.779343 12.006708 39 1 0 3.170545 4.938158 8.674161 40 1 0 1.505557 5.945728 7.136350 41 1 0 1.963368 8.748348 2.365244 42 1 0 0.385675 11.017560 -0.911545 43 1 0 -1.644744 11.582306 0.488393 44 1 0 -0.932464 11.037356 4.898141 45 1 0 -0.174701 10.048366 6.167509 46 1 0 -0.408005 6.477753 3.652721 47 1 0 -2.184034 6.456670 3.607615 48 1 0 -1.277970 7.380597 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820220 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664649 4.225886 4.798059 0.000000 5 N 5.453004 3.849054 5.507426 2.823076 0.000000 6 N 5.976569 5.150976 6.092841 3.062726 1.347996 7 N 7.640073 5.275467 5.404222 4.426987 2.188766 8 N 2.555761 5.212388 7.465889 2.807300 4.376141 9 N 9.344699 12.640887 13.299719 9.070213 10.171590 10 C 7.251188 5.802714 5.989068 4.010250 2.081225 11 C 6.587544 3.970832 5.063363 3.752880 1.345897 12 C 4.073211 2.990385 5.799832 2.416510 1.448735 13 C 4.022449 2.864279 4.882262 1.404387 2.478595 14 C 2.841780 2.977720 5.883577 2.439744 3.839579 15 C 3.722818 3.833536 5.628273 2.923687 5.025811 16 C 1.735085 4.170677 7.187058 2.960871 4.267570 17 C 1.717396 6.246224 9.560656 5.022289 5.933538 18 C 2.539892 6.278360 8.839516 4.126904 5.347094 19 C 8.189900 11.526693 12.394074 8.040682 9.175948 20 C 3.985001 7.572567 9.566497 4.811189 6.058071 21 C 4.697757 8.640223 10.910399 6.128396 7.046181 22 C 6.072624 9.873452 11.727314 7.017824 7.956910 23 C 6.756356 10.156444 11.333966 6.819907 8.000900 24 C 6.293371 9.272650 10.048668 5.669005 7.146931 25 C 4.977361 7.950271 9.091989 4.531249 6.123563 26 C 5.238769 2.370164 3.619858 2.354002 2.965817 27 C 6.417262 3.621917 2.346136 2.648045 3.586672 28 C 7.574846 4.073366 1.342718 4.033837 4.586410 29 C 7.798154 3.615651 2.348522 4.944299 5.058913 30 C 6.863503 2.344520 3.606829 4.793036 4.637310 31 C 5.543792 1.354142 4.062138 3.677472 3.626820 32 H 8.053038 6.876816 6.619296 4.733878 3.122417 33 H 6.741889 3.354761 4.852902 4.236789 2.134843 34 H 4.181203 4.770746 5.748194 0.973760 3.183629 35 H 2.831887 2.246962 6.200331 3.357539 4.126198 36 H 2.453791 7.148868 10.638369 6.086193 6.859428 37 H 4.418926 8.628405 11.412571 6.622092 7.290722 38 H 6.772908 10.727104 12.768315 8.038048 8.804850 39 H 7.120562 9.733218 9.916312 5.859264 7.478673 40 H 4.917204 7.348776 8.096211 3.682606 5.626348 41 H 6.584181 4.512206 2.586957 2.259939 3.711531 42 H 8.830679 4.506544 2.587024 5.986979 6.021151 43 H 7.284442 2.556015 4.507961 5.759127 5.368612 44 H 4.099400 2.295439 6.129113 3.358714 2.079732 45 H 3.528922 3.834579 6.739993 2.710513 2.046092 46 H 4.207807 4.674344 5.550722 2.576381 5.129770 47 H 3.481413 4.403164 6.597192 3.915385 5.940057 48 H 4.618344 3.532675 4.883511 3.300178 5.219024 6 7 8 9 10 6 N 0.000000 7 N 2.259550 0.000000 8 N 4.464718 6.428675 0.000000 9 N 9.207757 11.315618 7.629619 0.000000 10 C 1.319421 1.359553 5.750854 10.006813 0.000000 11 C 2.202127 1.319629 5.653479 11.360820 2.087866 12 C 2.432789 3.601824 3.346455 10.005902 3.472364 13 C 3.282609 4.360222 2.972075 10.022131 4.254807 14 C 4.611719 5.855506 2.478430 10.051287 5.708333 15 C 5.705198 6.848977 3.166109 10.353224 6.717505 16 C 4.736542 6.420761 1.301190 8.886272 5.995711 17 C 6.081403 8.065503 2.308008 7.753437 7.398771 18 C 5.284378 7.388170 1.381192 6.860740 6.590729 19 C 8.279900 10.440634 6.489055 1.157718 9.161351 20 C 5.670761 7.897854 2.466489 5.386494 6.901280 21 C 6.584498 8.831956 3.731376 4.830817 7.779372 22 C 7.306494 9.560844 4.876782 3.507952 8.398355 23 C 7.221330 9.439925 5.083079 2.596147 8.218907 24 C 6.397038 8.570016 4.250935 3.509542 7.389301 25 C 5.566196 7.756556 2.869544 4.833138 6.686035 26 C 3.978684 4.260536 4.437491 11.381275 4.575070 27 C 4.322948 4.305378 5.222556 11.599611 4.647570 28 C 5.389950 4.840235 6.571131 12.929742 5.466828 29 C 6.083102 5.309272 7.227452 13.990072 6.150495 30 C 5.843912 5.268979 6.685743 13.817505 6.095125 31 C 4.859043 4.763378 5.349150 12.575034 5.355958 32 H 2.099207 2.151593 6.380487 9.735652 1.080589 33 H 3.230348 2.149849 6.130036 12.292404 3.149117 34 H 3.184533 4.939147 1.996297 8.188135 4.300780 35 H 5.108038 6.107513 3.321351 10.945044 6.144377 36 H 6.957296 8.965128 3.350486 7.704958 8.263818 37 H 6.952157 9.151493 4.067916 5.637018 8.172976 38 H 8.139188 10.377366 5.836364 3.485724 9.203267 39 H 6.652192 8.716469 4.893917 3.488764 7.522140 40 H 5.146848 7.227908 2.520396 5.649505 6.236741 41 H 4.117545 4.374729 4.992372 10.825847 4.447736 42 H 7.020218 6.016768 8.302775 15.001211 6.959609 43 H 6.640587 5.952135 7.431856 14.707588 6.870577 44 H 3.261985 3.974662 4.036334 10.907576 4.128457 45 H 2.514246 4.194639 2.729271 9.137407 3.750329 46 H 5.575822 6.859398 2.970297 9.616421 6.573430 47 H 6.619105 7.851080 3.465987 10.531857 7.694374 48 H 6.029977 6.829770 4.171021 11.311911 6.892284 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336124 1.550192 0.000000 14 C 4.756160 2.548382 1.560127 0.000000 15 C 5.825249 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956444 2.519249 1.506547 2.483372 17 C 7.214490 4.761998 4.812066 3.914127 4.678560 18 C 6.674044 4.354089 4.270820 3.670324 4.345717 19 C 10.400491 8.933153 8.942116 8.924774 9.257303 20 C 7.397382 5.332071 5.290032 4.937470 5.477227 21 C 8.384921 6.363228 6.525756 6.143770 6.767211 22 C 9.270133 7.443615 7.596300 7.343459 7.881437 23 C 9.271415 7.635711 7.632741 7.538689 7.920501 24 C 8.389173 6.804419 6.612792 6.601534 6.860799 25 C 7.406376 5.607222 5.355513 5.238508 5.550069 26 C 3.204720 2.505948 1.524017 2.531183 3.008095 27 C 3.581188 3.566352 2.536459 3.624470 3.678051 28 C 4.212626 4.696443 3.806787 4.770074 4.688076 29 C 4.522244 5.052043 4.347540 5.121796 5.142016 30 C 4.224722 4.366839 3.843045 4.414750 4.684291 31 C 3.570018 3.090477 2.553974 3.112024 3.646446 32 H 3.131140 4.457892 5.180793 6.613883 7.562439 33 H 1.081539 2.859106 3.531485 4.813180 5.838022 34 H 4.318445 2.635003 1.931292 2.521947 3.087169 35 H 4.885352 2.765290 2.165577 1.093144 2.160360 36 H 8.138231 5.719118 5.870142 4.950112 5.679513 37 H 8.620145 6.508251 6.806807 6.303673 7.044461 38 H 10.108597 8.302742 8.556049 8.275101 8.863082 39 H 8.643990 7.270285 6.963185 7.082458 7.203640 40 H 6.853499 5.127531 4.644043 4.613846 4.771973 41 H 3.884443 3.816375 2.738216 3.875900 3.821551 42 H 5.345750 6.096877 5.430435 6.173883 6.111717 43 H 4.883242 5.043543 4.687996 5.084989 5.401491 44 H 2.742178 1.091383 2.188268 2.814222 4.237459 45 H 3.313247 1.091540 2.178847 2.763505 4.186627 46 H 5.991917 4.195692 2.767961 2.164035 1.091870 47 H 6.786319 4.711891 3.502371 2.170383 1.092123 48 H 5.787536 4.240163 2.810758 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737794 6.609433 5.703030 0.000000 20 C 3.595595 2.535451 1.474347 4.228778 0.000000 21 C 4.715892 3.025211 2.502090 3.721553 1.400788 22 C 5.972970 4.402927 3.774321 2.455156 2.420963 23 C 6.315768 5.196214 4.264613 1.438430 2.790350 24 C 5.539453 4.938568 3.764853 2.455699 2.420779 25 C 4.155196 3.758072 2.486972 3.723079 1.400146 26 C 3.861146 6.236689 5.761380 10.327934 6.781753 27 C 4.888410 7.255712 6.591173 10.609844 7.425913 28 C 6.138538 8.540387 7.941096 11.958275 8.807429 29 C 6.574918 8.973695 8.563282 12.979138 9.578886 30 C 5.853509 8.176280 7.947074 12.757361 9.094505 31 C 4.505102 6.810738 6.585070 11.495749 7.753088 32 H 6.788926 8.019805 7.120570 8.983470 7.223194 33 H 5.690459 7.598472 7.197694 11.301025 8.072311 34 H 2.504694 4.261003 3.244891 7.134564 3.842419 35 H 2.120528 4.257468 4.328008 9.804904 5.703334 36 H 3.489344 1.079789 2.209214 6.600770 2.935605 37 H 4.817787 2.736323 2.724472 4.588994 2.160332 38 H 6.862290 5.069997 4.650051 2.672326 3.405782 39 H 6.185081 5.878843 4.636388 2.673432 3.405574 40 H 3.774805 4.025591 2.684694 4.598870 2.150006 41 H 4.927428 7.185828 6.345022 9.879744 6.994647 42 H 7.640296 10.040526 9.641598 14.004927 10.652599 43 H 6.486264 8.714658 8.629121 13.629434 9.850482 44 H 3.346439 5.072553 4.942837 9.818225 6.063546 45 H 2.568057 3.920134 3.501866 8.053016 4.426037 46 H 2.756478 4.792946 4.176462 8.557186 5.071404 47 H 2.695914 4.495561 4.397036 9.427637 5.582311 48 H 3.437557 5.712116 5.400470 10.232206 6.522812 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040642 9.090375 9.055532 7.963842 6.748000 27 C 8.745407 9.665203 9.434404 8.229452 7.135685 28 C 10.127246 11.051321 10.803439 9.580467 8.506781 29 C 10.857428 11.880530 11.761691 10.597297 9.443604 30 C 10.304818 11.424988 11.467212 10.398936 9.160060 31 C 8.941145 10.082199 10.179486 9.159744 7.891881 32 H 8.018141 8.471290 8.183266 7.399712 6.885491 33 H 9.083750 10.056179 10.119582 9.224182 8.159502 34 H 5.164912 6.049805 5.881162 4.765441 3.585589 35 H 6.797227 8.069099 8.395333 7.546511 6.170298 36 H 2.925422 4.245402 5.260437 5.277684 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335579 9.140762 8.776186 7.516147 6.523534 42 H 11.936923 12.950535 12.805823 11.622196 10.488556 43 H 11.010283 12.182478 12.310673 11.291791 10.020977 44 H 7.008308 8.169245 8.490635 7.734506 6.499914 45 H 5.359745 6.452214 6.740455 6.028820 4.845808 46 H 6.428550 7.414062 7.283396 6.127387 4.895900 47 H 6.782593 7.935670 8.076673 7.110064 5.797929 48 H 7.827489 8.928391 8.918406 7.807372 6.525346 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544908 5.476024 6.264489 7.038931 7.092940 33 H 3.034762 3.512243 3.880186 3.869166 3.431232 34 H 3.200381 3.616124 5.002239 5.883804 5.639677 35 H 2.741191 4.020847 4.968503 5.019575 4.063757 36 H 7.287585 8.329540 9.607638 10.007334 9.163347 37 H 8.326106 9.169417 10.532896 11.146674 10.470422 38 H 10.063556 10.683275 12.069444 12.867070 12.364915 39 H 8.202695 8.286515 9.589985 10.701479 10.643131 40 H 5.939800 6.211916 7.563708 8.552723 8.362276 41 H 2.150337 1.082305 2.147359 3.406036 3.873951 42 H 3.906884 3.405269 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983138 4.909237 4.960302 4.027791 45 H 3.456947 4.471109 5.687864 6.111802 5.415211 46 H 3.349257 3.698038 4.806181 5.522586 5.295070 47 H 4.008991 4.733387 5.660676 5.994469 5.439582 48 H 2.668669 3.179044 3.942085 4.286201 3.917010 31 32 33 34 35 31 C 0.000000 32 H 6.393474 0.000000 33 H 2.978120 4.163941 0.000000 34 H 4.435484 4.928643 4.897647 0.000000 35 H 2.794235 7.125438 4.732055 3.525419 0.000000 36 H 7.802127 8.839873 8.525068 5.301027 5.200427 37 H 9.088645 8.481728 9.249778 5.693092 6.803276 38 H 11.008778 9.237528 10.896742 7.073196 8.938335 39 H 9.476061 7.437552 9.508708 5.044918 8.090185 40 H 7.150038 6.496091 7.571633 2.796118 5.628848 41 H 3.371673 5.128908 4.093363 3.183354 4.515385 42 H 3.388312 7.799546 4.630979 6.936516 6.026706 43 H 2.134223 7.888132 3.953913 6.557565 4.531534 44 H 2.794354 5.163901 2.704176 3.625316 2.586073 45 H 4.097226 4.597388 3.802844 2.518756 3.093433 46 H 4.291475 7.307747 6.166812 2.638714 3.062679 47 H 4.444621 8.538652 6.761831 3.911824 2.516198 48 H 3.115904 7.775864 5.644735 3.736525 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307192 0.000000 38 H 4.710550 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750644 4.297057 4.959206 2.480372 0.000000 41 H 8.262578 8.872418 10.181849 7.468417 5.552272 42 H 11.069566 12.229785 13.941317 11.687617 9.578425 43 H 9.649592 11.089915 13.089005 11.590449 9.267726 44 H 5.959312 7.005665 8.971291 8.263971 6.072742 45 H 4.826655 5.466966 7.273199 6.602135 4.538012 46 H 5.805923 6.864303 8.441852 6.355410 4.010043 47 H 5.389040 6.971821 8.869974 7.526438 5.130897 48 H 6.710898 8.106944 9.920530 8.073322 5.681915 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476713 5.957376 4.500021 0.000000 45 H 4.551769 7.167034 6.063528 1.778652 0.000000 46 H 3.526558 6.486316 6.131799 4.755639 4.373542 47 H 4.898594 6.915774 6.024328 4.920829 4.846726 48 H 3.518227 5.189473 4.628746 4.444697 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363031 0.0722635 0.0650260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461895361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000045 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3493 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2428 96. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000167 -0.000004181 -0.000001686 2 9 -0.000001293 -0.000001406 -0.000000232 3 9 0.000001402 0.000003809 0.000001463 4 8 0.000000322 0.000000954 0.000000844 5 7 -0.000004220 0.000000085 0.000001256 6 7 -0.000001993 0.000002348 0.000000889 7 7 -0.000003139 0.000002000 0.000003089 8 7 0.000001273 -0.000001399 -0.000001485 9 7 0.000001412 0.000000969 0.000000228 10 6 -0.000001894 0.000003570 0.000002606 11 6 -0.000003253 0.000001718 0.000001703 12 6 -0.000001260 -0.000000158 0.000000186 13 6 -0.000000264 -0.000000423 0.000000652 14 6 0.000001139 -0.000000962 -0.000000794 15 6 0.000002192 -0.000001236 -0.000001292 16 6 0.000000294 -0.000001490 -0.000000825 17 6 -0.000000191 -0.000002684 -0.000001116 18 6 0.000000030 -0.000002027 -0.000001594 19 6 0.000000170 0.000001433 -0.000000475 20 6 0.000000396 -0.000001181 -0.000000654 21 6 -0.000000077 -0.000001998 -0.000000447 22 6 0.000000472 -0.000001449 -0.000000644 23 6 0.000001180 -0.000000240 0.000000066 24 6 0.000001357 0.000000737 0.000000035 25 6 0.000001985 -0.000000110 -0.000000534 26 6 0.000000334 0.000000617 -0.000000019 27 6 0.000000762 0.000002020 0.000000646 28 6 0.000001132 0.000002498 0.000000351 29 6 0.000000223 0.000001597 0.000000913 30 6 -0.000000249 0.000000273 -0.000000010 31 6 -0.000000251 -0.000000421 -0.000000294 32 1 -0.000003537 0.000003540 0.000002890 33 1 -0.000003225 0.000001211 0.000001453 34 1 0.000000372 0.000000959 -0.000000199 35 1 0.000000413 -0.000002167 -0.000001119 36 1 -0.000000103 -0.000004168 -0.000001841 37 1 -0.000000665 -0.000002912 -0.000001272 38 1 -0.000000367 -0.000001819 -0.000000913 39 1 0.000001995 0.000001807 0.000000193 40 1 0.000001687 0.000000640 -0.000000334 41 1 0.000001217 0.000002647 0.000000905 42 1 0.000000576 0.000002079 0.000000807 43 1 -0.000000758 -0.000000396 0.000000112 44 1 -0.000002238 -0.000001201 0.000000225 45 1 -0.000002170 -0.000000813 0.000000244 46 1 0.000002980 -0.000000156 -0.000001001 47 1 0.000003061 -0.000001885 -0.000001835 48 1 0.000002602 -0.000000629 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004220 RMS 0.000001616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001200 RMS 0.000000276 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 30 32 33 38 43 53 54 57 58 62 68 71 73 75 76 DE= 2.46D-11 DEPred=-3.52D-11 R=-6.97D-01 Trust test=-6.97D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00060 0.00260 0.00318 0.00429 0.00666 Eigenvalues --- 0.00774 0.00954 0.01035 0.01329 0.01622 Eigenvalues --- 0.01722 0.01835 0.01964 0.02082 0.02101 Eigenvalues --- 0.02131 0.02154 0.02162 0.02190 0.02199 Eigenvalues --- 0.02206 0.02213 0.02228 0.02233 0.02243 Eigenvalues --- 0.02263 0.02267 0.02279 0.02304 0.02405 Eigenvalues --- 0.02493 0.02812 0.03470 0.04024 0.04565 Eigenvalues --- 0.04918 0.05269 0.05385 0.05429 0.05663 Eigenvalues --- 0.05933 0.06019 0.06446 0.07023 0.07248 Eigenvalues --- 0.07962 0.08353 0.08648 0.09437 0.12541 Eigenvalues --- 0.12821 0.15339 0.15786 0.15861 0.15931 Eigenvalues --- 0.15984 0.16000 0.16002 0.16006 0.16011 Eigenvalues --- 0.16022 0.16062 0.16104 0.16728 0.17250 Eigenvalues --- 0.18840 0.19692 0.20973 0.21956 0.22026 Eigenvalues --- 0.22816 0.22932 0.23166 0.23874 0.24050 Eigenvalues --- 0.24442 0.24616 0.24719 0.24946 0.24993 Eigenvalues --- 0.25234 0.25817 0.25861 0.26277 0.27508 Eigenvalues --- 0.27953 0.29373 0.29690 0.30352 0.30726 Eigenvalues --- 0.32839 0.33245 0.33923 0.34524 0.34543 Eigenvalues --- 0.34668 0.34758 0.35042 0.35382 0.35472 Eigenvalues --- 0.35490 0.35506 0.35534 0.35556 0.35584 Eigenvalues --- 0.35725 0.35877 0.36047 0.36170 0.37058 Eigenvalues --- 0.38480 0.39349 0.40359 0.42557 0.42605 Eigenvalues --- 0.43236 0.43698 0.45835 0.46104 0.46438 Eigenvalues --- 0.46587 0.46933 0.47283 0.47562 0.47961 Eigenvalues --- 0.48194 0.48617 0.50190 0.50900 0.51537 Eigenvalues --- 0.52896 0.53660 0.54231 0.56327 0.59937 Eigenvalues --- 0.64659 0.66050 1.29195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-7.10920100D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.02142886D-04 Quartic linear search produced a step of -0.54110. Iteration 1 RMS(Cart)= 0.00005292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54735 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49335 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00001 -0.00001 2.94820 R22 2.87998 0.00000 0.00000 0.00001 0.00001 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89991 R24 2.84696 -0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 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A21 1.91374 0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 -0.00000 0.00000 0.00000 1.93138 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 -0.00001 -0.00001 1.92047 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90594 A26 1.92520 -0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92784 -0.00000 -0.00000 0.00001 0.00001 1.92784 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 0.00000 0.00000 -0.00001 -0.00001 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00001 -0.00001 1.91663 A34 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00001 0.00001 1.92846 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00280 D83 0.00857 0.00000 0.00000 0.00000 0.00000 0.00858 D84 -3.14037 -0.00000 -0.00000 0.00000 0.00000 -3.14037 D85 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 -0.00000 -0.00000 0.00000 0.00000 -3.11558 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13943 D90 0.00152 0.00000 0.00000 0.00000 0.00000 0.00153 D91 0.00729 0.00000 0.00000 0.00000 0.00000 0.00730 D92 -3.13061 -0.00000 -0.00000 0.00000 0.00000 -3.13061 D93 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D94 0.00195 -0.00000 -0.00000 0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D96 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 0.00000 -0.00000 0.00000 0.00401 D101 -3.10954 -0.00000 -0.00000 0.00000 0.00000 -3.10954 D102 0.02514 -0.00000 -0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00001 -0.02118 D106 3.10763 0.00000 0.00000 -0.00001 -0.00000 3.10763 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 -0.00000 -0.00001 -0.00001 -0.00147 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 0.00000 0.00623 D112 -3.13323 -0.00000 -0.00000 0.00001 0.00001 -3.13322 D113 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 -0.00001 -0.00001 -0.00143 D116 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 D118 3.14049 -0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00147 D123 -0.01008 0.00000 0.00000 -0.00001 -0.00001 -0.01008 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.367990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962895 7.941600 6.658583 2 9 0 -2.021673 10.798230 2.891790 3 9 0 2.340181 9.548741 -0.065722 4 8 0 1.107779 8.410784 4.429575 5 7 0 1.137127 11.162266 5.060774 6 7 0 2.176289 10.890445 5.875240 7 7 0 2.718701 12.534345 4.423029 8 7 0 -0.480998 7.355517 6.489429 9 7 0 3.709331 4.232343 12.048019 10 6 0 3.097585 11.737473 5.457351 11 6 0 1.479935 12.138147 4.199625 12 6 0 -0.086294 10.389852 5.134557 13 6 0 -0.045571 9.171298 4.177183 14 6 0 -1.328656 8.303247 4.362014 15 6 0 -1.298358 7.074239 3.443586 16 6 0 -1.460464 7.856811 5.794847 17 6 0 -2.194814 7.253576 8.031946 18 6 0 -0.875212 7.013542 7.768232 19 6 0 2.936694 4.705288 11.327140 20 6 0 0.108119 6.427758 8.697541 21 6 0 -0.141846 6.380020 10.075019 22 6 0 0.780162 5.813376 10.940740 23 6 0 1.975530 5.291984 10.432138 24 6 0 2.241546 5.342659 9.059766 25 6 0 1.310129 5.908377 8.201733 26 6 0 0.055311 9.666591 2.739425 27 6 0 1.169663 9.361753 1.958946 28 6 0 1.257010 9.855253 0.666177 29 6 0 0.273952 10.652391 0.102207 30 6 0 -0.842574 10.962909 0.872043 31 6 0 -0.929558 10.468179 2.162369 32 1 0 4.074049 11.786768 5.917527 33 1 0 0.802355 12.521220 3.448714 34 1 0 0.991259 7.990981 5.300434 35 1 0 -2.195749 8.921260 4.114681 36 1 0 -2.751515 7.047715 8.933971 37 1 0 -1.055083 6.804021 10.478671 38 1 0 0.586020 5.779455 12.006719 39 1 0 3.170490 4.938040 8.674142 40 1 0 1.505504 5.945606 7.136329 41 1 0 1.963382 8.748325 2.365270 42 1 0 0.385724 11.017543 -0.911535 43 1 0 -1.644703 11.582302 0.488394 44 1 0 -0.932471 11.037331 4.898181 45 1 0 -0.174663 10.048350 6.167527 46 1 0 -0.408023 6.477781 3.652690 47 1 0 -2.184053 6.456691 3.607623 48 1 0 -1.278016 7.380629 2.395322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820266 0.000000 3 F 8.713311 5.416076 0.000000 4 O 4.664654 4.225891 4.798068 0.000000 5 N 5.453060 3.849030 5.507428 2.823106 0.000000 6 N 5.976665 5.150957 6.092788 3.062741 1.347998 7 N 7.640126 5.275408 5.404257 4.427060 2.188765 8 N 2.555761 5.212384 7.465874 2.807276 4.376153 9 N 9.344688 12.640878 13.299675 9.070178 10.171610 10 C 7.251278 5.802679 5.989036 4.010301 2.081233 11 C 6.587581 3.970777 5.063421 3.752947 1.345897 12 C 4.073257 2.990396 5.799841 2.416510 1.448733 13 C 4.022472 2.864284 4.882266 1.404386 2.478601 14 C 2.841787 2.977713 5.883576 2.439742 3.839576 15 C 3.722795 3.833507 5.628265 2.923700 5.025818 16 C 1.735086 4.170688 7.187058 2.960866 4.267596 17 C 1.717397 6.246259 9.560659 5.022283 5.933595 18 C 2.539888 6.278369 8.839503 4.126883 5.347125 19 C 8.189889 11.526685 12.394037 8.040649 9.175965 20 C 3.984995 7.572567 9.566473 4.811158 6.058093 21 C 4.697753 8.640203 10.910356 6.128344 7.046155 22 C 6.072617 9.873431 11.727268 7.017773 7.956887 23 C 6.756347 10.156438 11.333933 6.819874 8.000918 24 C 6.293360 9.272660 10.048651 5.668994 7.146993 25 C 4.977353 7.950287 9.091978 4.531243 6.123634 26 C 5.238794 2.370166 3.619857 2.354007 2.965811 27 C 6.417278 3.621918 2.346137 2.648052 3.586676 28 C 7.574865 4.073367 1.342716 4.033847 4.586408 29 C 7.798180 3.615651 2.348520 4.944308 5.058896 30 C 6.863535 2.344520 3.606828 4.793042 4.637287 31 C 5.543825 1.354143 4.062136 3.677477 3.626803 32 H 8.053140 6.876781 6.619240 4.733923 3.122425 33 H 6.741905 3.354697 4.853020 4.236868 2.134846 34 H 4.181189 4.770742 5.748203 0.973760 3.183671 35 H 2.831904 2.246950 6.200336 3.357535 4.126168 36 H 2.453794 7.148915 10.638373 6.086189 6.859499 37 H 4.418925 8.628369 11.412516 6.622025 7.290657 38 H 6.772904 10.727072 12.768258 8.037987 8.804800 39 H 7.120552 9.733241 9.916309 5.859272 7.478768 40 H 4.917196 7.348812 8.096221 3.682636 5.626470 41 H 6.584188 4.512205 2.586961 2.259944 3.711543 42 H 8.830705 4.506544 2.587021 5.986987 6.021132 43 H 7.284475 2.556011 4.507961 5.759131 5.368582 44 H 4.099413 2.295459 6.129151 3.358714 2.079731 45 H 3.528989 3.834608 6.739989 2.710490 2.046095 46 H 4.207793 4.674304 5.550677 2.576375 5.129775 47 H 3.481365 4.403152 6.597191 3.915386 5.940061 48 H 4.618322 3.532634 4.883524 3.300216 5.219036 6 7 8 9 10 6 N 0.000000 7 N 2.259543 0.000000 8 N 4.464764 6.428711 0.000000 9 N 9.207808 11.315699 7.629613 0.000000 10 C 1.319422 1.359552 5.750911 10.006903 0.000000 11 C 2.202125 1.319629 5.653495 11.360864 2.087871 12 C 2.432794 3.601822 3.346439 10.005880 3.472372 13 C 3.282610 4.360243 2.972059 10.022106 4.254822 14 C 4.611733 5.855511 2.478428 10.051280 5.708352 15 C 5.705221 6.849002 3.166126 10.353240 6.717538 16 C 4.736599 6.420796 1.301189 8.886265 5.995770 17 C 6.081508 8.065571 2.308012 7.753426 7.398876 18 C 5.284454 7.388224 1.381191 6.860734 6.590812 19 C 8.279951 10.440709 6.489051 1.157718 9.161437 20 C 5.670827 7.897910 2.466486 5.386491 6.901363 21 C 6.584514 8.831955 3.731364 4.830819 7.779400 22 C 7.306510 9.560853 4.876771 3.507957 8.398389 23 C 7.221385 9.439994 5.083076 2.596146 8.218993 24 C 6.397140 8.570143 4.250939 3.509536 7.389441 25 C 5.566310 7.756682 2.869554 4.833133 6.686179 26 C 3.978656 4.260537 4.437479 11.381249 4.575053 27 C 4.322911 4.305411 5.222541 11.599576 4.647555 28 C 5.389901 4.840249 6.571119 12.929706 5.466792 29 C 6.083047 5.309242 7.227442 13.990041 6.150437 30 C 5.843866 5.268927 6.685733 13.817481 6.095068 31 C 4.859013 4.763341 5.349141 12.575015 5.355922 32 H 2.099209 2.151596 6.380557 9.735773 1.080589 33 H 3.230348 2.149847 6.130042 12.292438 3.149122 34 H 3.184586 4.939236 1.996262 8.188111 4.300864 35 H 5.108030 6.107477 3.321347 10.945033 6.144364 36 H 6.957418 8.965209 3.350489 7.704942 8.263939 37 H 6.952136 9.151440 4.067895 5.637023 8.172958 38 H 8.139177 10.377341 5.836351 3.485733 9.203268 39 H 6.652324 8.716646 4.893928 3.488754 7.522323 40 H 5.147012 7.228093 2.520421 5.649497 6.236939 41 H 4.117512 4.374794 4.992353 10.825805 4.447740 42 H 7.020156 6.016730 8.302764 15.001177 6.959540 43 H 6.640539 5.952061 7.431846 14.707566 6.870511 44 H 3.261995 3.974654 4.036291 10.907537 4.128465 45 H 2.514266 4.194639 2.729251 9.137370 3.750346 46 H 5.575841 6.859431 2.970325 9.616451 6.573466 47 H 6.619128 7.851099 3.465990 10.531855 7.694405 48 H 6.029998 6.829798 4.171041 11.311936 6.892315 11 12 13 14 15 11 C 0.000000 12 C 2.526600 0.000000 13 C 3.336145 1.550192 0.000000 14 C 4.756155 2.548373 1.560123 0.000000 15 C 5.825262 3.914303 2.550548 1.534565 0.000000 16 C 5.433279 2.956454 2.519253 1.506548 2.483370 17 C 7.214534 4.762032 4.812079 3.914133 4.678552 18 C 6.674073 4.354090 4.270813 3.670322 4.345722 19 C 10.400529 8.933130 8.942093 8.924768 9.257322 20 C 7.397409 5.332057 5.290015 4.937465 5.477239 21 C 8.384894 6.363175 6.525716 6.143756 6.767227 22 C 9.270116 7.443564 7.596261 7.343446 7.881455 23 C 9.271450 7.635689 7.632718 7.538684 7.920520 24 C 8.389260 6.804430 6.612790 6.601537 6.860814 25 C 7.406466 5.607244 5.355518 5.238513 5.550081 26 C 3.204735 2.505956 1.524022 2.531180 3.008082 27 C 3.581239 3.566360 2.536463 3.624469 3.678044 28 C 4.212666 4.696454 3.806793 4.770073 4.688063 29 C 4.522245 5.052054 4.347546 5.121795 5.141997 30 C 4.224694 4.366850 3.843050 4.414746 4.684264 31 C 3.569994 3.090490 2.553980 3.112018 3.646418 32 H 3.131147 4.457900 5.180806 6.613907 7.562478 33 H 1.081539 2.859107 3.531518 4.813172 5.838032 34 H 4.318515 2.634999 1.931284 2.521933 3.087175 35 H 4.885308 2.765268 2.165570 1.093145 2.160363 36 H 8.138287 5.719164 5.870159 4.950119 5.679498 37 H 8.620071 6.508171 6.806751 6.303650 7.044474 38 H 10.108549 8.302672 8.555999 8.275084 8.863103 39 H 8.644120 7.270320 6.963200 7.082469 7.203656 40 H 6.853645 5.127595 4.644078 4.613865 4.771981 41 H 3.884517 3.816377 2.738216 3.875899 3.821554 42 H 5.345747 6.096887 5.430441 6.173883 6.111698 43 H 4.883192 5.043551 4.687999 5.084981 5.401458 44 H 2.742167 1.091383 2.188266 2.814188 4.237431 45 H 3.313244 1.091540 2.178842 2.763505 4.186631 46 H 5.991934 4.195681 2.767941 2.164031 1.091871 47 H 6.786326 4.711887 3.502370 2.170387 1.092122 48 H 5.787555 4.240169 2.810774 2.172940 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430591 0.000000 18 C 2.224381 1.366935 0.000000 19 C 7.737788 6.609422 5.703025 0.000000 20 C 3.595591 2.535447 1.474346 4.228775 0.000000 21 C 4.715881 3.025215 2.502088 3.721552 1.400788 22 C 5.972960 4.402924 3.774317 2.455157 2.420961 23 C 6.315764 5.196204 4.264609 1.438428 2.790347 24 C 5.539453 4.938554 3.764850 2.455698 2.420777 25 C 4.155200 3.758060 2.486972 3.723077 1.400147 26 C 3.861151 6.236705 5.761375 10.327911 6.781738 27 C 4.888411 7.255719 6.591162 10.609813 7.425891 28 C 6.138541 8.540396 7.941087 11.958244 8.807410 29 C 6.574923 8.973712 8.563278 12.979111 9.578871 30 C 5.853514 8.176302 7.947074 12.757340 9.094494 31 C 4.505108 6.810762 6.585072 11.495732 7.753080 32 H 6.788995 8.019928 7.120673 8.983588 7.223300 33 H 5.690465 7.598494 7.197706 11.301053 8.072324 34 H 2.504675 4.260984 3.244861 7.134541 3.842386 35 H 2.120531 4.257480 4.328006 9.804894 5.703329 36 H 3.489348 1.079789 2.209215 6.600753 2.935600 37 H 4.817769 2.736338 2.724469 4.588995 2.160332 38 H 6.862278 5.069999 4.650047 2.672328 3.405781 39 H 6.185087 5.878827 4.636387 2.673431 3.405573 40 H 3.774817 4.025577 2.684697 4.598868 2.150009 41 H 4.927425 7.185825 6.345004 9.879706 6.994618 42 H 7.640301 10.040542 9.641594 14.004898 10.652583 43 H 6.486268 8.714682 8.629121 13.629414 9.850472 44 H 3.346415 5.072553 4.942808 9.818183 6.063507 45 H 2.568076 3.920182 3.501869 8.052978 4.426016 46 H 2.756482 4.792949 4.176480 8.557221 5.071432 47 H 2.695899 4.495529 4.397023 9.427640 5.582307 48 H 3.437559 5.712109 5.400478 10.232234 6.522829 21 22 23 24 25 21 C 0.000000 22 C 1.385878 0.000000 23 C 2.407206 1.399796 0.000000 24 C 2.790594 2.428020 1.398835 0.000000 25 C 2.416585 2.791424 2.407781 1.387010 0.000000 26 C 8.040607 9.090338 9.055511 7.963839 6.748004 27 C 8.745366 9.665160 9.434376 8.229441 7.135680 28 C 10.127208 11.051280 10.803411 9.580457 8.506776 29 C 10.857394 11.880493 11.761667 10.597289 9.443603 30 C 10.304788 11.424956 11.467194 10.398933 9.160064 31 C 8.941116 10.082169 10.179471 9.159746 7.891889 32 H 8.018194 8.471350 8.183381 7.399884 6.885661 33 H 9.083709 10.056148 10.119605 9.224257 8.159578 34 H 5.164860 6.049758 5.881136 4.765438 3.585589 35 H 6.797208 8.069081 8.395325 7.546512 6.170303 36 H 2.925436 4.245404 5.260423 5.277661 4.281497 37 H 1.084764 2.136121 3.387188 3.875131 3.403066 38 H 2.149868 1.084045 2.155845 3.408238 3.875419 39 H 3.874705 3.408423 2.154938 1.084140 2.150736 40 H 3.396819 3.875197 3.392714 2.145907 1.083810 41 H 8.335531 9.140712 8.776150 7.516130 6.523522 42 H 11.936889 12.950496 12.805797 11.622187 10.488553 43 H 11.010254 12.182447 12.310656 11.291789 10.020981 44 H 7.008230 8.169170 8.490593 7.734499 6.499914 45 H 5.359684 6.452152 6.740420 6.028818 4.845821 46 H 6.428586 7.414101 7.283430 6.127413 4.895922 47 H 6.782603 7.935681 8.076675 7.110054 5.797914 48 H 7.827506 8.928413 8.918432 7.807398 6.525368 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403753 1.386514 0.000000 29 C 2.823919 2.432184 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391294 0.000000 31 C 1.394813 2.381657 2.719439 2.393039 1.384653 32 H 5.544884 5.475995 6.264434 7.038856 7.092872 33 H 3.034810 3.512343 3.880284 3.869217 3.431233 34 H 3.200381 3.616129 5.002247 5.883808 5.639676 35 H 2.741190 4.020849 4.968507 5.019580 4.063756 36 H 7.287606 8.329550 9.607651 10.007357 9.163378 37 H 8.326056 9.169362 10.532844 11.146626 10.470377 38 H 10.063509 10.683222 12.069392 12.867023 12.364873 39 H 8.202707 8.286519 9.589988 10.701486 10.643142 40 H 5.939828 6.211936 7.563726 8.552743 8.362301 41 H 2.150334 1.082304 2.147362 3.406038 3.873951 42 H 3.906885 3.405269 2.144582 1.083283 2.166299 43 H 3.409859 3.874792 3.381456 2.166820 1.083626 44 H 2.741326 3.983169 4.909276 4.960342 4.027829 45 H 3.456952 4.471106 5.687866 6.111810 5.415226 46 H 3.349216 3.697994 4.806133 5.522534 5.295017 47 H 4.008988 4.733385 5.660675 5.994466 5.439574 48 H 2.668669 3.179059 3.942089 4.286188 3.916978 31 32 33 34 35 31 C 0.000000 32 H 6.393432 0.000000 33 H 2.978117 4.163946 0.000000 34 H 4.435483 4.928732 4.897716 0.000000 35 H 2.794230 7.125431 4.732003 3.525401 0.000000 36 H 7.802160 8.840016 8.525098 5.301009 5.200443 37 H 9.088602 8.481733 9.249688 5.693024 6.803247 38 H 11.008739 9.237554 10.896680 7.073140 8.938312 39 H 9.476076 7.437770 9.508826 5.044938 8.090194 40 H 7.150068 6.496313 7.571765 2.796161 5.628867 41 H 3.371671 5.128897 4.093479 3.183360 4.515386 42 H 3.388311 7.799457 4.631026 6.936520 6.026712 43 H 2.134220 7.888056 3.953878 6.557562 4.531529 44 H 2.794389 5.163910 2.704164 3.625299 2.586020 45 H 4.097245 4.597407 3.802840 2.518729 3.093428 46 H 4.291426 7.307791 6.166829 2.638717 3.062677 47 H 4.444610 8.538690 6.761834 3.911811 2.516217 48 H 3.115872 7.775899 5.644755 3.736552 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307241 0.000000 38 H 4.710562 2.465337 0.000000 39 H 6.291930 4.959202 4.300411 0.000000 40 H 4.750618 4.297061 4.959209 2.480370 0.000000 41 H 8.262576 8.872357 10.181790 7.468416 5.552287 42 H 11.069589 12.229737 13.941268 11.687620 9.578442 43 H 9.649627 11.089872 13.088964 11.590460 9.267750 44 H 5.959326 7.005556 8.971197 8.263989 6.072783 45 H 4.826716 5.466879 7.273119 6.602154 4.538067 46 H 5.805920 6.864337 8.441894 6.355434 4.010054 47 H 5.388999 6.971837 8.869992 7.526423 5.130868 48 H 6.710884 8.106954 9.920551 8.073353 5.681938 41 42 43 44 45 41 H 0.000000 42 H 4.286701 0.000000 43 H 4.957052 2.530096 0.000000 44 H 4.476734 5.957418 4.500055 0.000000 45 H 4.551754 7.167042 6.063545 1.778650 0.000000 46 H 3.526526 6.486264 6.131744 4.755606 4.373537 47 H 4.898596 6.915773 6.024316 4.920799 4.846728 48 H 3.518261 5.189459 4.628703 4.444680 4.750122 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775668 1.773200 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363011 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9441427617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= 0.000070 -0.000003 -0.000008 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000088 -0.000006 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2188. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2188. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000468 -0.000004144 -0.000002728 2 9 -0.000000559 -0.000001665 -0.000000563 3 9 0.000002494 0.000003425 0.000000806 4 8 0.000000570 0.000001382 -0.000000639 5 7 0.000000188 0.000001222 0.000001613 6 7 -0.000003221 0.000000426 0.000002433 7 7 -0.000001836 0.000003692 0.000000011 8 7 0.000000544 -0.000002129 -0.000000098 9 7 0.000001838 0.000001335 0.000001126 10 6 -0.000007113 0.000002342 0.000002402 11 6 -0.000001997 0.000002454 0.000002633 12 6 -0.000002401 -0.000001519 0.000000442 13 6 0.000000468 0.000001899 -0.000001428 14 6 -0.000001825 -0.000002834 -0.000001420 15 6 0.000004010 -0.000000866 -0.000001152 16 6 0.000000505 0.000000406 -0.000001546 17 6 0.000000514 -0.000002275 -0.000002173 18 6 0.000000801 -0.000002738 -0.000000831 19 6 0.000000387 0.000000337 -0.000001261 20 6 0.000000973 -0.000001729 -0.000000398 21 6 -0.000000463 -0.000001695 -0.000001801 22 6 0.000002071 -0.000002404 -0.000000074 23 6 -0.000000138 0.000000957 -0.000000235 24 6 0.000002899 -0.000000139 0.000001416 25 6 -0.000000020 0.000000821 -0.000000295 26 6 -0.000000459 0.000000524 0.000001497 27 6 0.000000466 0.000002749 0.000000150 28 6 0.000000449 0.000002589 0.000002374 29 6 -0.000000193 0.000001168 0.000000950 30 6 -0.000000472 0.000000486 -0.000000574 31 6 -0.000000126 -0.000000257 0.000001710 32 1 -0.000003881 0.000003600 0.000002520 33 1 -0.000003380 0.000001000 0.000001695 34 1 0.000001310 0.000000120 0.000000935 35 1 0.000000164 -0.000002659 -0.000000940 36 1 0.000000132 -0.000004056 -0.000002043 37 1 -0.000000591 -0.000003063 -0.000001557 38 1 -0.000000212 -0.000001889 -0.000001157 39 1 0.000001625 0.000002101 0.000000446 40 1 0.000001448 0.000000866 -0.000000258 41 1 0.000001615 0.000002289 0.000000729 42 1 0.000000479 0.000002199 0.000000674 43 1 -0.000000407 -0.000000377 -0.000000088 44 1 -0.000001752 -0.000000651 -0.000000161 45 1 -0.000001840 -0.000000578 0.000000250 46 1 0.000002499 -0.000000467 -0.000001198 47 1 0.000002554 -0.000001933 -0.000001723 48 1 0.000002345 -0.000000320 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007113 RMS 0.000001797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002634 RMS 0.000000553 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= 2.56D-10 DEPred=-2.37D-11 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00276 0.00348 0.00472 0.00634 Eigenvalues --- 0.00721 0.00954 0.01006 0.01438 0.01583 Eigenvalues --- 0.01728 0.01833 0.01952 0.02092 0.02113 Eigenvalues --- 0.02147 0.02155 0.02168 0.02193 0.02202 Eigenvalues --- 0.02211 0.02215 0.02233 0.02237 0.02246 Eigenvalues --- 0.02263 0.02275 0.02291 0.02320 0.02420 Eigenvalues --- 0.02496 0.02759 0.03449 0.03984 0.04597 Eigenvalues --- 0.04866 0.05224 0.05384 0.05528 0.05666 Eigenvalues --- 0.05886 0.06023 0.06603 0.06971 0.07445 Eigenvalues --- 0.07734 0.08475 0.08764 0.09448 0.12479 Eigenvalues --- 0.14237 0.15446 0.15750 0.15860 0.15932 Eigenvalues --- 0.15978 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16022 0.16060 0.16142 0.16911 0.17720 Eigenvalues --- 0.18896 0.19430 0.20749 0.21902 0.22018 Eigenvalues --- 0.22776 0.22954 0.23120 0.23831 0.24263 Eigenvalues --- 0.24514 0.24712 0.24841 0.24971 0.25000 Eigenvalues --- 0.25212 0.25682 0.25908 0.26022 0.27358 Eigenvalues --- 0.29044 0.29459 0.29697 0.30599 0.31843 Eigenvalues --- 0.32826 0.33329 0.34082 0.34566 0.34588 Eigenvalues --- 0.34677 0.34725 0.35069 0.35386 0.35467 Eigenvalues --- 0.35490 0.35520 0.35536 0.35553 0.35596 Eigenvalues --- 0.35730 0.35917 0.36113 0.36221 0.37732 Eigenvalues --- 0.38110 0.39182 0.40364 0.42457 0.42569 Eigenvalues --- 0.43494 0.43864 0.45835 0.46106 0.46426 Eigenvalues --- 0.46875 0.46970 0.47402 0.47627 0.47898 Eigenvalues --- 0.48042 0.49443 0.50551 0.50991 0.52132 Eigenvalues --- 0.53071 0.53612 0.54398 0.56393 0.60180 Eigenvalues --- 0.65072 0.67668 1.29605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.46025367D-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= 1.63832256D-03 Quartic linear search produced a step of -0.85454. Iteration 1 RMS(Cart)= 0.00008382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54735 -0.00000 -0.00000 -0.00000 -0.00001 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49335 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94820 0.00000 0.00001 0.00001 0.00001 2.94822 R22 2.87998 -0.00000 -0.00001 -0.00000 -0.00001 2.87997 R23 2.89991 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00001 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78612 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56203 A2 1.87121 0.00000 0.00001 0.00001 0.00001 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00001 0.00000 -0.00000 2.10914 A5 2.25785 0.00000 0.00000 -0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00001 0.00000 -0.00000 1.79001 A7 1.78690 -0.00000 -0.00001 -0.00000 -0.00001 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 0.00000 1.95495 A9 2.00715 0.00000 0.00001 -0.00000 0.00001 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00001 0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00001 -0.00001 2.14298 A14 2.21343 0.00000 0.00000 0.00001 0.00001 2.21344 A15 1.94493 -0.00000 -0.00001 0.00000 -0.00001 1.94492 A16 1.90435 -0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00001 0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00001 0.00000 0.00001 1.91840 A20 1.90477 0.00000 0.00000 -0.00000 0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93138 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 0.00000 -0.00000 1.86625 A24 1.92047 0.00000 0.00001 -0.00000 0.00000 1.92048 A25 1.90594 -0.00000 -0.00000 0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92784 -0.00000 -0.00001 -0.00001 -0.00002 1.92782 A29 1.88703 0.00000 0.00000 0.00000 0.00001 1.88703 A30 1.91093 0.00000 0.00001 0.00001 0.00001 1.91094 A31 1.91031 -0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 0.00000 1.88948 A33 1.91663 0.00000 0.00001 0.00000 0.00001 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00001 1.92512 A35 1.92846 -0.00000 -0.00001 -0.00000 -0.00001 1.92845 A36 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00001 1.89846 A38 1.89426 0.00000 -0.00000 0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98768 A40 2.13498 -0.00000 -0.00000 0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00001 -0.00000 2.16035 A42 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20437 0.00000 0.00000 -0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00001 2.11106 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08148 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 -0.00000 0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 0.00000 0.00000 2.09274 A57 2.09032 0.00000 -0.00000 0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 -0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 -0.00000 0.00000 -0.00000 2.10317 A63 2.10451 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08302 -0.00000 -0.00000 -0.00000 -0.00001 2.08301 A65 2.09563 0.00000 0.00000 0.00000 0.00000 2.09564 A66 2.10593 -0.00000 -0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 0.00000 -0.00000 2.12978 A68 2.04700 0.00000 0.00000 -0.00000 -0.00000 2.04700 A69 2.08803 0.00000 -0.00000 0.00000 0.00000 2.08803 A70 2.09429 0.00000 0.00000 -0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09625 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 -0.00000 -0.00000 -0.00000 2.07864 A79 2.12435 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08020 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 -0.00000 0.00000 2.05504 A83 2.14899 -0.00000 -0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 -0.00001 0.00000 -0.00001 3.14086 A85 3.14269 -0.00000 -0.00001 -0.00000 -0.00001 3.14268 D1 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D2 3.12135 -0.00000 0.00000 0.00002 0.00002 3.12137 D3 0.00731 -0.00000 -0.00000 -0.00002 -0.00003 0.00728 D4 -3.11141 -0.00000 -0.00001 -0.00001 -0.00001 -3.11142 D5 1.21177 0.00000 -0.00001 0.00002 0.00001 1.21178 D6 -0.90988 -0.00000 -0.00001 0.00002 0.00001 -0.90987 D7 -3.00710 -0.00000 -0.00001 0.00002 0.00001 -3.00709 D8 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D9 3.08295 -0.00000 -0.00001 0.00002 0.00001 3.08296 D10 -0.00847 0.00000 0.00000 0.00001 0.00001 -0.00846 D11 3.14046 0.00000 0.00000 0.00000 0.00001 3.14046 D12 -3.07729 0.00000 0.00001 -0.00001 -0.00000 -3.07729 D13 0.07165 0.00000 0.00001 -0.00002 -0.00001 0.07164 D14 -1.57956 -0.00000 -0.00002 0.00001 -0.00001 -1.57957 D15 2.56554 -0.00000 -0.00002 0.00001 -0.00001 2.56553 D16 0.51208 -0.00000 -0.00002 0.00001 -0.00001 0.51207 D17 1.48219 -0.00000 -0.00003 0.00003 0.00000 1.48219 D18 -0.65590 0.00000 -0.00003 0.00004 0.00001 -0.65589 D19 -2.70936 -0.00000 -0.00003 0.00004 0.00001 -2.70935 D20 -0.00332 -0.00000 -0.00000 -0.00000 -0.00001 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13160 D22 -0.00153 0.00000 0.00001 0.00001 0.00001 -0.00152 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.00591 -0.00000 -0.00001 -0.00001 -0.00001 0.00590 D25 3.13980 -0.00000 -0.00000 -0.00001 -0.00001 3.13979 D26 -0.00638 -0.00000 -0.00000 -0.00001 -0.00001 -0.00638 D27 -3.12794 0.00000 0.00000 -0.00001 -0.00001 -3.12795 D28 0.01236 -0.00000 -0.00000 -0.00001 -0.00001 0.01235 D29 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D30 0.93785 -0.00000 -0.00004 -0.00002 -0.00006 0.93779 D31 3.06603 -0.00000 -0.00004 -0.00002 -0.00006 3.06597 D32 -1.10167 0.00000 -0.00003 -0.00002 -0.00006 -1.10172 D33 3.06024 -0.00000 -0.00004 -0.00003 -0.00007 3.06017 D34 -1.09476 -0.00000 -0.00004 -0.00003 -0.00007 -1.09483 D35 1.02072 -0.00000 -0.00004 -0.00003 -0.00006 1.02066 D36 -1.11776 -0.00000 -0.00003 -0.00003 -0.00006 -1.11782 D37 1.01042 -0.00000 -0.00003 -0.00003 -0.00006 1.01036 D38 3.12591 0.00000 -0.00003 -0.00003 -0.00006 3.12585 D39 -1.00425 0.00000 0.00002 0.00001 0.00003 -1.00422 D40 1.11886 0.00000 0.00002 0.00001 0.00003 1.11889 D41 -3.09979 0.00000 0.00002 0.00001 0.00002 -3.09977 D42 -3.12192 -0.00000 0.00002 0.00001 0.00003 -3.12190 D43 -0.99882 -0.00000 0.00002 0.00001 0.00003 -0.99879 D44 1.06572 -0.00000 0.00001 0.00001 0.00002 1.06574 D45 1.05735 0.00000 0.00001 0.00001 0.00003 1.05737 D46 -3.10273 0.00000 0.00002 0.00001 0.00003 -3.10270 D47 -1.03820 0.00000 0.00001 0.00001 0.00002 -1.03818 D48 -0.02451 0.00000 0.00000 0.00001 0.00001 -0.02450 D49 -3.13253 0.00000 0.00001 -0.00001 -0.00000 -3.13253 D50 2.04489 -0.00000 -0.00000 0.00001 0.00001 2.04489 D51 -1.06313 -0.00000 0.00000 -0.00001 -0.00000 -1.06313 D52 -2.12569 0.00000 0.00000 0.00001 0.00001 -2.12568 D53 1.04948 0.00000 0.00001 -0.00001 0.00000 1.04948 D54 1.01217 -0.00000 0.00002 -0.00001 0.00002 1.01218 D55 3.10666 -0.00000 0.00003 -0.00001 0.00002 3.10668 D56 -1.08206 -0.00000 0.00002 -0.00001 0.00001 -1.08205 D57 -1.12080 0.00000 0.00003 0.00000 0.00003 -1.12077 D58 0.97369 0.00000 0.00003 0.00000 0.00003 0.97372 D59 3.06815 -0.00000 0.00002 -0.00000 0.00002 3.06817 D60 3.09381 0.00000 0.00003 -0.00000 0.00002 3.09383 D61 -1.09488 0.00000 0.00003 -0.00000 0.00003 -1.09486 D62 0.99958 -0.00000 0.00002 -0.00001 0.00001 0.99960 D63 2.35121 0.00000 -0.00004 -0.00008 -0.00012 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0.00280 0.00000 -0.00000 0.00000 0.00000 0.00280 D83 0.00858 -0.00000 -0.00000 0.00000 -0.00000 0.00858 D84 -3.14037 0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D85 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11558 0.00000 -0.00000 -0.00001 -0.00001 -3.11559 D88 0.01649 -0.00000 -0.00000 -0.00000 -0.00000 0.01649 D89 3.13943 -0.00000 -0.00000 0.00000 0.00000 3.13943 D90 0.00153 -0.00000 -0.00000 0.00000 -0.00000 0.00152 D91 0.00730 -0.00000 -0.00000 -0.00000 -0.00000 0.00729 D92 -3.13061 -0.00000 -0.00000 -0.00000 -0.00001 -3.13061 D93 3.14041 0.00000 0.00000 -0.00000 -0.00000 3.14041 D94 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 0.00000 -0.00000 0.00000 -0.00488 D96 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 0.00000 0.00000 -3.13442 D99 3.13820 0.00000 0.00000 -0.00000 0.00000 3.13820 D100 0.00401 -0.00000 -0.00000 0.00000 0.00000 0.00402 D101 -3.10954 -0.00000 -0.00000 -0.00002 -0.00002 -3.10956 D102 0.02514 0.00000 0.00000 -0.00001 -0.00001 0.02513 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 D104 3.13470 -0.00000 -0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 0.00001 0.00001 -0.02117 D106 3.10763 0.00000 0.00000 0.00002 0.00002 3.10765 D107 -3.13028 0.00000 -0.00000 0.00000 0.00000 -3.13027 D108 -0.00147 0.00000 0.00001 0.00001 0.00002 -0.00145 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D111 0.00623 -0.00000 -0.00000 -0.00001 -0.00001 0.00622 D112 -3.13322 -0.00000 -0.00001 -0.00001 -0.00002 -3.13324 D113 -3.14088 0.00000 0.00000 0.00000 0.00001 -3.14087 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 0.00000 0.00001 0.00001 0.00001 -0.00142 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13914 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00001 -0.00001 3.14048 D119 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13044 0.00000 0.00000 0.00000 0.00001 3.13045 D122 0.00147 -0.00000 -0.00000 -0.00000 -0.00001 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00001 -0.01007 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000571 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-4.185632D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962834 7.941785 6.658629 2 9 0 -2.021711 10.798188 2.891752 3 9 0 2.340173 9.548749 -0.065739 4 8 0 1.107793 8.410841 4.429569 5 7 0 1.137101 11.162282 5.060783 6 7 0 2.176213 10.890466 5.875308 7 7 0 2.718721 12.534336 4.423091 8 7 0 -0.480986 7.355508 6.489419 9 7 0 3.709291 4.232193 12.047976 10 6 0 3.097536 11.737479 5.457452 11 6 0 1.479960 12.138149 4.199637 12 6 0 -0.086336 10.389885 5.134521 13 6 0 -0.045576 9.171320 4.177164 14 6 0 -1.328640 8.303227 4.362002 15 6 0 -1.298283 7.074189 3.443618 16 6 0 -1.460438 7.856852 5.794851 17 6 0 -2.194752 7.253782 8.032002 18 6 0 -0.875181 7.013616 7.768251 19 6 0 2.936667 4.705165 11.327101 20 6 0 0.108134 6.427783 8.697549 21 6 0 -0.141848 6.379973 10.075022 22 6 0 0.780147 5.813281 10.940727 23 6 0 1.975518 5.291911 10.432117 24 6 0 2.241554 5.342653 9.059752 25 6 0 1.310148 5.908420 8.201734 26 6 0 0.055300 9.666599 2.739406 27 6 0 1.169661 9.361777 1.958933 28 6 0 1.256993 9.855248 0.666154 29 6 0 0.273907 10.652340 0.102166 30 6 0 -0.842623 10.962850 0.871996 31 6 0 -0.929588 10.468153 2.162337 32 1 0 4.073977 11.786772 5.917677 33 1 0 0.802412 12.521211 3.448691 34 1 0 0.991289 7.991031 5.300428 35 1 0 -2.195753 8.921198 4.114638 36 1 0 -2.751437 7.048017 8.934058 37 1 0 -1.055093 6.803949 10.478681 38 1 0 0.585988 5.779304 12.006700 39 1 0 3.170500 4.938052 8.674120 40 1 0 1.505534 5.945702 7.136334 41 1 0 1.963395 8.748374 2.365265 42 1 0 0.385666 11.017468 -0.911587 43 1 0 -1.644766 11.582214 0.488331 44 1 0 -0.932489 11.037374 4.898093 45 1 0 -0.174758 10.048405 6.167494 46 1 0 -0.407945 6.477752 3.652761 47 1 0 -2.183973 6.456631 3.607653 48 1 0 -1.277928 7.380553 2.395348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820178 0.000000 3 F 8.713285 5.416077 0.000000 4 O 4.664625 4.225885 4.798061 0.000000 5 N 5.452905 3.849071 5.507458 2.823069 0.000000 6 N 5.976463 5.150989 6.092875 3.062715 1.347995 7 N 7.639975 5.275500 5.404315 4.427001 2.188768 8 N 2.555762 5.212397 7.465878 2.807299 4.376155 9 N 9.344698 12.640930 13.299712 9.070227 10.171685 10 C 7.251083 5.802739 5.989138 4.010255 2.081227 11 C 6.587453 3.970864 5.063437 3.752893 1.345898 12 C 4.073124 2.990385 5.799841 2.416509 1.448734 13 C 4.022414 2.864279 4.882262 1.404385 2.478596 14 C 2.841782 2.977720 5.883571 2.439744 3.839579 15 C 3.722868 3.833545 5.628268 2.923686 5.025815 16 C 1.735084 4.170668 7.187049 2.960863 4.267544 17 C 1.717396 6.246193 9.560639 5.022261 5.933444 18 C 2.539892 6.278356 8.839502 4.126889 5.347064 19 C 8.189899 11.526732 12.394067 8.040693 9.176031 20 C 3.985002 7.572580 9.566485 4.811184 6.058080 21 C 4.697760 8.640247 10.910389 6.128389 7.046189 22 C 6.072627 9.873485 11.727305 7.017824 7.956945 23 C 6.756357 10.156477 11.333958 6.819915 8.000964 24 C 6.293372 9.272676 10.048659 5.669020 7.147003 25 C 4.977361 7.950285 9.091978 4.531257 6.123609 26 C 5.238743 2.370164 3.619858 2.354002 2.965831 27 C 6.417245 3.621917 2.346136 2.648047 3.586691 28 C 7.574829 4.073367 1.342717 4.033840 4.586444 29 C 7.798128 3.615650 2.348523 4.944300 5.058955 30 C 6.863472 2.344521 3.606830 4.793037 4.637350 31 C 5.543759 1.354143 4.062138 3.677471 3.626845 32 H 8.052928 6.876840 6.619372 4.733880 3.122419 33 H 6.741804 3.354797 4.852984 4.236806 2.134841 34 H 4.181175 4.770747 5.748193 0.973760 3.183634 35 H 2.831882 2.246961 6.200322 3.357538 4.126204 36 H 2.453791 7.148828 10.638350 6.086162 6.859312 37 H 4.418931 8.628429 11.412561 6.622079 7.290707 38 H 6.772911 10.727142 12.768307 8.038046 8.804882 39 H 7.120562 9.733243 9.916304 5.859286 7.478767 40 H 4.917200 7.348780 8.096198 3.682620 5.626399 41 H 6.584169 4.512205 2.586956 2.259941 3.711540 42 H 8.830654 4.506544 2.587025 5.986980 6.021198 43 H 7.284409 2.556016 4.507962 5.759128 5.368654 44 H 4.099324 2.295434 6.129107 3.358712 2.079729 45 H 3.528799 3.834565 6.740009 2.710523 2.046095 46 H 4.207861 4.674349 5.550713 2.576379 5.129767 47 H 3.481489 4.403176 6.597188 3.915381 5.940057 48 H 4.618382 3.532684 4.883510 3.300184 5.219040 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464725 6.428693 0.000000 9 N 9.207864 11.315727 7.629618 0.000000 10 C 1.319421 1.359553 5.750865 10.006926 0.000000 11 C 2.202125 1.319630 5.653501 11.360920 2.087867 12 C 2.432791 3.601825 3.346482 10.005989 3.472368 13 C 3.282606 4.360240 2.972083 10.022159 4.254817 14 C 4.611713 5.855523 2.478425 10.051281 5.708339 15 C 5.705191 6.849006 3.166073 10.353150 6.717517 16 C 4.736509 6.420744 1.301191 8.886272 5.995685 17 C 6.081294 8.065402 2.308009 7.753437 7.398660 18 C 5.284336 7.388137 1.381192 6.860739 6.590687 19 C 8.279993 10.440726 6.489055 1.157719 9.161446 20 C 5.670762 7.897857 2.466491 5.386493 6.901278 21 C 6.584493 8.831951 3.731384 4.830816 7.779359 22 C 7.306524 9.560870 4.876789 3.507951 8.398377 23 C 7.221399 9.439993 5.083081 2.596146 8.218976 24 C 6.397123 8.570100 4.250932 3.509538 7.389389 25 C 5.566248 7.756609 2.869538 4.833135 6.686088 26 C 3.978694 4.260577 4.437493 11.381296 4.575098 27 C 4.322966 4.305437 5.222553 11.599619 4.647613 28 C 5.389983 4.840323 6.571125 12.929748 5.466894 29 C 6.083144 5.309371 7.227445 13.990087 6.150570 30 C 5.843949 5.269062 6.685742 13.817533 6.095188 31 C 4.859064 4.763431 5.349153 12.575065 5.355997 32 H 2.099206 2.151594 6.380492 9.735771 1.080589 33 H 3.230345 2.149853 6.130059 12.292497 3.149119 34 H 3.184534 4.939166 1.996292 8.188150 4.300792 35 H 5.108039 6.107533 3.321355 10.945052 6.144388 36 H 6.957162 8.964996 3.350487 7.704957 8.263676 37 H 6.952122 9.151458 4.067927 5.637018 8.172930 38 H 8.139212 10.377386 5.836373 3.485725 9.203281 39 H 6.652307 8.716586 4.893911 3.488759 7.522266 40 H 5.146911 7.227974 2.520380 5.649503 6.236811 41 H 4.117554 4.374777 4.992366 10.825845 4.447769 42 H 7.020266 6.016878 8.302767 15.001224 6.959693 43 H 6.640627 5.952218 7.431857 14.707622 6.870641 44 H 3.261987 3.974652 4.036374 10.907678 4.128455 45 H 2.514261 4.194642 2.729305 9.137518 3.750339 46 H 5.575808 6.859421 2.970256 9.616331 6.573435 47 H 6.619092 7.851105 3.465937 10.531749 7.694379 48 H 6.029983 6.829818 4.170990 11.311841 6.892313 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336142 1.550192 0.000000 14 C 4.756178 2.548382 1.560129 0.000000 15 C 5.825281 3.914308 2.550553 1.534563 0.000000 16 C 5.433246 2.956425 2.519240 1.506545 2.483375 17 C 7.214401 4.761928 4.812035 3.914126 4.678587 18 C 6.674020 4.354079 4.270811 3.670320 4.345703 19 C 10.400576 8.933232 8.942142 8.924768 9.257234 20 C 7.397392 5.332096 5.290038 4.937467 5.477193 21 C 8.384927 6.363255 6.525765 6.143775 6.767185 22 C 9.270167 7.443664 7.596317 7.343462 7.881396 23 C 9.271481 7.635778 7.632762 7.538685 7.920442 24 C 8.389250 6.804488 6.612814 6.601525 6.860731 25 C 7.406426 5.607272 5.355527 5.238497 5.550009 26 C 3.204761 2.505949 1.524017 2.531184 3.008104 27 C 3.581240 3.566356 2.536459 3.624469 3.678056 28 C 4.212701 4.696453 3.806788 4.770069 4.688073 29 C 4.522330 5.052055 4.347540 5.121786 5.142008 30 C 4.224798 4.366851 3.843046 4.414743 4.684288 31 C 3.570070 3.090482 2.553974 3.112021 3.646451 32 H 3.131142 4.457895 5.180801 6.613885 7.562446 33 H 1.081540 2.859099 3.531506 4.813202 5.838064 34 H 4.318464 2.635015 1.931293 2.521940 3.087148 35 H 4.885373 2.765293 2.165579 1.093143 2.160361 36 H 8.138115 5.719032 5.870105 4.950111 5.679549 37 H 8.620127 6.508262 6.806812 6.303684 7.044451 38 H 10.108627 8.302790 8.556067 8.275107 8.863046 39 H 8.644092 7.270366 6.963211 7.082445 7.203559 40 H 6.853558 5.127580 4.644054 4.613826 4.771900 41 H 3.884483 3.816377 2.738216 3.875901 3.821555 42 H 5.345841 6.096891 5.430435 6.173872 6.111706 43 H 4.883316 5.043554 4.687997 5.084980 5.401487 44 H 2.742163 1.091383 2.188267 2.814230 4.237468 45 H 3.313244 1.091540 2.178848 2.763492 4.186617 46 H 5.991941 4.195692 2.767962 2.164038 1.091870 47 H 6.786347 4.711889 3.502373 2.170381 1.092123 48 H 5.787584 4.240170 2.810766 2.172930 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430587 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595596 2.535451 1.474349 4.228776 0.000000 21 C 4.715900 3.025209 2.502093 3.721551 1.400788 22 C 5.972976 4.402926 3.774324 2.455154 2.420963 23 C 6.315770 5.196215 4.264614 1.438427 2.790350 24 C 5.539451 4.938573 3.764854 2.455696 2.420780 25 C 4.155193 3.758076 2.486972 3.723076 1.400146 26 C 3.861139 6.236665 5.761371 10.327953 6.781755 27 C 4.888404 7.255693 6.591162 10.609850 7.425908 28 C 6.138530 8.540368 7.941084 11.958279 8.807423 29 C 6.574905 8.973671 8.563269 12.979150 9.578882 30 C 5.853497 8.176254 7.947065 12.757385 9.094507 31 C 4.505092 6.810711 6.585063 11.495775 7.753093 32 H 6.788896 8.019685 7.120520 8.983569 7.223183 33 H 5.690448 7.598391 7.197675 11.301104 8.072324 34 H 2.504681 4.260973 3.244872 7.134577 3.842413 35 H 2.120527 4.257466 4.328010 9.804911 5.703340 36 H 3.489343 1.079789 2.209214 6.600767 2.935604 37 H 4.817798 2.736314 2.724475 4.588993 2.160331 38 H 6.862298 5.069993 4.650053 2.672325 3.405782 39 H 6.185077 5.878848 4.636389 2.673429 3.405574 40 H 3.774793 4.025595 2.684690 4.598869 2.150005 41 H 4.927424 7.185812 6.345010 9.879741 6.994638 42 H 7.640282 10.040502 9.641585 14.004937 10.652593 43 H 6.486252 8.714630 8.629113 13.629463 9.850487 44 H 3.346435 5.072501 4.942845 9.818319 6.063588 45 H 2.568022 3.920036 3.501850 8.053119 4.426072 46 H 2.756485 4.792980 4.176448 8.557102 5.071363 47 H 2.695916 4.495601 4.397016 9.427537 5.582261 48 H 3.437556 5.712136 5.400457 10.232141 6.522781 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407780 1.387012 0.000000 26 C 8.040649 9.090387 9.055547 7.963856 6.748007 27 C 8.745405 9.665205 9.434409 8.229457 7.135684 28 C 10.127244 11.051323 10.803441 9.580468 8.506776 29 C 10.857432 11.880538 11.761699 10.597300 9.443600 30 C 10.304830 11.425008 11.467231 10.398948 9.160063 31 C 8.941159 10.082220 10.179508 9.159761 7.891888 32 H 8.018116 8.471302 8.183332 7.399803 6.885543 33 H 9.083760 10.056214 10.119644 9.224252 8.159548 34 H 5.164905 6.049806 5.881172 4.765457 3.585598 35 H 6.797244 8.069116 8.395342 7.546511 6.170295 36 H 2.925411 4.245395 5.260436 5.277691 4.281525 37 H 1.084764 2.136122 3.387186 3.875129 3.403061 38 H 2.149868 1.084044 2.155843 3.408235 3.875415 39 H 3.874702 3.408419 2.154936 1.084138 2.150737 40 H 3.396814 3.875194 3.392714 2.145910 1.083809 41 H 8.335569 9.140755 8.776182 7.516147 6.523530 42 H 11.936926 12.950542 12.805829 11.622197 10.488550 43 H 11.010300 12.182504 12.310697 11.291806 10.020981 44 H 7.008358 8.169315 8.490717 7.734585 6.499973 45 H 5.359780 6.452277 6.740544 6.028915 4.845880 46 H 6.428515 7.414010 7.283322 6.127304 4.895830 47 H 6.782552 7.935609 8.076586 7.109967 5.797845 48 H 7.827466 8.928355 8.918351 7.807309 6.525292 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403753 1.386512 0.000000 29 C 2.823917 2.432182 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391292 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384655 32 H 5.544935 5.476067 6.264556 7.039008 7.093004 33 H 3.034810 3.512303 3.880272 3.869267 3.431325 34 H 3.200382 3.616125 5.002240 5.883803 5.639677 35 H 2.741191 4.020844 4.968495 5.019562 4.063746 36 H 7.287556 8.329518 9.607617 10.007306 9.163315 37 H 8.326111 9.169413 10.532894 11.146678 10.470435 38 H 10.063570 10.683278 12.069447 12.867083 12.364939 39 H 8.202711 8.286522 9.589986 10.701483 10.643143 40 H 5.939801 6.211914 7.563700 8.552712 8.362270 41 H 2.150336 1.082305 2.147359 3.406035 3.873951 42 H 3.906884 3.405267 2.144583 1.083284 2.166298 43 H 3.409860 3.874791 3.381456 2.166817 1.083626 44 H 2.741292 3.983130 4.909232 4.960299 4.027790 45 H 3.456948 4.471119 5.687878 6.111812 5.415215 46 H 3.349262 3.698039 4.806175 5.522574 5.295064 47 H 4.009002 4.733393 5.660677 5.994463 5.439582 48 H 2.668685 3.179056 3.942087 4.286194 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393512 0.000000 33 H 2.978184 4.163944 0.000000 34 H 4.435484 4.928652 4.897667 0.000000 35 H 2.794230 7.125446 4.732079 3.525415 0.000000 36 H 7.802094 8.839719 8.524961 5.300994 5.200424 37 H 9.088659 8.481665 9.249766 5.693079 6.803301 38 H 11.008804 9.237530 10.896774 7.073195 8.938357 39 H 9.476078 7.437689 9.508799 5.044941 8.090179 40 H 7.150037 6.496163 7.571686 2.796135 5.628832 41 H 3.371672 5.128942 4.093409 3.183354 4.515383 42 H 3.388311 7.799635 4.631085 6.936515 6.026692 43 H 2.134224 7.888198 3.954002 6.557566 4.531523 44 H 2.794348 5.163899 2.704149 3.625328 2.586086 45 H 4.097223 4.597399 3.802831 2.518781 3.093418 46 H 4.291476 7.307747 6.166847 2.638689 3.062681 47 H 4.444629 8.538651 6.761871 3.911798 2.516200 48 H 3.115911 7.775889 5.644795 3.736512 2.484340 36 37 38 39 40 36 H 0.000000 37 H 2.307166 0.000000 38 H 4.710538 2.465337 0.000000 39 H 6.291968 4.959199 4.300407 0.000000 40 H 4.750654 4.297055 4.959205 2.480374 0.000000 41 H 8.262560 8.872405 10.181841 7.468420 5.552271 42 H 11.069539 12.229790 13.941329 11.687617 9.578412 43 H 9.649559 11.089934 13.089036 11.590463 9.267719 44 H 5.959241 7.005704 8.971364 8.264057 6.072793 45 H 4.826539 5.466975 7.273258 6.602244 4.538084 46 H 5.805968 6.864284 8.441803 6.355313 4.009959 47 H 5.389096 6.971803 8.869918 7.526324 5.130800 48 H 6.710927 8.106936 9.920497 8.073246 5.681849 41 42 43 44 45 41 H 0.000000 42 H 4.286698 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476705 5.957375 4.500022 0.000000 45 H 4.551782 7.167046 6.063529 1.778650 0.000000 46 H 3.526560 6.486302 6.131792 4.755644 4.373536 47 H 4.898599 6.915766 6.024327 4.920839 4.846707 48 H 3.518240 5.189462 4.628741 4.444705 4.750105 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775671 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722629 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9451119540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000118 0.000031 -0.000025 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= -0.00 deg. B after Tr= -0.000188 0.000035 -0.000018 Rot= 1.000000 -0.000001 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2947 2741. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000620 -0.000002779 -0.000001261 2 9 -0.000000907 -0.000001518 -0.000000455 3 9 0.000001708 0.000003835 0.000001035 4 8 0.000001117 0.000000496 0.000000585 5 7 -0.000002623 0.000002584 0.000000904 6 7 -0.000002081 0.000000988 0.000002515 7 7 -0.000004183 0.000002549 0.000002839 8 7 0.000000187 -0.000000595 -0.000000765 9 7 0.000000537 0.000001619 -0.000000430 10 6 -0.000003240 0.000002765 0.000001697 11 6 -0.000003575 0.000000518 0.000001547 12 6 -0.000001335 -0.000000882 0.000000193 13 6 -0.000001162 0.000000517 0.000000315 14 6 0.000002279 -0.000000820 -0.000000568 15 6 0.000001882 -0.000000499 -0.000000840 16 6 0.000000411 -0.000003812 -0.000000830 17 6 -0.000000329 -0.000004654 -0.000001676 18 6 0.000000580 -0.000001298 -0.000000672 19 6 0.000002199 0.000000211 0.000001201 20 6 0.000000516 -0.000001112 -0.000000854 21 6 0.000000198 -0.000002034 -0.000001043 22 6 -0.000000636 -0.000000926 -0.000001145 23 6 0.000000969 -0.000000061 -0.000000374 24 6 0.000000683 0.000001283 -0.000000776 25 6 0.000001535 -0.000000197 -0.000000366 26 6 0.000000299 0.000000401 -0.000000346 27 6 0.000001376 0.000001294 0.000000866 28 6 0.000000113 0.000002540 0.000001127 29 6 0.000001229 0.000001960 -0.000000124 30 6 -0.000000055 0.000000099 0.000000987 31 6 -0.000001049 -0.000000003 -0.000000386 32 1 -0.000003309 0.000003608 0.000002862 33 1 -0.000002626 0.000001428 0.000001341 34 1 0.000000377 0.000000972 -0.000000203 35 1 0.000000058 -0.000001856 -0.000001265 36 1 -0.000000269 -0.000004317 -0.000001891 37 1 -0.000000721 -0.000002948 -0.000000991 38 1 -0.000000374 -0.000001807 -0.000000455 39 1 0.000002327 0.000001700 0.000000090 40 1 0.000001974 0.000000618 -0.000000302 41 1 0.000001013 0.000002833 0.000000785 42 1 0.000000432 0.000002029 0.000000993 43 1 -0.000000882 -0.000000389 0.000000086 44 1 -0.000002641 -0.000000988 0.000000161 45 1 -0.000001510 -0.000000581 0.000000324 46 1 0.000003080 -0.000000011 -0.000000960 47 1 0.000003002 -0.000001956 -0.000001921 48 1 0.000002804 -0.000000805 -0.000001554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004654 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001068 RMS 0.000000280 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 25 27 32 37 38 39 40 44 53 55 58 62 69 72 73 76 77 78 DE= -1.81D-10 DEPred=-4.19D-10 R= 4.32D-01 Trust test= 4.32D-01 RLast= 4.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00267 0.00372 0.00457 0.00661 Eigenvalues --- 0.00732 0.00950 0.01021 0.01388 0.01635 Eigenvalues --- 0.01727 0.01829 0.01941 0.02091 0.02110 Eigenvalues --- 0.02151 0.02157 0.02182 0.02194 0.02203 Eigenvalues --- 0.02211 0.02217 0.02233 0.02241 0.02256 Eigenvalues --- 0.02264 0.02276 0.02304 0.02310 0.02419 Eigenvalues --- 0.02496 0.02814 0.03450 0.04458 0.04784 Eigenvalues --- 0.04911 0.05139 0.05458 0.05536 0.05664 Eigenvalues --- 0.05870 0.06042 0.06640 0.06900 0.07622 Eigenvalues --- 0.07816 0.08451 0.08845 0.09438 0.12646 Eigenvalues --- 0.14888 0.15366 0.15745 0.15863 0.15941 Eigenvalues --- 0.15981 0.16000 0.16001 0.16006 0.16008 Eigenvalues --- 0.16025 0.16071 0.16121 0.17024 0.17623 Eigenvalues --- 0.18937 0.19894 0.20984 0.21975 0.22021 Eigenvalues --- 0.22872 0.22897 0.23053 0.23789 0.24112 Eigenvalues --- 0.24505 0.24715 0.24934 0.24965 0.24978 Eigenvalues --- 0.25285 0.25670 0.25931 0.26492 0.27383 Eigenvalues --- 0.29199 0.29455 0.29838 0.30591 0.31833 Eigenvalues --- 0.32903 0.33521 0.34169 0.34520 0.34613 Eigenvalues --- 0.34686 0.34740 0.35029 0.35373 0.35461 Eigenvalues --- 0.35489 0.35520 0.35523 0.35545 0.35588 Eigenvalues --- 0.35737 0.35908 0.36097 0.36254 0.37514 Eigenvalues --- 0.38799 0.39040 0.40558 0.42502 0.42738 Eigenvalues --- 0.43076 0.43634 0.45833 0.46025 0.46310 Eigenvalues --- 0.46908 0.47048 0.47274 0.47562 0.47848 Eigenvalues --- 0.48063 0.49242 0.50687 0.51244 0.52158 Eigenvalues --- 0.52972 0.53652 0.54276 0.56271 0.59917 Eigenvalues --- 0.65127 0.65833 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.42597163D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65486 0.34514 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94822 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87997 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78612 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56203 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 -0.00000 -0.00001 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14298 0.00000 0.00000 0.00000 0.00001 2.14299 A14 2.21344 -0.00000 -0.00000 -0.00000 -0.00001 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92782 0.00000 0.00001 0.00000 0.00001 1.92783 A29 1.88703 -0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91094 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 0.00000 1.89426 A39 1.98768 -0.00000 -0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 -0.00000 0.00000 -0.00000 2.20438 A48 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 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 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.217566D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941703 6.658604 2 9 0 -2.021700 10.798213 2.891775 3 9 0 2.340166 9.548762 -0.065737 4 8 0 1.107784 8.410817 4.429562 5 7 0 1.137113 11.162264 5.060785 6 7 0 2.176239 10.890433 5.875291 7 7 0 2.718740 12.534295 4.423063 8 7 0 -0.480994 7.355506 6.489420 9 7 0 3.709319 4.232296 12.048006 10 6 0 3.097565 11.737435 5.457417 11 6 0 1.479971 12.138124 4.199630 12 6 0 -0.086322 10.389868 5.134535 13 6 0 -0.045580 9.171311 4.177168 14 6 0 -1.328649 8.303230 4.362003 15 6 0 -1.298309 7.074205 3.443601 16 6 0 -1.460451 7.856829 5.794845 17 6 0 -2.194783 7.253687 8.031972 18 6 0 -0.875197 7.013580 7.768239 19 6 0 2.936686 4.705245 11.327125 20 6 0 0.108125 6.427772 8.697545 21 6 0 -0.141855 6.379986 10.075018 22 6 0 0.780149 5.813322 10.940733 23 6 0 1.975526 5.291959 10.432130 24 6 0 2.241559 5.342678 9.059764 25 6 0 1.310145 5.908416 8.201737 26 6 0 0.055297 9.666600 2.739412 27 6 0 1.169652 9.361774 1.958933 28 6 0 1.256990 9.855264 0.666163 29 6 0 0.273917 10.652380 0.102187 30 6 0 -0.842610 10.962891 0.872022 31 6 0 -0.929583 10.468173 2.162355 32 1 0 4.074015 11.786716 5.917622 33 1 0 0.802418 12.521197 3.448694 34 1 0 0.991279 7.991013 5.300424 35 1 0 -2.195757 8.921213 4.114650 36 1 0 -2.751475 7.047882 8.934015 37 1 0 -1.055103 6.803962 10.478672 38 1 0 0.585993 5.779366 12.006707 39 1 0 3.170510 4.938082 8.674138 40 1 0 1.505531 5.945681 7.136336 41 1 0 1.963380 8.748356 2.365257 42 1 0 0.385681 11.017524 -0.911560 43 1 0 -1.644746 11.582271 0.488368 44 1 0 -0.932481 11.037359 4.898127 45 1 0 -0.174726 10.048378 6.167506 46 1 0 -0.407977 6.477756 3.652737 47 1 0 -2.184005 6.456654 3.607626 48 1 0 -1.277946 7.380581 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820211 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664638 4.225887 4.798062 0.000000 5 N 5.452966 3.849057 5.507445 2.823078 0.000000 6 N 5.976533 5.150977 6.092845 3.062716 1.347997 7 N 7.640035 5.275471 5.404262 4.426997 2.188767 8 N 2.555762 5.212394 7.465881 2.807295 4.376148 9 N 9.344696 12.640902 13.299705 9.070210 10.171625 10 C 7.251152 5.802718 5.989087 4.010250 2.081228 11 C 6.587508 3.970837 5.063407 3.752893 1.345897 12 C 4.073177 2.990385 5.799839 2.416510 1.448734 13 C 4.022436 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977722 5.883573 2.439742 3.839578 15 C 3.722839 3.833541 5.628266 2.923684 5.025813 16 C 1.735085 4.170678 7.187054 2.960866 4.267562 17 C 1.717396 6.246218 9.560649 5.022275 5.933504 18 C 2.539891 6.278361 8.839507 4.126893 5.347082 19 C 8.189896 11.526707 12.394062 8.040679 9.175978 20 C 3.984999 7.572573 9.566487 4.811180 6.058074 21 C 4.697757 8.640227 10.910384 6.128380 7.046168 22 C 6.072623 9.873460 11.727298 7.017810 7.956908 23 C 6.756354 10.156457 11.333956 6.819903 8.000924 24 C 6.293368 9.272665 10.048663 5.669011 7.146972 25 C 4.977359 7.950283 9.091984 4.531254 6.123597 26 C 5.238761 2.370164 3.619858 2.354003 2.965824 27 C 6.417256 3.621917 2.346136 2.648047 3.586685 28 C 7.574841 4.073366 1.342718 4.033840 4.586428 29 C 7.798148 3.615651 2.348522 4.944302 5.058931 30 C 6.863496 2.344520 3.606829 4.793038 4.637325 31 C 5.543783 1.354142 4.062138 3.677473 3.626830 32 H 8.053000 6.876819 6.619310 4.733873 3.122420 33 H 6.741856 3.354770 4.852965 4.236812 2.134843 34 H 4.181186 4.770745 5.748196 0.973760 3.183635 35 H 2.831888 2.246964 6.200326 3.357537 4.126198 36 H 2.453792 7.148861 10.638362 6.086178 6.859386 37 H 4.418927 8.628404 11.412551 6.622068 7.290687 38 H 6.772908 10.727109 12.768296 8.038030 8.804838 39 H 7.120559 9.733237 9.916312 5.859279 7.478735 40 H 4.917200 7.348790 8.096213 3.682624 5.626401 41 H 6.584176 4.512206 2.586957 2.259941 3.711541 42 H 8.830673 4.506544 2.587024 5.986981 6.021171 43 H 7.284434 2.556014 4.507962 5.759128 5.368626 44 H 4.099367 2.295438 6.129117 3.358713 2.079730 45 H 3.528875 3.834577 6.740001 2.710514 2.046093 46 H 4.207827 4.674346 5.550712 2.576375 5.129768 47 H 3.481444 4.403171 6.597184 3.915380 5.940056 48 H 4.618362 3.532681 4.883504 3.300179 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464723 6.428684 0.000000 9 N 9.207798 11.315661 7.629616 0.000000 10 C 1.319421 1.359553 5.750862 10.006858 0.000000 11 C 2.202126 1.319630 5.653489 11.360858 2.087868 12 C 2.432791 3.601824 3.346465 10.005931 3.472367 13 C 3.282603 4.360228 2.972076 10.022136 4.254808 14 C 4.611714 5.855510 2.478427 10.051281 5.708333 15 C 5.705190 6.848986 3.166093 10.353191 6.717505 16 C 4.736533 6.420756 1.301190 8.886269 5.995704 17 C 6.081368 8.065467 2.308010 7.753434 7.398735 18 C 5.284365 7.388159 1.381191 6.860738 6.590717 19 C 8.279935 10.440671 6.489053 1.157718 9.161389 20 C 5.670763 7.897856 2.466489 5.386493 6.901282 21 C 6.584482 8.831937 3.731376 4.830817 7.779353 22 C 7.306492 9.560838 4.876782 3.507953 8.398350 23 C 7.221357 9.439952 5.083079 2.596146 8.218936 24 C 6.397087 8.570067 4.250934 3.509538 7.389355 25 C 5.566235 7.756597 2.869543 4.833135 6.686077 26 C 3.978681 4.260550 4.437490 11.381277 4.575074 27 C 4.322947 4.305404 5.222552 11.599605 4.647580 28 C 5.389955 4.840271 6.571126 12.929735 5.466845 29 C 6.083110 5.309306 7.227448 13.990070 6.150514 30 C 5.843920 5.269005 6.685742 13.817510 6.095141 31 C 4.859046 4.763394 5.349151 12.575042 5.355967 32 H 2.099207 2.151594 6.380492 9.735701 1.080589 33 H 3.230348 2.149850 6.130051 12.292441 3.149119 34 H 3.184532 4.939160 1.996288 8.188135 4.300786 35 H 5.108037 6.107517 3.321353 10.945045 6.144379 36 H 6.957253 8.965081 3.350487 7.704954 8.263771 37 H 6.952118 9.151449 4.067915 5.637019 8.172932 38 H 8.139175 10.377348 5.836364 3.485727 9.203249 39 H 6.652263 8.716547 4.893916 3.488758 7.522221 40 H 5.146908 7.227971 2.520394 5.649502 6.236806 41 H 4.117540 4.374753 4.992365 10.825836 4.447743 42 H 7.020227 6.016806 8.302770 15.001208 6.959630 43 H 6.640595 5.952158 7.431856 14.707596 6.870592 44 H 3.261990 3.974659 4.036346 10.907610 4.128460 45 H 2.514256 4.194641 2.729283 9.137444 3.750337 46 H 5.575808 6.859404 2.970277 9.616380 6.573425 47 H 6.619096 7.851087 3.465966 10.531812 7.694372 48 H 6.029972 6.829785 4.171007 11.311878 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550191 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825263 3.914305 2.550549 1.534563 0.000000 16 C 5.433256 2.956438 2.519246 1.506547 2.483373 17 C 7.214456 4.761972 4.812054 3.914128 4.678571 18 C 6.674034 4.354083 4.270815 3.670322 4.345710 19 C 10.400523 8.933179 8.942121 8.924769 9.257273 20 C 7.397385 5.332077 5.290031 4.937467 5.477212 21 C 8.384906 6.363223 6.525748 6.143768 6.767201 22 C 9.270131 7.443619 7.596296 7.343456 7.881421 23 C 9.271441 7.635733 7.632745 7.538685 7.920476 24 C 8.389219 6.804452 6.612804 6.601530 6.860768 25 C 7.406413 5.607251 5.355523 5.238504 5.550041 26 C 3.204740 2.505951 1.524018 2.531183 3.008096 27 C 3.581220 3.566357 2.536460 3.624468 3.678048 28 C 4.212667 4.696450 3.806789 4.770070 4.688070 29 C 4.522283 5.052051 4.347542 5.121792 5.142011 30 C 4.224752 4.366846 3.843047 4.414748 4.684288 31 C 3.570038 3.090482 2.553975 3.112023 3.646446 32 H 3.131142 4.457894 5.180790 6.613880 7.562434 33 H 1.081540 2.859106 3.531503 4.813193 5.838048 34 H 4.318460 2.635005 1.931291 2.521940 3.087157 35 H 4.885357 2.765290 2.165576 1.093144 2.160361 36 H 8.138187 5.719087 5.870129 4.950114 5.679527 37 H 8.620107 6.508230 6.806793 6.303671 7.044459 38 H 10.108583 8.302740 8.556042 8.275098 8.863069 39 H 8.644058 7.270331 6.963203 7.082454 7.203602 40 H 6.853557 5.127572 4.644061 4.613841 4.771936 41 H 3.884473 3.816378 2.738217 3.875898 3.821547 42 H 5.345790 6.096885 5.430437 6.173879 6.111711 43 H 4.883267 5.043549 4.687996 5.084986 5.401489 44 H 2.742171 1.091383 2.188266 2.814221 4.237459 45 H 3.313245 1.091540 2.178846 2.763498 4.186622 46 H 5.991928 4.195689 2.767959 2.164035 1.091870 47 H 6.786331 4.711889 3.502371 2.170383 1.092123 48 H 5.787556 4.240165 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228776 0.000000 21 C 4.715892 3.025211 2.502091 3.721551 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420962 23 C 6.315767 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938566 3.764853 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723077 1.400146 26 C 3.861144 6.236682 5.761375 10.327936 6.781751 27 C 4.888407 7.255705 6.591165 10.609839 7.425906 28 C 6.138535 8.540380 7.941088 11.958269 8.807422 29 C 6.574914 8.973689 8.563276 12.979137 9.578882 30 C 5.853506 8.176273 7.947071 12.757366 9.094504 31 C 4.505100 6.810731 6.585068 11.495755 7.753089 32 H 6.788918 8.019767 7.120556 8.983511 7.223194 33 H 5.690460 7.598442 7.197688 11.301057 8.072317 34 H 2.504684 4.260986 3.244876 7.134564 3.842410 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489345 1.079789 2.209215 6.600765 2.935603 37 H 4.817787 2.736323 2.724473 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405781 39 H 6.185080 5.878841 4.636388 2.673430 3.405573 40 H 3.774802 4.025588 2.684692 4.598869 2.150006 41 H 4.927425 7.185820 6.345013 9.879734 6.994637 42 H 7.640292 10.040519 9.641592 14.004924 10.652593 43 H 6.486261 8.714651 8.629118 13.629441 9.850482 44 H 3.346435 5.072530 4.942836 9.818255 6.063557 45 H 2.568044 3.920097 3.501858 8.053050 4.426046 46 H 2.756478 4.792958 4.176453 8.557149 5.071385 47 H 2.695913 4.495577 4.397027 9.427597 5.582291 48 H 3.437557 5.712126 5.400464 10.232177 6.522798 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090370 9.055534 7.963849 6.748006 27 C 8.745395 9.665192 9.434400 8.229454 7.135686 28 C 10.127235 11.051310 10.803434 9.580467 8.506780 29 C 10.857420 11.880523 11.761689 10.597299 9.443605 30 C 10.304815 11.424987 11.467216 10.398942 9.160065 31 C 8.941142 10.082199 10.179491 9.159754 7.891888 32 H 8.018119 8.471283 8.183295 7.399768 6.885533 33 H 9.083738 10.056178 10.119608 9.224227 8.159539 34 H 5.164896 6.049793 5.881161 4.765450 3.585597 35 H 6.797230 8.069102 8.395335 7.546512 6.170298 36 H 2.925421 4.245400 5.260433 5.277681 4.281515 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335562 9.140746 8.776177 7.516146 6.523532 42 H 11.936915 12.950527 12.805820 11.622197 10.488556 43 H 11.010282 12.182480 12.310679 11.291799 10.020982 44 H 7.008310 8.169256 8.490661 7.734541 6.499943 45 H 5.359741 6.452222 6.740484 6.028863 4.845846 46 H 6.428536 7.414041 7.283363 6.127347 4.895865 47 H 6.782582 7.935650 8.076638 7.110019 5.797889 48 H 7.827480 8.928376 8.918381 7.807342 6.525320 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544909 5.476028 6.264501 7.038946 7.092952 33 H 3.034798 3.512294 3.880247 3.869225 3.431279 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020844 4.968499 5.019571 4.063753 36 H 7.287576 8.329532 9.607631 10.007327 9.163340 37 H 8.326093 9.169399 10.532880 11.146661 10.470414 38 H 10.063548 10.683261 12.069430 12.867061 12.364912 39 H 8.202708 8.286522 9.589990 10.701486 10.643142 40 H 5.939811 6.211924 7.563713 8.552727 8.362284 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983141 4.909241 4.960307 4.027796 45 H 3.456949 4.471115 5.687872 6.111808 5.415215 46 H 3.349255 3.698032 4.806173 5.522578 5.295065 47 H 4.008993 4.733384 5.660671 5.994464 5.439581 48 H 2.668672 3.179042 3.942080 4.286196 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393480 0.000000 33 H 2.978154 4.163943 0.000000 34 H 4.435483 4.928647 4.897667 0.000000 35 H 2.794233 7.125438 4.732065 3.525413 0.000000 36 H 7.802120 8.839824 8.525027 5.301009 5.200430 37 H 9.088638 8.481678 9.249743 5.693068 6.803280 38 H 11.008777 9.237506 10.896730 7.073180 8.938339 39 H 9.476075 7.437640 9.508773 5.044936 8.090185 40 H 7.150049 6.496158 7.571690 2.796142 5.628846 41 H 3.371672 5.128909 4.093409 3.183355 4.515383 42 H 3.388312 7.799564 4.631038 6.936516 6.026701 43 H 2.134222 7.888145 3.953951 6.557564 4.531530 44 H 2.794357 5.163904 2.704165 3.625316 2.586074 45 H 4.097228 4.597398 3.802839 2.518760 3.093426 46 H 4.291473 7.307737 6.166836 2.638700 3.062679 47 H 4.444622 8.538645 6.761854 3.911810 2.516200 48 H 3.115905 7.775863 5.644770 3.736517 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750641 4.297057 4.959206 2.480373 0.000000 41 H 8.262569 8.872396 10.181830 7.468422 5.552280 42 H 11.069560 12.229773 13.941307 11.687621 9.578428 43 H 9.649585 11.089910 13.089005 11.590461 9.267733 44 H 5.959283 7.005652 8.971297 8.264017 6.072780 45 H 4.826612 5.466941 7.273199 6.602192 4.538063 46 H 5.805939 6.864297 8.441833 6.355363 4.009997 47 H 5.389063 6.971823 8.869959 7.526383 5.130845 48 H 6.710911 8.106942 9.920517 8.073286 5.681882 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957382 4.500025 0.000000 45 H 4.551775 7.167041 6.063530 1.778651 0.000000 46 H 3.526551 6.486308 6.131795 4.755636 4.373535 47 H 4.898590 6.915769 6.024327 4.920829 4.846718 48 H 3.518226 5.189466 4.628744 4.444699 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458893921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000075 -0.000017 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1826. 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 3.11D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000217 -0.000003670 -0.000001784 2 9 -0.000001186 -0.000001559 -0.000000284 3 9 0.000001425 0.000003816 0.000001398 4 8 0.000000529 0.000001186 0.000000345 5 7 -0.000002232 0.000000664 0.000001362 6 7 -0.000002644 0.000001732 0.000001627 7 7 -0.000003583 0.000002910 0.000002312 8 7 0.000000629 -0.000001371 -0.000000522 9 7 0.000001227 0.000001220 0.000000284 10 6 -0.000003423 0.000002599 0.000002399 11 6 -0.000002905 0.000001711 0.000001533 12 6 -0.000001806 -0.000000085 0.000000467 13 6 0.000000391 -0.000000088 0.000000022 14 6 0.000000553 -0.000001420 -0.000001004 15 6 0.000002409 -0.000001055 -0.000001347 16 6 0.000000575 -0.000001731 -0.000001097 17 6 0.000000292 -0.000003206 -0.000001528 18 6 0.000000453 -0.000002063 -0.000001084 19 6 0.000001123 0.000000659 0.000000035 20 6 0.000000580 -0.000001279 -0.000000847 21 6 -0.000000069 -0.000001888 -0.000001007 22 6 -0.000000004 -0.000001299 -0.000000591 23 6 0.000000891 0.000000071 -0.000000234 24 6 0.000001552 0.000000756 -0.000000201 25 6 0.000001099 0.000000201 -0.000000421 26 6 0.000000028 0.000000604 0.000000283 27 6 0.000000735 0.000002013 0.000000694 28 6 0.000001209 0.000002424 0.000000664 29 6 0.000000323 0.000001607 0.000000702 30 6 -0.000000290 0.000000329 0.000000116 31 6 -0.000000197 -0.000000256 0.000000040 32 1 -0.000003502 0.000003626 0.000002813 33 1 -0.000003032 0.000001046 0.000001508 34 1 0.000000663 0.000000678 0.000000097 35 1 0.000000185 -0.000002048 -0.000001077 36 1 -0.000000134 -0.000004148 -0.000001970 37 1 -0.000000620 -0.000003019 -0.000001220 38 1 -0.000000342 -0.000001880 -0.000000728 39 1 0.000002130 0.000001795 0.000000189 40 1 0.000001811 0.000000656 -0.000000215 41 1 0.000001253 0.000002623 0.000000861 42 1 0.000000508 0.000002076 0.000000813 43 1 -0.000000725 -0.000000407 0.000000046 44 1 -0.000002202 -0.000001100 0.000000203 45 1 -0.000001882 -0.000000742 0.000000230 46 1 0.000002901 -0.000000146 -0.000000988 47 1 0.000002957 -0.000001913 -0.000001834 48 1 0.000002566 -0.000000626 -0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004148 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000078 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 38 73 77 78 79 DE= -1.33D-10 DEPred=-1.22D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00260 0.00374 0.00454 0.00553 Eigenvalues --- 0.00755 0.00983 0.01060 0.01434 0.01630 Eigenvalues --- 0.01721 0.01836 0.01950 0.02098 0.02114 Eigenvalues --- 0.02152 0.02155 0.02182 0.02196 0.02203 Eigenvalues --- 0.02211 0.02219 0.02233 0.02241 0.02247 Eigenvalues --- 0.02261 0.02274 0.02307 0.02313 0.02428 Eigenvalues --- 0.02497 0.03050 0.03481 0.04411 0.04645 Eigenvalues --- 0.04980 0.05219 0.05473 0.05563 0.05665 Eigenvalues --- 0.05937 0.06152 0.06609 0.07088 0.07748 Eigenvalues --- 0.08272 0.08386 0.09045 0.09581 0.12669 Eigenvalues --- 0.15162 0.15634 0.15844 0.15900 0.15962 Eigenvalues --- 0.15982 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16052 0.16098 0.16193 0.17180 0.18324 Eigenvalues --- 0.19110 0.20036 0.21124 0.21996 0.22048 Eigenvalues --- 0.22900 0.22986 0.23376 0.23756 0.24409 Eigenvalues --- 0.24491 0.24673 0.24924 0.24974 0.25065 Eigenvalues --- 0.25104 0.25872 0.26102 0.26439 0.27065 Eigenvalues --- 0.29332 0.29623 0.30103 0.30617 0.31983 Eigenvalues --- 0.33207 0.33483 0.34293 0.34554 0.34599 Eigenvalues --- 0.34732 0.34806 0.35077 0.35377 0.35477 Eigenvalues --- 0.35496 0.35517 0.35550 0.35581 0.35609 Eigenvalues --- 0.35750 0.35930 0.36163 0.36262 0.38934 Eigenvalues --- 0.39010 0.39402 0.40454 0.42556 0.42840 Eigenvalues --- 0.43749 0.43991 0.45835 0.46112 0.46530 Eigenvalues --- 0.46929 0.47069 0.47232 0.47704 0.47871 Eigenvalues --- 0.48107 0.49589 0.50370 0.52004 0.52608 Eigenvalues --- 0.53530 0.53977 0.55021 0.56631 0.60629 Eigenvalues --- 0.65164 0.68237 1.30138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-9.23511281D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51452844D-03 Quartic linear search produced a step of -0.12903. Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 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1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94492 0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 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 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.286504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962853 7.941725 6.658615 2 9 0 -2.021703 10.798203 2.891768 3 9 0 2.340173 9.548757 -0.065732 4 8 0 1.107789 8.410828 4.429570 5 7 0 1.137108 11.162281 5.060777 6 7 0 2.176231 10.890465 5.875290 7 7 0 2.718728 12.534314 4.423045 8 7 0 -0.480990 7.355510 6.489425 9 7 0 3.709305 4.232250 12.047999 10 6 0 3.097554 11.737467 5.457410 11 6 0 1.479963 12.138132 4.199612 12 6 0 -0.086325 10.389879 5.134532 13 6 0 -0.045577 9.171317 4.177171 14 6 0 -1.328644 8.303234 4.362008 15 6 0 -1.298301 7.074206 3.443611 16 6 0 -1.460446 7.856838 5.794852 17 6 0 -2.194776 7.253705 8.031982 18 6 0 -0.875193 7.013587 7.768246 19 6 0 2.936676 4.705208 11.327119 20 6 0 0.108127 6.427770 8.697549 21 6 0 -0.141853 6.379979 10.075022 22 6 0 0.780147 5.813303 10.940734 23 6 0 1.975521 5.291935 10.432128 24 6 0 2.241554 5.342661 9.059762 25 6 0 1.310144 5.908409 8.201738 26 6 0 0.055299 9.666600 2.739413 27 6 0 1.169658 9.361774 1.958937 28 6 0 1.256995 9.855258 0.666164 29 6 0 0.273918 10.652366 0.102183 30 6 0 -0.842611 10.962876 0.872015 31 6 0 -0.929583 10.468165 2.162350 32 1 0 4.074002 11.786760 5.917619 33 1 0 0.802411 12.521192 3.448668 34 1 0 0.991284 7.991023 5.300431 35 1 0 -2.195754 8.921215 4.114653 36 1 0 -2.751467 7.047905 8.934026 37 1 0 -1.055098 6.803957 10.478678 38 1 0 0.585990 5.779341 12.006708 39 1 0 3.170503 4.938061 8.674134 40 1 0 1.505529 5.945679 7.136338 41 1 0 1.963388 8.748363 2.365266 42 1 0 0.385681 11.017505 -0.911566 43 1 0 -1.644750 11.582250 0.488356 44 1 0 -0.932487 11.037364 4.898122 45 1 0 -0.174724 10.048394 6.167505 46 1 0 -0.407968 6.477760 3.652748 47 1 0 -2.183996 6.456654 3.607638 48 1 0 -1.277940 7.380578 2.395342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820204 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664636 4.225886 4.798062 0.000000 5 N 5.452958 3.849057 5.507442 2.823079 0.000000 6 N 5.976525 5.150977 6.092849 3.062724 1.347996 7 N 7.640027 5.275470 5.404255 4.426997 2.188767 8 N 2.555762 5.212396 7.465881 2.807297 4.376161 9 N 9.344697 12.640916 13.299708 9.070218 10.171666 10 C 7.251144 5.802717 5.989088 4.010255 2.081227 11 C 6.587499 3.970835 5.063396 3.752891 1.345897 12 C 4.073169 2.990386 5.799838 2.416510 1.448734 13 C 4.022432 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977719 5.883573 2.439743 3.839578 15 C 3.722845 3.833535 5.628266 2.923687 5.025813 16 C 1.735085 4.170676 7.187054 2.960866 4.267564 17 C 1.717396 6.246216 9.560648 5.022274 5.933504 18 C 2.539891 6.278363 8.839507 4.126894 5.347093 19 C 8.189897 11.526720 12.394065 8.040686 9.176017 20 C 3.985000 7.572579 9.566487 4.811183 6.058094 21 C 4.697757 8.640236 10.910385 6.128383 7.046191 22 C 6.072624 9.873471 11.727301 7.017815 7.956939 23 C 6.756355 10.156467 11.333957 6.819909 8.000958 24 C 6.293369 9.272672 10.048662 5.669017 7.147004 25 C 4.977359 7.950287 9.091983 4.531258 6.123622 26 C 5.238758 2.370164 3.619858 2.354003 2.965823 27 C 6.417254 3.621917 2.346136 2.648047 3.586683 28 C 7.574839 4.073367 1.342717 4.033840 4.586426 29 C 7.798145 3.615651 2.348522 4.944301 5.058929 30 C 6.863492 2.344520 3.606829 4.793037 4.637324 31 C 5.543779 1.354142 4.062138 3.677473 3.626828 32 H 8.052993 6.876819 6.619314 4.733880 3.122419 33 H 6.741846 3.354765 4.852946 4.236805 2.134843 34 H 4.181184 4.770745 5.748195 0.973760 3.183642 35 H 2.831887 2.246960 6.200327 3.357538 4.126196 36 H 2.453792 7.148859 10.638360 6.086177 6.859385 37 H 4.418928 8.628414 11.412554 6.622071 7.290707 38 H 6.772908 10.727123 12.768299 8.038036 8.804870 39 H 7.120559 9.733243 9.916311 5.859285 7.478767 40 H 4.917200 7.348791 8.096210 3.682628 5.626422 41 H 6.584175 4.512206 2.586957 2.259941 3.711539 42 H 8.830671 4.506544 2.587024 5.986981 6.021169 43 H 7.284429 2.556015 4.507962 5.759128 5.368625 44 H 4.099354 2.295441 6.129119 3.358714 2.079731 45 H 3.528867 3.834579 6.739999 2.710513 2.046093 46 H 4.207834 4.674341 5.550712 2.576378 5.129770 47 H 3.481453 4.403165 6.597185 3.915383 5.940057 48 H 4.618367 3.532673 4.883505 3.300182 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464739 6.428696 0.000000 9 N 9.207848 11.315715 7.629617 0.000000 10 C 1.319421 1.359553 5.750876 10.006917 0.000000 11 C 2.202126 1.319630 5.653499 11.360903 2.087867 12 C 2.432790 3.601824 3.346475 10.005959 3.472366 13 C 3.282607 4.360227 2.972080 10.022148 4.254810 14 C 4.611718 5.855509 2.478427 10.051283 5.708335 15 C 5.705197 6.848985 3.166089 10.353180 6.717509 16 C 4.736537 6.420758 1.301190 8.886270 5.995708 17 C 6.081369 8.065468 2.308009 7.753435 7.398736 18 C 5.284378 7.388170 1.381191 6.860739 6.590730 19 C 8.279983 10.440720 6.489054 1.157718 9.161443 20 C 5.670789 7.897879 2.466489 5.386493 6.901308 21 C 6.584508 8.831965 3.731377 4.830818 7.779382 22 C 7.306527 9.560876 4.876783 3.507953 8.398389 23 C 7.221399 9.439994 5.083079 2.596146 8.218982 24 C 6.397129 8.570105 4.250933 3.509539 7.389399 25 C 5.566269 7.756626 2.869543 4.833136 6.686112 26 C 3.978684 4.260547 4.437492 11.381287 4.575075 27 C 4.322951 4.305398 5.222553 11.599611 4.647581 28 C 5.389958 4.840264 6.571127 12.929741 5.466846 29 C 6.083113 5.309301 7.227449 13.990078 6.150514 30 C 5.843921 5.269001 6.685743 13.817521 6.095140 31 C 4.859047 4.763390 5.349153 12.575053 5.355966 32 H 2.099207 2.151594 6.380508 9.735768 1.080589 33 H 3.230348 2.149850 6.130057 12.292480 3.149119 34 H 3.184545 4.939166 1.996291 8.188143 4.300797 35 H 5.108037 6.107514 3.321353 10.945048 6.144378 36 H 6.957252 8.965081 3.350487 7.704954 8.263771 37 H 6.952138 9.151472 4.067917 5.637019 8.172954 38 H 8.139210 10.377387 5.836365 3.485727 9.203289 39 H 6.652309 8.716588 4.893916 3.488759 7.522270 40 H 5.146940 7.227995 2.520392 5.649503 6.236838 41 H 4.117545 4.374748 4.992366 10.825840 4.447744 42 H 7.020230 6.016801 8.302771 15.001216 6.959630 43 H 6.640596 5.952155 7.431857 14.707608 6.870592 44 H 3.261988 3.974661 4.036353 10.907637 4.128459 45 H 2.514252 4.194640 2.729296 9.137473 3.750334 46 H 5.575818 6.859405 2.970272 9.616365 6.573432 47 H 6.619102 7.851086 3.465959 10.531793 7.694376 48 H 6.029979 6.829782 4.171004 11.311868 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756164 2.548380 1.560127 0.000000 15 C 5.825258 3.914306 2.550550 1.534563 0.000000 16 C 5.433256 2.956438 2.519246 1.506546 2.483373 17 C 7.214457 4.761971 4.812053 3.914128 4.678572 18 C 6.674044 4.354091 4.270817 3.670322 4.345707 19 C 10.400564 8.933205 8.942132 8.924770 9.257262 20 C 7.397405 5.332092 5.290036 4.937467 5.477206 21 C 8.384930 6.363240 6.525755 6.143769 6.767196 22 C 9.270163 7.443641 7.596305 7.343458 7.881413 23 C 9.271476 7.635756 7.632754 7.538686 7.920466 24 C 8.389249 6.804473 6.612811 6.601529 6.860757 25 C 7.406436 5.607267 5.355528 5.238502 5.550031 26 C 3.204734 2.505951 1.524018 2.531182 3.008094 27 C 3.581211 3.566356 2.536460 3.624468 3.678049 28 C 4.212657 4.696450 3.806788 4.770071 4.688070 29 C 4.522275 5.052051 4.347541 5.121791 5.142008 30 C 4.224745 4.366846 3.843046 4.414746 4.684283 31 C 3.570033 3.090482 2.553974 3.112021 3.646442 32 H 3.131142 4.457894 5.180794 6.613884 7.562441 33 H 1.081539 2.859106 3.531496 4.813186 5.838037 34 H 4.318463 2.635009 1.931292 2.521940 3.087157 35 H 4.885352 2.765288 2.165576 1.093144 2.160361 36 H 8.138187 5.719085 5.870127 4.950113 5.679529 37 H 8.620129 6.508245 6.806799 6.303674 7.044456 38 H 10.108618 8.302763 8.556052 8.275100 8.863062 39 H 8.644090 7.270352 6.963210 7.082452 7.203589 40 H 6.853575 5.127586 4.644064 4.613838 4.771925 41 H 3.884464 3.816377 2.738217 3.875900 3.821550 42 H 5.345783 6.096885 5.430436 6.173878 6.111707 43 H 4.883262 5.043549 4.687996 5.084983 5.401483 44 H 2.742174 1.091383 2.188267 2.814219 4.237457 45 H 3.313246 1.091540 2.178846 2.763500 4.186623 46 H 5.991924 4.195690 2.767959 2.164035 1.091870 47 H 6.786326 4.711889 3.502371 2.170382 1.092123 48 H 5.787550 4.240165 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790350 24 C 5.539451 4.938567 3.764853 2.455698 2.420779 25 C 4.155194 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761376 10.327945 6.781754 27 C 4.888407 7.255704 6.591166 10.609844 7.425908 28 C 6.138535 8.540379 7.941089 11.958274 8.807424 29 C 6.574913 8.973687 8.563276 12.979144 9.578884 30 C 5.853505 8.176272 7.947072 12.757375 9.094507 31 C 4.505099 6.810730 6.585069 11.495765 7.753093 32 H 6.788922 8.019768 7.120570 8.983572 7.223222 33 H 5.690457 7.598442 7.197695 11.301092 8.072333 34 H 2.504683 4.260984 3.244877 7.134571 3.842413 35 H 2.120529 4.257470 4.328009 9.804908 5.703337 36 H 3.489344 1.079789 2.209214 6.600765 2.935603 37 H 4.817789 2.736322 2.724473 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185079 5.878842 4.636388 2.673430 3.405574 40 H 3.774800 4.025589 2.684692 4.598870 2.150006 41 H 4.927425 7.185819 6.345013 9.879738 6.994637 42 H 7.640291 10.040518 9.641592 14.004931 10.652595 43 H 6.486260 8.714650 8.629119 13.629452 9.850486 44 H 3.346433 5.072527 4.942841 9.818280 6.063569 45 H 2.568047 3.920098 3.501868 8.053078 4.426064 46 H 2.756479 4.792959 4.176450 8.557135 5.071377 47 H 2.695914 4.495579 4.397022 9.427579 5.582280 48 H 3.437557 5.712127 5.400461 10.232167 6.522793 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040641 9.090377 9.055541 7.963854 6.748009 27 C 8.745398 9.665197 9.434404 8.229456 7.135687 28 C 10.127238 11.051315 10.803437 9.580469 8.506781 29 C 10.857425 11.880530 11.761694 10.597301 9.443606 30 C 10.304821 11.424996 11.467223 10.398947 9.160067 31 C 8.941150 10.082208 10.179500 9.159759 7.891892 32 H 8.018149 8.471325 8.183347 7.399820 6.885573 33 H 9.083760 10.056208 10.119638 9.224251 8.159557 34 H 5.164899 6.049798 5.881166 4.765455 3.585601 35 H 6.797233 8.069106 8.395338 7.546512 6.170298 36 H 2.925420 4.245399 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335564 9.140749 8.776179 7.516147 6.523533 42 H 11.936920 12.950534 12.805825 11.622199 10.488556 43 H 11.010290 12.182490 12.310688 11.291804 10.020984 44 H 7.008326 8.169276 8.490683 7.734560 6.499958 45 H 5.359761 6.452246 6.740509 6.028886 4.845865 46 H 6.428528 7.414030 7.283350 6.127333 4.895853 47 H 6.782572 7.935637 8.076622 7.110002 5.797874 48 H 7.827475 8.928369 8.918372 7.807332 6.525311 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544912 5.476033 6.264504 7.038948 7.092953 33 H 3.034785 3.512277 3.880229 3.869209 3.431266 34 H 3.200381 3.616124 5.002240 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019570 4.063752 36 H 7.287574 8.329531 9.607630 10.007325 9.163338 37 H 8.326100 9.169403 10.532884 11.146667 10.470422 38 H 10.063557 10.683267 12.069436 12.867070 12.364923 39 H 8.202712 8.286524 9.589991 10.701487 10.643145 40 H 5.939812 6.211923 7.563711 8.552725 8.362282 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741303 3.983142 4.909244 4.960310 4.027799 45 H 3.456949 4.471113 5.687871 6.111808 5.415216 46 H 3.349253 3.698032 4.806171 5.522574 5.295060 47 H 4.008991 4.733385 5.660671 5.994461 5.439576 48 H 2.668671 3.179044 3.942079 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978143 4.163942 0.000000 34 H 4.435483 4.928660 4.897666 0.000000 35 H 2.794232 7.125438 4.732057 3.525413 0.000000 36 H 7.802118 8.839824 8.525027 5.301007 5.200429 37 H 9.088646 8.481701 9.249765 5.693071 6.803285 38 H 11.008788 9.237549 10.896763 7.073185 8.938344 39 H 9.476079 7.437698 9.508797 5.044942 8.090184 40 H 7.150049 6.496195 7.571701 2.796146 5.628844 41 H 3.371672 5.128914 4.093393 3.183354 4.515384 42 H 3.388311 7.799566 4.631023 6.936516 6.026701 43 H 2.134223 7.888146 3.953942 6.557565 4.531528 44 H 2.794359 5.163903 2.704170 3.625320 2.586070 45 H 4.097229 4.597394 3.802841 2.518763 3.093427 46 H 4.291468 7.307748 6.166826 2.638699 3.062679 47 H 4.444618 8.538653 6.761843 3.911808 2.516200 48 H 3.115899 7.775870 5.644755 3.736517 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750643 4.297056 4.959206 2.480373 0.000000 41 H 8.262568 8.872398 10.181833 7.468423 5.552279 42 H 11.069558 12.229779 13.941316 11.687622 9.578425 43 H 9.649583 11.089919 13.089017 11.590464 9.267732 44 H 5.959278 7.005667 8.971319 8.264036 6.072791 45 H 4.826611 5.466959 7.273224 6.602214 4.538078 46 H 5.805941 6.864292 8.441823 6.355347 4.009985 47 H 5.389065 6.971817 8.869947 7.526365 5.130830 48 H 6.710912 8.106939 9.920511 8.073274 5.681872 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957385 4.500028 0.000000 45 H 4.551772 7.167041 6.063532 1.778651 0.000000 46 H 3.526554 6.486303 6.131788 4.755635 4.373537 47 H 4.898593 6.915765 6.024321 4.920827 4.846720 48 H 3.518231 5.189462 4.628735 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722630 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9452450213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000022 0.000005 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3146 1754. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000093 -0.000003876 -0.000001798 2 9 -0.000000997 -0.000001514 -0.000000376 3 9 0.000001602 0.000003752 0.000001246 4 8 0.000000589 0.000001144 0.000000371 5 7 -0.000002551 0.000000854 0.000001164 6 7 -0.000002594 0.000001682 0.000001503 7 7 -0.000003558 0.000002700 0.000002495 8 7 0.000000672 -0.000001052 -0.000001010 9 7 0.000001216 0.000001332 0.000000235 10 6 -0.000002997 0.000002848 0.000002259 11 6 -0.000003057 0.000001565 0.000001844 12 6 -0.000001611 -0.000000310 0.000000426 13 6 -0.000000254 -0.000000049 0.000000117 14 6 0.000000849 -0.000001118 -0.000000709 15 6 0.000002361 -0.000001024 -0.000001176 16 6 0.000000546 -0.000001847 -0.000001037 17 6 -0.000000061 -0.000003255 -0.000001539 18 6 0.000000361 -0.000002024 -0.000001059 19 6 0.000000955 0.000000730 -0.000000067 20 6 0.000000550 -0.000001263 -0.000000741 21 6 -0.000000070 -0.000002060 -0.000000825 22 6 0.000000163 -0.000001270 -0.000000650 23 6 0.000000928 0.000000053 -0.000000266 24 6 0.000001448 0.000000762 -0.000000114 25 6 0.000001500 0.000000076 -0.000000349 26 6 0.000000139 0.000000677 0.000000135 27 6 0.000000808 0.000001929 0.000000644 28 6 0.000000887 0.000002468 0.000000859 29 6 0.000000391 0.000001672 0.000000675 30 6 -0.000000255 0.000000265 0.000000302 31 6 -0.000000418 -0.000000221 -0.000000059 32 1 -0.000003457 0.000003559 0.000002802 33 1 -0.000003039 0.000001134 0.000001517 34 1 0.000000565 0.000000691 0.000000126 35 1 0.000000299 -0.000002159 -0.000001080 36 1 -0.000000170 -0.000004208 -0.000001875 37 1 -0.000000661 -0.000002985 -0.000001214 38 1 -0.000000334 -0.000001828 -0.000000783 39 1 0.000002045 0.000001837 0.000000212 40 1 0.000001770 0.000000616 -0.000000305 41 1 0.000001211 0.000002596 0.000000828 42 1 0.000000535 0.000002110 0.000000822 43 1 -0.000000696 -0.000000360 0.000000066 44 1 -0.000002218 -0.000001098 0.000000158 45 1 -0.000001953 -0.000000758 0.000000244 46 1 0.000002926 -0.000000181 -0.000001018 47 1 0.000002962 -0.000001945 -0.000001859 48 1 0.000002581 -0.000000646 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000082 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 38 73 77 80 DE= 3.23D-11 DEPred=-1.29D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00104 0.00241 0.00380 0.00517 0.00539 Eigenvalues --- 0.00709 0.00948 0.01005 0.01369 0.01627 Eigenvalues --- 0.01737 0.01830 0.01939 0.02090 0.02104 Eigenvalues --- 0.02151 0.02157 0.02188 0.02191 0.02203 Eigenvalues --- 0.02207 0.02212 0.02233 0.02241 0.02242 Eigenvalues --- 0.02262 0.02271 0.02290 0.02312 0.02426 Eigenvalues --- 0.02496 0.03063 0.03452 0.04213 0.04583 Eigenvalues --- 0.04966 0.05127 0.05530 0.05542 0.05664 Eigenvalues --- 0.05914 0.06091 0.06556 0.07034 0.07667 Eigenvalues --- 0.08078 0.08374 0.08949 0.09597 0.12695 Eigenvalues --- 0.14149 0.15355 0.15737 0.15864 0.15950 Eigenvalues --- 0.15983 0.16000 0.16005 0.16005 0.16007 Eigenvalues --- 0.16031 0.16077 0.16139 0.17069 0.17216 Eigenvalues --- 0.18879 0.19790 0.21031 0.21920 0.22030 Eigenvalues --- 0.22319 0.22917 0.23023 0.23665 0.24010 Eigenvalues --- 0.24552 0.24641 0.24900 0.24962 0.25002 Eigenvalues --- 0.25423 0.25625 0.25929 0.26559 0.27006 Eigenvalues --- 0.28620 0.29348 0.29763 0.30681 0.31379 Eigenvalues --- 0.32809 0.33506 0.34292 0.34547 0.34627 Eigenvalues --- 0.34723 0.34758 0.35057 0.35378 0.35480 Eigenvalues --- 0.35493 0.35509 0.35536 0.35565 0.35580 Eigenvalues --- 0.35752 0.35918 0.36118 0.36307 0.37838 Eigenvalues --- 0.38588 0.39211 0.40468 0.42529 0.42626 Eigenvalues --- 0.43537 0.43901 0.45834 0.45939 0.46359 Eigenvalues --- 0.46729 0.46984 0.47169 0.47547 0.47838 Eigenvalues --- 0.48073 0.49485 0.50620 0.51756 0.51847 Eigenvalues --- 0.53237 0.53751 0.54724 0.56651 0.60144 Eigenvalues --- 0.65284 0.66194 1.30091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.61181190D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44723 0.55277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 -0.00000 0.00000 -0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91094 0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 -0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 -0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 -0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 -0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 -0.00000 0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 -0.00000 -0.00000 0.00000 -0.00000 2.09032 A58 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 -0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 0.00000 -0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 -0.00000 0.00000 -0.00000 2.06895 A73 2.07351 0.00000 -0.00000 0.00000 -0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 0.00000 2.14072 A75 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 -0.00000 0.00000 2.12395 A78 2.07865 0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 -0.00000 0.00000 -0.00000 0.00000 2.12434 A80 2.08019 -0.00000 -0.00000 0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 0.00000 -0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 -0.00000 0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00000 0.00000 3.12136 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11141 -0.00000 -0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 0.00000 -0.00000 -0.00000 -0.00000 1.21177 D6 -0.90988 0.00000 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-0.00000 0.00591 D25 3.13979 0.00000 -0.00000 0.00000 0.00000 3.13979 D26 -0.00638 -0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12795 -0.00000 -0.00000 -0.00000 -0.00000 -3.12795 D28 0.01236 0.00000 0.00000 -0.00000 -0.00000 0.01236 D29 3.14047 0.00000 0.00000 0.00000 0.00000 3.14047 D30 0.93781 0.00000 -0.00000 -0.00000 -0.00000 0.93781 D31 3.06599 -0.00000 -0.00000 -0.00000 -0.00000 3.06599 D32 -1.10170 0.00000 -0.00000 -0.00000 -0.00000 -1.10171 D33 3.06019 0.00000 -0.00000 -0.00000 -0.00000 3.06019 D34 -1.09481 -0.00000 -0.00000 -0.00000 -0.00000 -1.09481 D35 1.02068 0.00000 -0.00000 -0.00000 -0.00000 1.02068 D36 -1.11780 0.00000 -0.00000 -0.00000 -0.00000 -1.11780 D37 1.01038 -0.00000 -0.00000 -0.00000 -0.00000 1.01038 D38 3.12587 0.00000 -0.00000 -0.00000 -0.00000 3.12587 D39 -1.00423 0.00000 0.00000 0.00000 0.00000 -1.00423 D40 1.11888 0.00000 0.00000 0.00000 0.00000 1.11888 D41 -3.09978 0.00000 0.00000 0.00000 0.00000 -3.09977 D42 -3.12190 0.00000 0.00000 0.00000 0.00000 -3.12190 D43 -0.99880 0.00000 0.00000 0.00000 0.00000 -0.99879 D44 1.06573 0.00000 0.00000 0.00000 0.00000 1.06574 D45 1.05736 0.00000 0.00000 0.00000 0.00000 1.05737 D46 -3.10271 0.00000 0.00000 0.00000 0.00000 -3.10271 D47 -1.03818 0.00000 0.00000 0.00000 0.00000 -1.03818 D48 -0.02451 0.00000 0.00000 0.00000 0.00000 -0.02451 D49 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D50 2.04489 -0.00000 0.00000 0.00000 0.00000 2.04489 D51 -1.06313 0.00000 0.00000 0.00000 0.00000 -1.06313 D52 -2.12568 0.00000 0.00000 0.00000 0.00000 -2.12568 D53 1.04949 0.00000 0.00000 0.00000 0.00000 1.04949 D54 1.01219 -0.00000 0.00000 -0.00000 -0.00000 1.01219 D55 3.10668 -0.00000 0.00000 -0.00000 0.00000 3.10668 D56 -1.08204 -0.00000 0.00000 -0.00000 -0.00000 -1.08204 D57 -1.12077 0.00000 0.00000 -0.00000 -0.00000 -1.12077 D58 0.97372 0.00000 0.00000 -0.00000 0.00000 0.97372 D59 3.06818 0.00000 0.00000 -0.00000 -0.00000 3.06818 D60 3.09384 0.00000 0.00000 -0.00000 0.00000 3.09384 D61 -1.09485 0.00000 0.00000 -0.00000 0.00000 -1.09485 D62 0.99960 0.00000 0.00000 -0.00000 0.00000 0.99960 D63 2.35113 0.00000 0.00001 0.00000 0.00001 2.35113 D64 -0.81213 0.00000 0.00001 0.00000 0.00001 -0.81213 D65 -1.79337 0.00000 0.00001 0.00000 0.00001 -1.79336 D66 1.32656 0.00000 0.00001 0.00000 0.00001 1.32656 D67 0.28810 0.00000 0.00000 0.00000 0.00001 0.28810 D68 -2.87516 0.00000 0.00001 0.00000 0.00001 -2.87516 D69 -0.01253 -0.00000 -0.00000 0.00000 0.00000 -0.01253 D70 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D71 3.10390 0.00000 0.00000 0.00000 0.00000 3.10390 D72 -0.02313 -0.00000 -0.00000 0.00000 -0.00000 -0.02313 D73 2.85813 -0.00000 -0.00000 0.00001 0.00001 2.85814 D74 -0.28507 0.00000 -0.00000 0.00001 0.00001 -0.28506 D75 -0.29871 0.00000 -0.00000 0.00002 0.00001 -0.29870 D76 2.84128 0.00000 -0.00000 0.00002 0.00001 2.84129 D77 3.12801 0.00000 0.00000 0.00000 0.00000 3.12801 D78 -0.03281 0.00000 0.00000 0.00000 0.00000 -0.03280 D79 -0.01199 0.00000 0.00000 0.00000 0.00000 -0.01198 D80 3.11038 -0.00000 -0.00000 0.00000 0.00000 3.11038 D81 -3.13144 -0.00000 -0.00000 -0.00000 -0.00000 -3.13144 D82 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D83 0.00858 -0.00000 -0.00000 -0.00000 -0.00000 0.00857 D84 -3.14037 0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D85 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 -0.00000 -0.00000 0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 0.00000 -0.00000 -0.00000 -3.11559 D88 0.01649 0.00000 0.00000 -0.00000 0.00000 0.01649 D89 3.13943 -0.00000 -0.00000 -0.00000 -0.00000 3.13943 D90 0.00152 -0.00000 0.00000 -0.00000 0.00000 0.00152 D91 0.00729 -0.00000 -0.00000 -0.00000 -0.00000 0.00729 D92 -3.13061 0.00000 0.00000 -0.00000 -0.00000 -3.13061 D93 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 0.00000 0.00000 -0.00000 0.00000 0.00195 D95 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D96 3.13985 -0.00000 0.00000 -0.00000 0.00000 3.13985 D97 -0.00024 -0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02513 0.00000 0.00000 -0.00000 0.00000 0.02513 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 0.00000 0.00000 3.10764 D107 -3.13027 0.00000 -0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 -0.00000 0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.826696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962858 7.941714 6.658608 2 9 0 -2.021699 10.798213 2.891776 3 9 0 2.340163 9.548755 -0.065740 4 8 0 1.107785 8.410816 4.429561 5 7 0 1.137116 11.162266 5.060781 6 7 0 2.176242 10.890438 5.875287 7 7 0 2.718737 12.534304 4.423061 8 7 0 -0.480993 7.355507 6.489422 9 7 0 3.709314 4.232285 12.048006 10 6 0 3.097565 11.737444 5.457414 11 6 0 1.479970 12.138128 4.199628 12 6 0 -0.086319 10.389869 5.134534 13 6 0 -0.045578 9.171311 4.177167 14 6 0 -1.328647 8.303231 4.362004 15 6 0 -1.298310 7.074205 3.443604 16 6 0 -1.460449 7.856833 5.794847 17 6 0 -2.194780 7.253699 8.031976 18 6 0 -0.875196 7.013584 7.768242 19 6 0 2.936683 4.705235 11.327125 20 6 0 0.108125 6.427772 8.697546 21 6 0 -0.141862 6.379971 10.075018 22 6 0 0.780141 5.813303 10.940732 23 6 0 1.975524 5.291952 10.432131 24 6 0 2.241564 5.342688 9.059767 25 6 0 1.310151 5.908429 8.201740 26 6 0 0.055297 9.666599 2.739411 27 6 0 1.169652 9.361771 1.958931 28 6 0 1.256988 9.855259 0.666160 29 6 0 0.273914 10.652375 0.102184 30 6 0 -0.842611 10.962888 0.872021 31 6 0 -0.929582 10.468172 2.162354 32 1 0 4.074015 11.786729 5.917621 33 1 0 0.802416 12.521198 3.448691 34 1 0 0.991281 7.991011 5.300422 35 1 0 -2.195755 8.921215 4.114651 36 1 0 -2.751472 7.047899 8.934021 37 1 0 -1.055115 6.803935 10.478672 38 1 0 0.585979 5.779334 12.006705 39 1 0 3.170520 4.938102 8.674141 40 1 0 1.505542 5.945706 7.136341 41 1 0 1.963380 8.748354 2.365255 42 1 0 0.385677 11.017517 -0.911563 43 1 0 -1.644747 11.582267 0.488366 44 1 0 -0.932478 11.037360 4.898126 45 1 0 -0.174721 10.048380 6.167505 46 1 0 -0.407978 6.477755 3.652740 47 1 0 -2.184006 6.456655 3.607631 48 1 0 -1.277948 7.380579 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820206 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664638 4.225886 4.798061 0.000000 5 N 5.452962 3.849056 5.507445 2.823079 0.000000 6 N 5.976531 5.150976 6.092847 3.062719 1.347996 7 N 7.640032 5.275470 5.404272 4.427003 2.188767 8 N 2.555762 5.212394 7.465883 2.807297 4.376152 9 N 9.344697 12.640905 13.299710 9.070214 10.171635 10 C 7.251149 5.802717 5.989095 4.010256 2.081227 11 C 6.587503 3.970835 5.063412 3.752898 1.345897 12 C 4.073174 2.990385 5.799839 2.416510 1.448734 13 C 4.022435 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439743 3.839578 15 C 3.722840 3.833541 5.628266 2.923685 5.025813 16 C 1.735085 4.170676 7.187054 2.960867 4.267562 17 C 1.717396 6.246215 9.560649 5.022276 5.933501 18 C 2.539891 6.278360 8.839508 4.126895 5.347085 19 C 8.189898 11.526710 12.394067 8.040683 9.175988 20 C 3.985000 7.572573 9.566489 4.811183 6.058079 21 C 4.697757 8.640233 10.910391 6.128388 7.046184 22 C 6.072624 9.873466 11.727306 7.017818 7.956925 23 C 6.756355 10.156459 11.333959 6.819907 8.000932 24 C 6.293370 9.272662 10.048661 5.669009 7.146970 25 C 4.977360 7.950279 9.091982 4.531250 6.123591 26 C 5.238759 2.370164 3.619858 2.354003 2.965824 27 C 6.417255 3.621917 2.346136 2.648047 3.586685 28 C 7.574839 4.073367 1.342717 4.033840 4.586429 29 C 7.798145 3.615651 2.348522 4.944301 5.058931 30 C 6.863493 2.344520 3.606829 4.793038 4.637325 31 C 5.543780 1.354142 4.062138 3.677473 3.626829 32 H 8.052998 6.876818 6.619319 4.733880 3.122419 33 H 6.741850 3.354767 4.852969 4.236814 2.134843 34 H 4.181186 4.770745 5.748195 0.973760 3.183638 35 H 2.831887 2.246962 6.200325 3.357537 4.126197 36 H 2.453791 7.148856 10.638361 6.086178 6.859382 37 H 4.418927 8.628414 11.412562 6.622080 7.290711 38 H 6.772908 10.727118 12.768306 8.038040 8.804861 39 H 7.120561 9.733231 9.916307 5.859273 7.478725 40 H 4.917202 7.348781 8.096205 3.682613 5.626383 41 H 6.584176 4.512206 2.586957 2.259941 3.711542 42 H 8.830671 4.506544 2.587024 5.986981 6.021171 43 H 7.284430 2.556015 4.507961 5.759128 5.368626 44 H 4.099362 2.295438 6.129118 3.358713 2.079730 45 H 3.528872 3.834577 6.740001 2.710514 2.046093 46 H 4.207829 4.674346 5.550713 2.576376 5.129770 47 H 3.481446 4.403171 6.597185 3.915381 5.940057 48 H 4.618363 3.532682 4.883505 3.300179 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464728 6.428690 0.000000 9 N 9.207811 11.315677 7.629617 0.000000 10 C 1.319421 1.359553 5.750868 10.006875 0.000000 11 C 2.202126 1.319630 5.653494 11.360870 2.087867 12 C 2.432791 3.601824 3.346467 10.005937 3.472367 13 C 3.282605 4.360232 2.972078 10.022140 4.254811 14 C 4.611716 5.855513 2.478427 10.051283 5.708336 15 C 5.705193 6.848991 3.166092 10.353190 6.717510 16 C 4.736534 6.420758 1.301190 8.886270 5.995706 17 C 6.081367 8.065464 2.308009 7.753436 7.398734 18 C 5.284369 7.388163 1.381191 6.860739 6.590722 19 C 8.279948 10.440685 6.489054 1.157718 9.161405 20 C 5.670771 7.897864 2.466489 5.386493 6.901291 21 C 6.584502 8.831957 3.731378 4.830817 7.779375 22 C 7.306513 9.560860 4.876783 3.507953 8.398373 23 C 7.221368 9.439965 5.083079 2.596146 8.218950 24 C 6.397086 8.570068 4.250933 3.509539 7.389356 25 C 5.566230 7.756594 2.869542 4.833136 6.686074 26 C 3.978682 4.260555 4.437492 11.381281 4.575078 27 C 4.322949 4.305411 5.222553 11.599609 4.647586 28 C 5.389956 4.840279 6.571127 12.929740 5.466851 29 C 6.083111 5.309312 7.227449 13.990075 6.150518 30 C 5.843920 5.269007 6.685742 13.817514 6.095143 31 C 4.859046 4.763395 5.349152 12.575045 5.355968 32 H 2.099207 2.151594 6.380500 9.735721 1.080589 33 H 3.230347 2.149850 6.130053 12.292451 3.149119 34 H 3.184537 4.939167 1.996291 8.188139 4.300795 35 H 5.108037 6.107517 3.321353 10.945046 6.144380 36 H 6.957250 8.965076 3.350487 7.704956 8.263768 37 H 6.952145 9.151476 4.067919 5.637019 8.172960 38 H 8.139202 10.377376 5.836366 3.485726 9.203279 39 H 6.652254 8.716540 4.893914 3.488760 7.522214 40 H 5.146890 7.227957 2.520390 5.649503 6.236791 41 H 4.117543 4.374763 4.992367 10.825841 4.447751 42 H 7.020229 6.016812 8.302771 15.001213 6.959634 43 H 6.640595 5.952159 7.431856 14.707600 6.870593 44 H 3.261989 3.974657 4.036347 10.907615 4.128458 45 H 2.514256 4.194640 2.729285 9.137450 3.750336 46 H 5.575812 6.859412 2.970276 9.616378 6.573432 47 H 6.619099 7.851092 3.465964 10.531808 7.694377 48 H 6.029975 6.829791 4.171007 11.311877 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756168 2.548380 1.560127 0.000000 15 C 5.825266 3.914306 2.550550 1.534563 0.000000 16 C 5.433256 2.956437 2.519246 1.506546 2.483373 17 C 7.214453 4.761969 4.812053 3.914128 4.678572 18 C 6.674037 4.354084 4.270816 3.670322 4.345709 19 C 10.400535 8.933185 8.942125 8.924770 9.257271 20 C 7.397391 5.332080 5.290033 4.937467 5.477211 21 C 8.384922 6.363235 6.525756 6.143770 6.767199 22 C 9.270149 7.443631 7.596304 7.343459 7.881418 23 C 9.271450 7.635738 7.632748 7.538686 7.920474 24 C 8.389218 6.804449 6.612801 6.601529 6.860767 25 C 7.406409 5.607245 5.355519 5.238502 5.550041 26 C 3.204744 2.505950 1.524018 2.531182 3.008097 27 C 3.581225 3.566356 2.536460 3.624468 3.678049 28 C 4.212672 4.696450 3.806788 4.770070 4.688071 29 C 4.522287 5.052051 4.347541 5.121792 5.142011 30 C 4.224753 4.366846 3.843046 4.414747 4.684288 31 C 3.570039 3.090481 2.553974 3.112022 3.646447 32 H 3.131142 4.457894 5.180795 6.613884 7.562441 33 H 1.081539 2.859105 3.531504 4.813193 5.838049 34 H 4.318465 2.635007 1.931291 2.521940 3.087156 35 H 4.885356 2.765289 2.165576 1.093144 2.160361 36 H 8.138182 5.719082 5.870127 4.950113 5.679529 37 H 8.620131 6.508248 6.806804 6.303676 7.044456 38 H 10.108607 8.302756 8.556052 8.275101 8.863065 39 H 8.644050 7.270322 6.963197 7.082452 7.203602 40 H 6.853541 5.127557 4.644051 4.613838 4.771938 41 H 3.884479 3.816378 2.738217 3.875898 3.821548 42 H 5.345794 6.096885 5.430436 6.173878 6.111711 43 H 4.883267 5.043549 4.687996 5.084985 5.401489 44 H 2.742170 1.091383 2.188267 2.814221 4.237459 45 H 3.313245 1.091540 2.178846 2.763499 4.186622 46 H 5.991932 4.195689 2.767959 2.164035 1.091870 47 H 6.786333 4.711889 3.502371 2.170383 1.092123 48 H 5.787560 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938568 3.764853 2.455697 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761376 10.327940 6.781752 27 C 4.888407 7.255704 6.591167 10.609843 7.425908 28 C 6.138535 8.540379 7.941089 11.958273 8.807424 29 C 6.574913 8.973687 8.563276 12.979141 9.578883 30 C 5.853505 8.176271 7.947071 12.757369 9.094505 31 C 4.505099 6.810729 6.585068 11.495758 7.753090 32 H 6.788921 8.019766 7.120562 8.983530 7.223204 33 H 5.690458 7.598437 7.197689 11.301066 8.072321 34 H 2.504684 4.260986 3.244879 7.134568 3.842413 35 H 2.120529 4.257470 4.328009 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817790 2.736319 2.724473 4.588994 2.160332 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405573 40 H 3.774800 4.025592 2.684693 4.598869 2.150006 41 H 4.927425 7.185821 6.345014 9.879738 6.994639 42 H 7.640291 10.040517 9.641592 14.004928 10.652595 43 H 6.486260 8.714648 8.629118 13.629445 9.850483 44 H 3.346433 5.072526 4.942835 9.818260 6.063559 45 H 2.568044 3.920094 3.501859 8.053056 4.426049 46 H 2.756479 4.792959 4.176453 8.557147 5.071383 47 H 2.695914 4.495578 4.397026 9.427593 5.582288 48 H 3.437557 5.712126 5.400464 10.232175 6.522797 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040642 9.090377 9.055537 7.963847 6.748003 27 C 8.745402 9.665200 9.434403 8.229452 7.135683 28 C 10.127242 11.051318 10.803437 9.580465 8.506778 29 C 10.857427 11.880530 11.761692 10.597297 9.443602 30 C 10.304821 11.424994 11.467219 10.398940 9.160062 31 C 8.941149 10.082206 10.179494 9.159751 7.891885 32 H 8.018142 8.471308 8.183311 7.399771 6.885532 33 H 9.083752 10.056193 10.119615 9.224225 8.159534 34 H 5.164904 6.049801 5.881164 4.765448 3.585593 35 H 6.797233 8.069105 8.395336 7.546511 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140754 8.776180 7.516144 6.523530 42 H 11.936922 12.950535 12.805823 11.622195 10.488553 43 H 11.010288 12.182487 12.310682 11.291796 10.020978 44 H 7.008321 8.169266 8.490665 7.734538 6.499937 45 H 5.359754 6.452235 6.740489 6.028859 4.845839 46 H 6.428533 7.414037 7.283361 6.127347 4.895866 47 H 6.782575 7.935644 8.076635 7.110019 5.797890 48 H 7.827478 8.928374 8.918380 7.807342 6.525320 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544913 5.476036 6.264508 7.038951 7.092955 33 H 3.034799 3.512297 3.880251 3.869228 3.431279 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741190 4.020844 4.968498 5.019569 4.063752 36 H 7.287574 8.329531 9.607630 10.007325 9.163336 37 H 8.326104 9.169410 10.532891 11.146672 10.470424 38 H 10.063558 10.683271 12.069440 12.867072 12.364922 39 H 8.202702 8.286517 9.589985 10.701480 10.643136 40 H 5.939802 6.211915 7.563705 8.552719 8.362275 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983141 4.909242 4.960308 4.027797 45 H 3.456949 4.471114 5.687872 6.111808 5.415215 46 H 3.349256 3.698033 4.806174 5.522579 5.295066 47 H 4.008993 4.733385 5.660672 5.994464 5.439581 48 H 2.668673 3.179044 3.942081 4.286196 3.917008 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928656 4.897670 0.000000 35 H 2.794232 7.125440 4.732063 3.525413 0.000000 36 H 7.802116 8.839822 8.525020 5.301010 5.200428 37 H 9.088648 8.481709 9.249765 5.693080 6.803285 38 H 11.008786 9.237539 10.896751 7.073190 8.938343 39 H 9.476069 7.437634 9.508764 5.044930 8.090182 40 H 7.150040 6.496143 7.571674 2.796129 5.628842 41 H 3.371672 5.128918 4.093413 3.183355 4.515382 42 H 3.388311 7.799569 4.631042 6.936516 6.026700 43 H 2.134223 7.888146 3.953951 6.557564 4.531529 44 H 2.794357 5.163903 2.704163 3.625318 2.586073 45 H 4.097228 4.597396 3.802838 2.518761 3.093427 46 H 4.291474 7.307746 6.166838 2.638698 3.062680 47 H 4.444623 8.538652 6.761854 3.911808 2.516200 48 H 3.115906 7.775870 5.644771 3.736516 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872407 10.181840 7.468417 5.552271 42 H 11.069557 12.229783 13.941318 11.687616 9.578420 43 H 9.649581 11.089920 13.089015 11.590455 9.267724 44 H 5.959277 7.005670 8.971312 8.264008 6.072766 45 H 4.826608 5.466962 7.273216 6.602182 4.538046 46 H 5.805941 6.864293 8.441829 6.355364 4.010001 47 H 5.389064 6.971815 8.869951 7.526386 5.130851 48 H 6.710912 8.106940 9.920515 8.073286 5.681883 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957383 4.500026 0.000000 45 H 4.551774 7.167041 6.063531 1.778651 0.000000 46 H 3.526553 6.486308 6.131795 4.755636 4.373535 47 H 4.898591 6.915769 6.024327 4.920829 4.846718 48 H 3.518227 5.189466 4.628744 4.444699 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455126008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2643 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000003616 -0.000001666 2 9 -0.000001043 -0.000001565 -0.000000379 3 9 0.000001597 0.000003779 0.000001274 4 8 0.000000591 0.000001140 0.000000397 5 7 -0.000002471 0.000001011 0.000001263 6 7 -0.000002619 0.000001815 0.000001776 7 7 -0.000003630 0.000002722 0.000002428 8 7 0.000000786 -0.000001219 -0.000000644 9 7 0.000001180 0.000001231 0.000000203 10 6 -0.000003177 0.000002663 0.000002230 11 6 -0.000002949 0.000001413 0.000001555 12 6 -0.000001546 -0.000000249 0.000000412 13 6 -0.000000073 -0.000000112 0.000000065 14 6 0.000000814 -0.000001205 -0.000000894 15 6 0.000002359 -0.000000958 -0.000001233 16 6 0.000000432 -0.000001956 -0.000001018 17 6 0.000000088 -0.000003457 -0.000001607 18 6 0.000000422 -0.000001823 -0.000001177 19 6 0.000001136 0.000000728 0.000000109 20 6 0.000000504 -0.000001233 -0.000000708 21 6 -0.000000034 -0.000001898 -0.000000964 22 6 -0.000000065 -0.000001206 -0.000000607 23 6 0.000000912 0.000000012 -0.000000260 24 6 0.000001449 0.000000778 -0.000000382 25 6 0.000001371 0.000000040 -0.000000367 26 6 0.000000164 0.000000667 0.000000170 27 6 0.000000834 0.000001937 0.000000673 28 6 0.000000925 0.000002444 0.000000832 29 6 0.000000388 0.000001675 0.000000659 30 6 -0.000000288 0.000000249 0.000000307 31 6 -0.000000420 -0.000000195 -0.000000080 32 1 -0.000003474 0.000003594 0.000002833 33 1 -0.000003029 0.000001115 0.000001479 34 1 0.000000604 0.000000694 0.000000145 35 1 0.000000230 -0.000002118 -0.000001090 36 1 -0.000000164 -0.000004235 -0.000001934 37 1 -0.000000617 -0.000002979 -0.000001193 38 1 -0.000000335 -0.000001831 -0.000000714 39 1 0.000002086 0.000001773 0.000000195 40 1 0.000001789 0.000000611 -0.000000257 41 1 0.000001218 0.000002640 0.000000841 42 1 0.000000522 0.000002091 0.000000811 43 1 -0.000000722 -0.000000395 0.000000051 44 1 -0.000002300 -0.000001094 0.000000191 45 1 -0.000001917 -0.000000748 0.000000279 46 1 0.000002939 -0.000000171 -0.000000995 47 1 0.000002955 -0.000001926 -0.000001841 48 1 0.000002593 -0.000000634 -0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001581 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 0.000000060 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 38 73 77 81 DE= -4.09D-11 DEPred=-1.83D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00156 0.00274 0.00433 0.00481 0.00599 Eigenvalues --- 0.00714 0.01026 0.01038 0.01416 0.01606 Eigenvalues --- 0.01731 0.01837 0.01952 0.02100 0.02114 Eigenvalues --- 0.02152 0.02158 0.02189 0.02190 0.02202 Eigenvalues --- 0.02211 0.02219 0.02233 0.02239 0.02247 Eigenvalues --- 0.02261 0.02276 0.02300 0.02356 0.02412 Eigenvalues --- 0.02495 0.02996 0.03412 0.04354 0.04612 Eigenvalues --- 0.04991 0.05264 0.05447 0.05535 0.05662 Eigenvalues --- 0.05911 0.06088 0.06656 0.06967 0.07651 Eigenvalues --- 0.08080 0.08458 0.08933 0.09608 0.12695 Eigenvalues --- 0.14752 0.15513 0.15788 0.15877 0.15947 Eigenvalues --- 0.15980 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16028 0.16091 0.16151 0.17066 0.17536 Eigenvalues --- 0.18918 0.19827 0.21319 0.21932 0.22029 Eigenvalues --- 0.22605 0.22877 0.23022 0.23615 0.23998 Eigenvalues --- 0.24507 0.24603 0.24874 0.24939 0.24960 Eigenvalues --- 0.25288 0.25533 0.25923 0.26621 0.27112 Eigenvalues --- 0.28635 0.29361 0.29769 0.30656 0.32078 Eigenvalues --- 0.33166 0.33604 0.34251 0.34548 0.34621 Eigenvalues --- 0.34699 0.34742 0.35043 0.35374 0.35483 Eigenvalues --- 0.35490 0.35515 0.35545 0.35565 0.35582 Eigenvalues --- 0.35765 0.35942 0.36148 0.36247 0.38163 Eigenvalues --- 0.38447 0.39069 0.40705 0.42557 0.42717 Eigenvalues --- 0.43712 0.44097 0.45836 0.45950 0.46236 Eigenvalues --- 0.46684 0.46987 0.47056 0.47522 0.47843 Eigenvalues --- 0.48100 0.49477 0.50404 0.51719 0.52402 Eigenvalues --- 0.53498 0.53842 0.55073 0.56618 0.60535 Eigenvalues --- 0.65177 0.67732 1.29787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-6.91094761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56230302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 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2.09225 A59 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 0.00000 0.00000 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0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 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 0.000020 0.000004 NO Predicted change in Energy=-1.814827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962855 7.941718 6.658610 2 9 0 -2.021709 10.798201 2.891766 3 9 0 2.340172 9.548769 -0.065732 4 8 0 1.107786 8.410830 4.429567 5 7 0 1.137106 11.162272 5.060786 6 7 0 2.176218 10.890452 5.875313 7 7 0 2.718745 12.534289 4.423066 8 7 0 -0.480992 7.355506 6.489420 9 7 0 3.709316 4.232275 12.047999 10 6 0 3.097552 11.737444 5.457439 11 6 0 1.479978 12.138116 4.199620 12 6 0 -0.086332 10.389878 5.134530 13 6 0 -0.045582 9.171317 4.177168 14 6 0 -1.328647 8.303230 4.362003 15 6 0 -1.298300 7.074203 3.443605 16 6 0 -1.460448 7.856834 5.794847 17 6 0 -2.194776 7.253702 8.031977 18 6 0 -0.875193 7.013585 7.768241 19 6 0 2.936685 4.705226 11.327118 20 6 0 0.108128 6.427772 8.697544 21 6 0 -0.141845 6.379997 10.075019 22 6 0 0.780158 5.813327 10.940732 23 6 0 1.975526 5.291946 10.432126 24 6 0 2.241551 5.342656 9.059758 25 6 0 1.310139 5.908399 8.201733 26 6 0 0.055295 9.666602 2.739410 27 6 0 1.169654 9.361780 1.958935 28 6 0 1.256992 9.855267 0.666164 29 6 0 0.273915 10.652375 0.102183 30 6 0 -0.842616 10.962882 0.872015 31 6 0 -0.929588 10.468167 2.162349 32 1 0 4.073995 11.786732 5.917659 33 1 0 0.802438 12.521178 3.448667 34 1 0 0.991282 7.991024 5.300427 35 1 0 -2.195758 8.921208 4.114648 36 1 0 -2.751467 7.047903 8.934023 37 1 0 -1.055085 6.803985 10.478676 38 1 0 0.586008 5.779378 12.006708 39 1 0 3.170496 4.938047 8.674128 40 1 0 1.505518 5.945656 7.136331 41 1 0 1.963385 8.748369 2.365263 42 1 0 0.385679 11.017517 -0.911564 43 1 0 -1.644755 11.582256 0.488357 44 1 0 -0.932488 11.037369 4.898111 45 1 0 -0.174744 10.048393 6.167502 46 1 0 -0.407964 6.477760 3.652742 47 1 0 -2.183992 6.456646 3.607633 48 1 0 -1.277941 7.380575 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820204 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664635 4.225886 4.798062 0.000000 5 N 5.452953 3.849066 5.507445 2.823070 0.000000 6 N 5.976509 5.150986 6.092865 3.062719 1.347996 7 N 7.640023 5.275489 5.404253 4.426979 2.188767 8 N 2.555762 5.212396 7.465881 2.807297 4.376151 9 N 9.344697 12.640911 13.299705 9.070215 10.171640 10 C 7.251130 5.802731 5.989102 4.010243 2.081227 11 C 6.587500 3.970853 5.063386 3.752874 1.345897 12 C 4.073168 2.990385 5.799837 2.416510 1.448734 13 C 4.022431 2.864279 4.882263 1.404386 2.478595 14 C 2.841783 2.977720 5.883574 2.439743 3.839578 15 C 3.722846 3.833538 5.628268 2.923686 5.025812 16 C 1.735085 4.170676 7.187054 2.960866 4.267558 17 C 1.717396 6.246215 9.560648 5.022272 5.933492 18 C 2.539891 6.278362 8.839506 4.126893 5.347080 19 C 8.189898 11.526716 12.394062 8.040683 9.175992 20 C 3.985000 7.572577 9.566486 4.811182 6.058077 21 C 4.697758 8.640229 10.910379 6.128376 7.046163 22 C 6.072625 9.873464 11.727294 7.017809 7.956909 23 C 6.756355 10.156464 11.333955 6.819906 8.000935 24 C 6.293369 9.272674 10.048666 5.669020 7.146993 25 C 4.977358 7.950291 9.091988 4.531263 6.123616 26 C 5.238757 2.370164 3.619858 2.354003 2.965827 27 C 6.417254 3.621917 2.346136 2.648047 3.586685 28 C 7.574839 4.073366 1.342717 4.033840 4.586430 29 C 7.798145 3.615651 2.348522 4.944301 5.058936 30 C 6.863492 2.344520 3.606829 4.793037 4.637333 31 C 5.543779 1.354142 4.062138 3.677472 3.626836 32 H 8.052975 6.876833 6.619334 4.733870 3.122419 33 H 6.741855 3.354787 4.852921 4.236786 2.134843 34 H 4.181183 4.770745 5.748195 0.973760 3.183631 35 H 2.831887 2.246961 6.200328 3.357538 4.126200 36 H 2.453792 7.148856 10.638360 6.086174 6.859372 37 H 4.418929 8.628402 11.412544 6.622060 7.290672 38 H 6.772909 10.727113 12.768290 8.038026 8.804833 39 H 7.120559 9.733248 9.916318 5.859292 7.478763 40 H 4.917199 7.348800 8.096220 3.682641 5.626428 41 H 6.584175 4.512206 2.586957 2.259941 3.711538 42 H 8.830671 4.506544 2.587024 5.986981 6.021177 43 H 7.284430 2.556015 4.507962 5.759128 5.368635 44 H 4.099366 2.295436 6.129108 3.358713 2.079731 45 H 3.528857 3.834571 6.740002 2.710518 2.046093 46 H 4.207836 4.674342 5.550711 2.576376 5.129764 47 H 3.481454 4.403169 6.597188 3.915381 5.940055 48 H 4.618367 3.532676 4.883509 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464721 6.428680 0.000000 9 N 9.207810 11.315665 7.629617 0.000000 10 C 1.319421 1.359553 5.750856 10.006863 0.000000 11 C 2.202126 1.319630 5.653490 11.360868 2.087867 12 C 2.432790 3.601824 3.346475 10.005952 3.472366 13 C 3.282608 4.360223 2.972080 10.022144 4.254808 14 C 4.611714 5.855508 2.478427 10.051282 5.708331 15 C 5.705193 6.848980 3.166087 10.353181 6.717504 16 C 4.736523 6.420750 1.301190 8.886270 5.995694 17 C 6.081343 8.065453 2.308009 7.753435 7.398711 18 C 5.284353 7.388150 1.381191 6.860739 6.590703 19 C 8.279946 10.440673 6.489054 1.157718 9.161392 20 C 5.670759 7.897851 2.466489 5.386493 6.901273 21 C 6.584463 8.831923 3.731376 4.830818 7.779331 22 C 7.306481 9.560828 4.876782 3.507953 8.398333 23 C 7.221363 9.439953 5.083079 2.596146 8.218935 24 C 6.397109 8.570077 4.250934 3.509539 7.389368 25 C 5.566253 7.756605 2.869544 4.833136 6.686088 26 C 3.978694 4.260550 4.437492 11.381283 4.575084 27 C 4.322964 4.305396 5.222552 11.599608 4.647590 28 C 5.389974 4.840268 6.571127 12.929738 5.466861 29 C 6.083129 5.309314 7.227449 13.990075 6.150534 30 C 5.843936 5.269019 6.685743 13.817517 6.095160 31 C 4.859059 4.763405 5.349153 12.575049 5.355981 32 H 2.099207 2.151593 6.380484 9.735701 1.080589 33 H 3.230347 2.149850 6.130051 12.292451 3.149119 34 H 3.184533 4.939145 1.996290 8.188139 4.300779 35 H 5.108036 6.107521 3.321354 10.945047 6.144380 36 H 6.957224 8.965064 3.350487 7.704954 8.263743 37 H 6.952085 9.151426 4.067914 5.637019 8.172897 38 H 8.139156 10.377332 5.836364 3.485726 9.203224 39 H 6.652299 8.716566 4.893917 3.488760 7.522249 40 H 5.146941 7.227988 2.520395 5.649503 6.236831 41 H 4.117556 4.374736 4.992365 10.825837 4.447748 42 H 7.020248 6.016816 8.302771 15.001212 6.959652 43 H 6.640611 5.952178 7.431858 14.707604 6.870613 44 H 3.261986 3.974662 4.036363 10.907637 4.128459 45 H 2.514251 4.194641 2.729296 9.137472 3.750334 46 H 5.575811 6.859391 2.970271 9.616368 6.573420 47 H 6.619096 7.851083 3.465956 10.531794 7.694369 48 H 6.029981 6.829783 4.171003 11.311870 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336126 1.550192 0.000000 14 C 4.756164 2.548381 1.560127 0.000000 15 C 5.825256 3.914306 2.550550 1.534563 0.000000 16 C 5.433253 2.956438 2.519246 1.506546 2.483373 17 C 7.214449 4.761968 4.812051 3.914128 4.678573 18 C 6.674032 4.354089 4.270816 3.670322 4.345707 19 C 10.400532 8.933199 8.942129 8.924769 9.257263 20 C 7.397387 5.332089 5.290035 4.937467 5.477206 21 C 8.384901 6.363228 6.525748 6.143767 6.767198 22 C 9.270129 7.443629 7.596298 7.343456 7.881415 23 C 9.271447 7.635751 7.632751 7.538685 7.920467 24 C 8.389232 6.804477 6.612814 6.601531 6.860756 25 C 7.406425 5.607274 5.355533 5.238504 5.550029 26 C 3.204734 2.505950 1.524018 2.531183 3.008096 27 C 3.581203 3.566355 2.536460 3.624469 3.678050 28 C 4.212652 4.696448 3.806788 4.770071 4.688072 29 C 4.522279 5.052049 4.347541 5.121792 5.142011 30 C 4.224757 4.366844 3.843046 4.414747 4.684287 31 C 3.570044 3.090480 2.553974 3.112022 3.646445 32 H 3.131142 4.457893 5.180793 6.613879 7.562435 33 H 1.081539 2.859105 3.531490 4.813189 5.838036 34 H 4.318446 2.635010 1.931292 2.521940 3.087156 35 H 4.885361 2.765290 2.165577 1.093144 2.160361 36 H 8.138179 5.719081 5.870125 4.950113 5.679531 37 H 8.620095 6.508226 6.806788 6.303670 7.044458 38 H 10.108578 8.302746 8.556042 8.275098 8.863065 39 H 8.644077 7.270361 6.963217 7.082455 7.203587 40 H 6.853574 5.127602 4.644076 4.613842 4.771921 41 H 3.884448 3.816377 2.738217 3.875900 3.821550 42 H 5.345788 6.096883 5.430436 6.173879 6.111711 43 H 4.883279 5.043547 4.687996 5.084985 5.401487 44 H 2.742175 1.091383 2.188267 2.814226 4.237463 45 H 3.313247 1.091540 2.178847 2.763496 4.186621 46 H 5.991914 4.195690 2.767958 2.164036 1.091870 47 H 6.786327 4.711889 3.502371 2.170382 1.092123 48 H 5.787551 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025212 2.502091 3.721552 1.400788 22 C 5.972970 4.402927 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938566 3.764853 2.455698 2.420779 25 C 4.155195 3.758070 2.486971 3.723078 1.400146 26 C 3.861144 6.236679 5.761375 10.327942 6.781753 27 C 4.888407 7.255703 6.591165 10.609841 7.425907 28 C 6.138535 8.540378 7.941088 11.958271 8.807423 29 C 6.574914 8.973686 8.563276 12.979141 9.578883 30 C 5.853505 8.176271 7.947071 12.757372 9.094506 31 C 4.505099 6.810729 6.585068 11.495762 7.753092 32 H 6.788906 8.019737 7.120537 8.983509 7.223179 33 H 5.690458 7.598442 7.197690 11.301066 8.072321 34 H 2.504683 4.260982 3.244876 7.134568 3.842411 35 H 2.120529 4.257470 4.328009 9.804907 5.703337 36 H 3.489344 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736325 2.724472 4.588994 2.160331 38 H 6.862290 5.069998 4.650051 2.672326 3.405782 39 H 6.185081 5.878841 4.636388 2.673430 3.405574 40 H 3.774802 4.025586 2.684691 4.598870 2.150006 41 H 4.927425 7.185818 6.345012 9.879735 6.994637 42 H 7.640292 10.040517 9.641592 14.004927 10.652594 43 H 6.486260 8.714649 8.629119 13.629448 9.850485 44 H 3.346443 5.072536 4.942850 9.818281 6.063576 45 H 2.568042 3.920089 3.501865 8.053078 4.426063 46 H 2.756480 4.792963 4.176451 8.557137 5.071379 47 H 2.695913 4.495580 4.397021 9.427579 5.582279 48 H 3.437557 5.712127 5.400462 10.232168 6.522794 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040634 9.090370 9.055538 7.963857 6.748014 27 C 8.745392 9.665190 9.434401 8.229459 7.135692 28 C 10.127232 11.051308 10.803435 9.580472 8.506785 29 C 10.857419 11.880523 11.761692 10.597304 9.443610 30 C 10.304815 11.424989 11.467221 10.398950 9.160071 31 C 8.941143 10.082201 10.179497 9.159762 7.891896 32 H 8.018088 8.471257 8.183289 7.399780 6.885542 33 H 9.083739 10.056182 10.119615 9.224238 8.159549 34 H 5.164892 6.049791 5.881164 4.765458 3.585606 35 H 6.797231 8.069104 8.395337 7.546514 6.170300 36 H 2.925423 4.245401 5.260433 5.277680 4.281514 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335558 9.140743 8.776177 7.516150 6.523537 42 H 11.936913 12.950527 12.805822 11.622202 10.488560 43 H 11.010283 12.182483 12.310685 11.291806 10.020989 44 H 7.008324 8.169274 8.490685 7.734570 6.499971 45 H 5.359749 6.452236 6.740509 6.028896 4.845877 46 H 6.428532 7.414035 7.283353 6.127333 4.895852 47 H 6.782575 7.935640 8.076622 7.109998 5.797868 48 H 7.827477 8.928371 8.918374 7.807332 6.525311 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544922 5.476046 6.264524 7.038972 7.092976 33 H 3.034777 3.512256 3.880210 3.869201 3.431271 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741191 4.020846 4.968500 5.019571 4.063753 36 H 7.287573 8.329529 9.607629 10.007325 9.163337 37 H 8.326089 9.169393 10.532873 11.146657 10.470411 38 H 10.063547 10.683257 12.069426 12.867059 12.364913 39 H 8.202718 8.286531 9.589998 10.701494 10.643152 40 H 5.939822 6.211934 7.563722 8.552735 8.362292 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741296 3.983134 4.909233 4.960298 4.027788 45 H 3.456948 4.471116 5.687872 6.111807 5.415212 46 H 3.349253 3.698031 4.806171 5.522575 5.295062 47 H 4.008994 4.733386 5.660674 5.994466 5.439582 48 H 2.668674 3.179047 3.942084 4.286197 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393497 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435484 4.928640 4.897650 0.000000 35 H 2.794233 7.125439 4.732070 3.525413 0.000000 36 H 7.802116 8.839789 8.525028 5.301005 5.200429 37 H 9.088634 8.481633 9.249741 5.693060 6.803280 38 H 11.008777 9.237471 10.896732 7.073176 8.938341 39 H 9.476085 7.437669 9.508786 5.044948 8.090187 40 H 7.150059 6.496183 7.571701 2.796159 5.628848 41 H 3.371672 5.128922 4.093367 3.183355 4.515384 42 H 3.388311 7.799594 4.631016 6.936516 6.026702 43 H 2.134223 7.888170 3.953955 6.557565 4.531530 44 H 2.794350 5.163902 2.704171 3.625323 2.586079 45 H 4.097224 4.597393 3.802842 2.518770 3.093421 46 H 4.291470 7.307734 6.166816 2.638697 3.062680 47 H 4.444623 8.538643 6.761847 3.911806 2.516201 48 H 3.115904 7.775871 5.644756 3.736518 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307197 0.000000 38 H 4.710550 2.465337 0.000000 39 H 6.291954 4.959199 4.300408 0.000000 40 H 4.750638 4.297056 4.959206 2.480373 0.000000 41 H 8.262567 8.872388 10.181824 7.468431 5.552290 42 H 11.069557 12.229768 13.941305 11.687629 9.578435 43 H 9.649582 11.089908 13.089007 11.590471 9.267741 44 H 5.959287 7.005660 8.971312 8.264049 6.072811 45 H 4.826601 5.466938 7.273209 6.602231 4.538101 46 H 5.805945 6.864297 8.441829 6.355345 4.009980 47 H 5.389067 6.971822 8.869952 7.526358 5.130819 48 H 6.710913 8.106941 9.920514 8.073274 5.681871 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476709 5.957373 4.500018 0.000000 45 H 4.551778 7.167039 6.063526 1.778651 0.000000 46 H 3.526551 6.486305 6.131791 4.755639 4.373537 47 H 4.898593 6.915771 6.024328 4.920835 4.846715 48 H 3.518232 5.189467 4.628741 4.444699 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458494577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000010 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3109 1499. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000287 -0.000003703 -0.000001699 2 9 -0.000001045 -0.000001499 -0.000000371 3 9 0.000001515 0.000003775 0.000001282 4 8 0.000000592 0.000001004 0.000000394 5 7 -0.000002737 0.000000951 0.000001212 6 7 -0.000002442 0.000001641 0.000001384 7 7 -0.000003642 0.000002663 0.000002767 8 7 0.000000625 -0.000000854 -0.000001178 9 7 0.000001101 0.000001295 0.000000126 10 6 -0.000002817 0.000002926 0.000002251 11 6 -0.000003115 0.000001489 0.000001714 12 6 -0.000001676 -0.000000268 0.000000382 13 6 -0.000000254 -0.000000088 0.000000201 14 6 0.000001008 -0.000001190 -0.000000635 15 6 0.000002293 -0.000000994 -0.000001200 16 6 0.000000492 -0.000002129 -0.000001013 17 6 -0.000000254 -0.000003357 -0.000001496 18 6 0.000000360 -0.000001919 -0.000001049 19 6 0.000000918 0.000000872 -0.000000069 20 6 0.000000563 -0.000001236 -0.000000788 21 6 0.000000004 -0.000002094 -0.000000594 22 6 0.000000180 -0.000001376 -0.000000803 23 6 0.000000987 -0.000000033 -0.000000243 24 6 0.000001363 0.000000883 0.000000058 25 6 0.000001686 -0.000000000 -0.000000401 26 6 0.000000209 0.000000597 0.000000118 27 6 0.000000877 0.000001862 0.000000654 28 6 0.000000916 0.000002458 0.000000764 29 6 0.000000443 0.000001709 0.000000631 30 6 -0.000000206 0.000000285 0.000000263 31 6 -0.000000486 -0.000000217 -0.000000100 32 1 -0.000003462 0.000003572 0.000002818 33 1 -0.000003055 0.000001162 0.000001490 34 1 0.000000560 0.000000753 0.000000047 35 1 0.000000292 -0.000002115 -0.000001080 36 1 -0.000000197 -0.000004242 -0.000001851 37 1 -0.000000732 -0.000003024 -0.000001195 38 1 -0.000000394 -0.000001880 -0.000000802 39 1 0.000002076 0.000001874 0.000000176 40 1 0.000001807 0.000000686 -0.000000332 41 1 0.000001199 0.000002626 0.000000855 42 1 0.000000523 0.000002078 0.000000844 43 1 -0.000000730 -0.000000376 0.000000066 44 1 -0.000002275 -0.000001138 0.000000253 45 1 -0.000001855 -0.000000702 0.000000242 46 1 0.000002903 -0.000000134 -0.000001011 47 1 0.000002979 -0.000001926 -0.000001877 48 1 0.000002618 -0.000000668 -0.000001206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004242 RMS 0.000001589 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 0.000000121 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 73 77 82 DE= 6.37D-11 DEPred=-1.81D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00023 0.00248 0.00395 0.00492 0.00671 Eigenvalues --- 0.00733 0.00963 0.01186 0.01364 0.01632 Eigenvalues --- 0.01746 0.01834 0.01952 0.02097 0.02107 Eigenvalues --- 0.02152 0.02156 0.02181 0.02193 0.02203 Eigenvalues --- 0.02210 0.02212 0.02233 0.02243 0.02251 Eigenvalues --- 0.02261 0.02273 0.02289 0.02382 0.02411 Eigenvalues --- 0.02497 0.02995 0.03455 0.04411 0.04588 Eigenvalues --- 0.04992 0.05227 0.05540 0.05583 0.05668 Eigenvalues --- 0.05918 0.06198 0.06652 0.07004 0.07743 Eigenvalues --- 0.08100 0.08457 0.09171 0.09630 0.12723 Eigenvalues --- 0.14518 0.15517 0.15833 0.15855 0.15956 Eigenvalues --- 0.15983 0.16000 0.16004 0.16006 0.16010 Eigenvalues --- 0.16030 0.16087 0.16200 0.17067 0.17358 Eigenvalues --- 0.18977 0.19888 0.21395 0.22040 0.22126 Eigenvalues --- 0.22674 0.22989 0.23100 0.23749 0.24086 Eigenvalues --- 0.24518 0.24603 0.24857 0.24972 0.24997 Eigenvalues --- 0.25439 0.25702 0.25944 0.26665 0.27467 Eigenvalues --- 0.28790 0.29435 0.29830 0.30783 0.32041 Eigenvalues --- 0.33339 0.34084 0.34326 0.34571 0.34672 Eigenvalues --- 0.34726 0.34818 0.35096 0.35415 0.35482 Eigenvalues --- 0.35490 0.35531 0.35543 0.35571 0.35600 Eigenvalues --- 0.35794 0.35931 0.36191 0.36386 0.38318 Eigenvalues --- 0.38692 0.39054 0.40413 0.42512 0.42574 Eigenvalues --- 0.43627 0.43955 0.45837 0.46011 0.46484 Eigenvalues --- 0.46891 0.47005 0.47315 0.47552 0.47967 Eigenvalues --- 0.48096 0.49841 0.50564 0.51899 0.52259 Eigenvalues --- 0.53251 0.53792 0.54734 0.56618 0.60277 Eigenvalues --- 0.65334 0.67776 1.30188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.75391405D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27374 0.72626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 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3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 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 0.000013 0.000004 NO Predicted change in Energy=-2.824339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962858 7.941713 6.658610 2 9 0 -2.021703 10.798208 2.891771 3 9 0 2.340168 9.548757 -0.065735 4 8 0 1.107786 8.410826 4.429568 5 7 0 1.137111 11.162273 5.060782 6 7 0 2.176232 10.890450 5.875296 7 7 0 2.718740 12.534299 4.423055 8 7 0 -0.480992 7.355510 6.489423 9 7 0 3.709313 4.232273 12.048001 10 6 0 3.097560 11.737448 5.457418 11 6 0 1.479972 12.138124 4.199619 12 6 0 -0.086325 10.389877 5.134533 13 6 0 -0.045579 9.171316 4.177170 14 6 0 -1.328647 8.303233 4.362006 15 6 0 -1.298305 7.074207 3.443607 16 6 0 -1.460449 7.856835 5.794850 17 6 0 -2.194780 7.253695 8.031977 18 6 0 -0.875195 7.013583 7.768243 19 6 0 2.936682 4.705227 11.327121 20 6 0 0.108126 6.427771 8.697546 21 6 0 -0.141856 6.379979 10.075019 22 6 0 0.780147 5.813309 10.940732 23 6 0 1.975525 5.291947 10.432129 24 6 0 2.241559 5.342674 9.059763 25 6 0 1.310147 5.908417 8.201737 26 6 0 0.055297 9.666601 2.739412 27 6 0 1.169654 9.361774 1.958935 28 6 0 1.256991 9.855260 0.666163 29 6 0 0.273916 10.652371 0.102183 30 6 0 -0.842612 10.962883 0.872017 31 6 0 -0.929584 10.468169 2.162352 32 1 0 4.074008 11.786734 5.917629 33 1 0 0.802424 12.521190 3.448676 34 1 0 0.991281 7.991020 5.300428 35 1 0 -2.195756 8.921215 4.114652 36 1 0 -2.751472 7.047891 8.934021 37 1 0 -1.055104 6.803952 10.478674 38 1 0 0.585989 5.779347 12.006706 39 1 0 3.170511 4.938079 8.674136 40 1 0 1.505533 5.945688 7.136337 41 1 0 1.963383 8.748360 2.365262 42 1 0 0.385679 11.017512 -0.911564 43 1 0 -1.644750 11.582259 0.488360 44 1 0 -0.932483 11.037366 4.898120 45 1 0 -0.174731 10.048391 6.167505 46 1 0 -0.407970 6.477762 3.652741 47 1 0 -2.183998 6.456653 3.607636 48 1 0 -1.277947 7.380580 2.395339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820209 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664637 4.225886 4.798062 0.000000 5 N 5.452963 3.849059 5.507445 2.823075 0.000000 6 N 5.976527 5.150979 6.092853 3.062718 1.347996 7 N 7.640033 5.275475 5.404259 4.426991 2.188767 8 N 2.555762 5.212395 7.465881 2.807296 4.376154 9 N 9.344696 12.640910 13.299705 9.070213 10.171645 10 C 7.251147 5.802721 5.989093 4.010248 2.081228 11 C 6.587506 3.970840 5.063399 3.752886 1.345897 12 C 4.073176 2.990385 5.799839 2.416510 1.448734 13 C 4.022435 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883572 2.439743 3.839578 15 C 3.722841 3.833538 5.628264 2.923686 5.025812 16 C 1.735085 4.170677 7.187053 2.960866 4.267563 17 C 1.717396 6.246219 9.560648 5.022275 5.933505 18 C 2.539891 6.278363 8.839506 4.126893 5.347088 19 C 8.189897 11.526714 12.394062 8.040682 9.175997 20 C 3.985000 7.572577 9.566486 4.811181 6.058083 21 C 4.697757 8.640234 10.910385 6.128382 7.046181 22 C 6.072624 9.873467 11.727300 7.017813 7.956925 23 C 6.756354 10.156463 11.333955 6.819905 8.000940 24 C 6.293369 9.272668 10.048660 5.669012 7.146984 25 C 4.977359 7.950285 9.091981 4.531254 6.123606 26 C 5.238760 2.370164 3.619858 2.354003 2.965825 27 C 6.417256 3.621917 2.346136 2.648047 3.586685 28 C 7.574840 4.073366 1.342717 4.033841 4.586429 29 C 7.798147 3.615651 2.348522 4.944302 5.058933 30 C 6.863495 2.344520 3.606829 4.793038 4.637327 31 C 5.543782 1.354142 4.062138 3.677473 3.626831 32 H 8.052994 6.876823 6.619319 4.733873 3.122419 33 H 6.741857 3.354773 4.852947 4.236802 2.134843 34 H 4.181184 4.770745 5.748195 0.973760 3.183637 35 H 2.831888 2.246962 6.200327 3.357538 4.126197 36 H 2.453792 7.148862 10.638361 6.086177 6.859387 37 H 4.418927 8.628412 11.412554 6.622071 7.290701 38 H 6.772908 10.727119 12.768298 8.038034 8.804857 39 H 7.120560 9.733239 9.916308 5.859280 7.478745 40 H 4.917200 7.348789 8.096207 3.682623 5.626405 41 H 6.584175 4.512205 2.586957 2.259941 3.711540 42 H 8.830673 4.506544 2.587024 5.986981 6.021173 43 H 7.284433 2.556014 4.507962 5.759128 5.368629 44 H 4.099368 2.295437 6.129115 3.358713 2.079731 45 H 3.528871 3.834575 6.740002 2.710515 2.046093 46 H 4.207832 4.674341 5.550706 2.576375 5.129766 47 H 3.481446 4.403170 6.597184 3.915381 5.940056 48 H 4.618363 3.532676 4.883506 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464728 6.428687 0.000000 9 N 9.207820 11.315682 7.629617 0.000000 10 C 1.319421 1.359553 5.750865 10.006881 0.000000 11 C 2.202126 1.319630 5.653493 11.360877 2.087867 12 C 2.432790 3.601824 3.346472 10.005948 3.472366 13 C 3.282605 4.360226 2.972079 10.022142 4.254808 14 C 4.611715 5.855509 2.478427 10.051282 5.708333 15 C 5.705193 6.848983 3.166090 10.353184 6.717505 16 C 4.736532 6.420756 1.301190 8.886270 5.995703 17 C 6.081366 8.065467 2.308009 7.753435 7.398733 18 C 5.284369 7.388162 1.381191 6.860739 6.590720 19 C 8.279956 10.440689 6.489054 1.157718 9.161409 20 C 5.670773 7.897864 2.466489 5.386493 6.901290 21 C 6.584494 8.831951 3.731377 4.830817 7.779365 22 C 7.306508 9.560855 4.876782 3.507953 8.398366 23 C 7.221374 9.439968 5.083079 2.596146 8.218953 24 C 6.397102 8.570077 4.250933 3.509539 7.389367 25 C 5.566246 7.756603 2.869543 4.833136 6.686085 26 C 3.978686 4.260549 4.437491 11.381282 4.575077 27 C 4.322954 4.305400 5.222552 11.599608 4.647583 28 C 5.389962 4.840269 6.571126 12.929737 5.466851 29 C 6.083117 5.309308 7.227448 13.990074 6.150520 30 C 5.843925 5.269008 6.685742 13.817515 6.095146 31 C 4.859050 4.763396 5.349152 12.575048 5.355971 32 H 2.099207 2.151594 6.380495 9.735725 1.080589 33 H 3.230348 2.149850 6.130053 12.292459 3.149119 34 H 3.184537 4.939158 1.996289 8.188139 4.300788 35 H 5.108036 6.107516 3.321353 10.945047 6.144378 36 H 6.957249 8.965082 3.350487 7.704954 8.263769 37 H 6.952128 9.151464 4.067917 5.637019 8.172943 38 H 8.139192 10.377368 5.836365 3.485727 9.203267 39 H 6.652279 8.716555 4.893916 3.488759 7.522234 40 H 5.146916 7.227971 2.520393 5.649502 6.236810 41 H 4.117547 4.374747 4.992365 10.825837 4.447745 42 H 7.020235 6.016808 8.302770 15.001211 6.959637 43 H 6.640600 5.952163 7.431857 14.707602 6.870598 44 H 3.261988 3.974660 4.036355 10.907629 4.128459 45 H 2.514255 4.194641 2.729293 9.137465 3.750337 46 H 5.575810 6.859397 2.970275 9.616373 6.573423 47 H 6.619097 7.851085 3.465959 10.531797 7.694371 48 H 6.029978 6.829784 4.171006 11.311874 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756164 2.548380 1.560127 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956440 2.519246 1.506546 2.483372 17 C 7.214459 4.761975 4.812055 3.914128 4.678571 18 C 6.674040 4.354090 4.270817 3.670322 4.345707 19 C 10.400541 8.933195 8.942127 8.924769 9.257266 20 C 7.397394 5.332088 5.290034 4.937467 5.477208 21 C 8.384920 6.363236 6.525753 6.143769 6.767197 22 C 9.270148 7.443635 7.596302 7.343457 7.881416 23 C 9.271455 7.635747 7.632750 7.538685 7.920470 24 C 8.389228 6.804464 6.612806 6.601529 6.860761 25 C 7.406419 5.607260 5.355525 5.238503 5.550035 26 C 3.204736 2.505951 1.524018 2.531182 3.008094 27 C 3.581213 3.566356 2.536460 3.624468 3.678047 28 C 4.212661 4.696450 3.806789 4.770070 4.688068 29 C 4.522280 5.052051 4.347542 5.121791 5.142008 30 C 4.224752 4.366846 3.843046 4.414747 4.684285 31 C 3.570038 3.090481 2.553974 3.112022 3.646443 32 H 3.131142 4.457894 5.180792 6.613880 7.562436 33 H 1.081539 2.859105 3.531497 4.813189 5.838040 34 H 4.318457 2.635008 1.931291 2.521939 3.087156 35 H 4.885356 2.765289 2.165576 1.093144 2.160361 36 H 8.138190 5.719089 5.870129 4.950114 5.679527 37 H 8.620123 6.508244 6.806798 6.303673 7.044456 38 H 10.108603 8.302757 8.556049 8.275099 8.863064 39 H 8.644065 7.270341 6.963205 7.082453 7.203595 40 H 6.853557 5.127578 4.644060 4.613839 4.771930 41 H 3.884463 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096885 5.430437 6.173878 6.111708 43 H 4.883269 5.043548 4.687996 5.084984 5.401485 44 H 2.742173 1.091383 2.188267 2.814222 4.237459 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991919 4.195688 2.767957 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938567 3.764853 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236682 5.761376 10.327941 6.781753 27 C 4.888407 7.255704 6.591165 10.609841 7.425907 28 C 6.138535 8.540379 7.941088 11.958271 8.807422 29 C 6.574914 8.973688 8.563276 12.979140 9.578883 30 C 5.853506 8.176274 7.947072 12.757371 9.094506 31 C 4.505100 6.810732 6.585069 11.495761 7.753091 32 H 6.788917 8.019763 7.120558 8.983532 7.223201 33 H 5.690459 7.598446 7.197693 11.301072 8.072325 34 H 2.504683 4.260984 3.244876 7.134567 3.842410 35 H 2.120529 4.257471 4.328009 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600765 2.935603 37 H 4.817788 2.736322 2.724473 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405573 40 H 3.774801 4.025589 2.684692 4.598869 2.150006 41 H 4.927425 7.185819 6.345012 9.879735 6.994636 42 H 7.640291 10.040519 9.641592 14.004927 10.652594 43 H 6.486261 8.714651 8.629119 13.629447 9.850485 44 H 3.346438 5.072536 4.942845 9.818273 6.063569 45 H 2.568046 3.920099 3.501866 8.053070 4.426060 46 H 2.756480 4.792960 4.176453 8.557142 5.071382 47 H 2.695911 4.495574 4.397020 9.427582 5.582280 48 H 3.437557 5.712125 5.400462 10.232172 6.522795 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090375 9.055537 7.963850 6.748006 27 C 8.745398 9.665195 9.434401 8.229453 7.135684 28 C 10.127237 11.051313 10.803435 9.580466 8.506779 29 C 10.857424 11.880527 11.761691 10.597298 9.443604 30 C 10.304820 11.424993 11.467220 10.398943 9.160065 31 C 8.941148 10.082205 10.179496 9.159756 7.891889 32 H 8.018130 8.471298 8.183312 7.399782 6.885542 33 H 9.083753 10.056195 10.119621 9.224234 8.159543 34 H 5.164898 6.049796 5.881163 4.765451 3.585597 35 H 6.797232 8.069104 8.395337 7.546512 6.170298 36 H 2.925420 4.245399 5.260433 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335563 9.140747 8.776177 7.516144 6.523530 42 H 11.936919 12.950531 12.805822 11.622196 10.488554 43 H 11.010288 12.182487 12.310684 11.291800 10.020982 44 H 7.008326 8.169274 8.490678 7.734554 6.499954 45 H 5.359757 6.452241 6.740502 6.028879 4.845859 46 H 6.428533 7.414036 7.283357 6.127341 4.895860 47 H 6.782571 7.935638 8.076625 7.110006 5.797877 48 H 7.827477 8.928372 8.918377 7.807338 6.525317 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544913 5.476035 6.264509 7.038955 7.092960 33 H 3.034787 3.512278 3.880231 3.869214 3.431273 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019570 4.063752 36 H 7.287576 8.329531 9.607630 10.007327 9.163340 37 H 8.326099 9.169403 10.532884 11.146667 10.470420 38 H 10.063554 10.683265 12.069434 12.867067 12.364920 39 H 8.202708 8.286520 9.589987 10.701484 10.643141 40 H 5.939809 6.211920 7.563709 8.552723 8.362280 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960305 4.027794 45 H 3.456949 4.471115 5.687872 6.111808 5.415214 46 H 3.349250 3.698026 4.806166 5.522571 5.295058 47 H 4.008993 4.733384 5.660671 5.994464 5.439580 48 H 2.668673 3.179045 3.942081 4.286194 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928650 4.897662 0.000000 35 H 2.794233 7.125438 4.732063 3.525412 0.000000 36 H 7.802120 8.839820 8.525032 5.301007 5.200430 37 H 9.088645 8.481688 9.249761 5.693070 6.803283 38 H 11.008785 9.237524 10.896751 7.073183 8.938342 39 H 9.476075 7.437655 9.508777 5.044937 8.090184 40 H 7.150047 6.496163 7.571687 2.796141 5.628844 41 H 3.371672 5.128914 4.093392 3.183355 4.515383 42 H 3.388311 7.799574 4.631028 6.936516 6.026701 43 H 2.134222 7.888153 3.953949 6.557564 4.531529 44 H 2.794355 5.163904 2.704167 3.625320 2.586073 45 H 4.097227 4.597397 3.802841 2.518765 3.093424 46 H 4.291467 7.307737 6.166824 2.638697 3.062679 47 H 4.444622 8.538646 6.761849 3.911806 2.516202 48 H 3.115902 7.775869 5.644761 3.736519 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710546 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750643 4.297057 4.959206 2.480373 0.000000 41 H 8.262569 8.872398 10.181832 7.468419 5.552275 42 H 11.069559 12.229778 13.941313 11.687619 9.578423 43 H 9.649585 11.089917 13.089014 11.590460 9.267730 44 H 5.959289 7.005670 8.971317 8.264028 6.072786 45 H 4.826614 5.466957 7.273219 6.602206 4.538072 46 H 5.805942 6.864295 8.441829 6.355356 4.009992 47 H 5.389060 6.971814 8.869947 7.526370 5.130834 48 H 6.710910 8.106939 9.920514 8.073282 5.681879 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957380 4.500023 0.000000 45 H 4.551776 7.167041 6.063529 1.778651 0.000000 46 H 3.526547 6.486300 6.131788 4.755636 4.373537 47 H 4.898590 6.915768 6.024327 4.920831 4.846717 48 H 3.518231 5.189464 4.628738 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455868844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000008 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3581 3415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1630 133. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000050 -0.000003740 -0.000001755 2 9 -0.000001048 -0.000001544 -0.000000393 3 9 0.000001605 0.000003763 0.000001254 4 8 0.000000613 0.000001082 0.000000320 5 7 -0.000002315 0.000000871 0.000001273 6 7 -0.000002637 0.000001716 0.000001594 7 7 -0.000003445 0.000002738 0.000002353 8 7 0.000000731 -0.000001163 -0.000000661 9 7 0.000001235 0.000001280 0.000000273 10 6 -0.000003266 0.000002767 0.000002372 11 6 -0.000003048 0.000001586 0.000001722 12 6 -0.000001765 -0.000000276 0.000000412 13 6 -0.000000035 0.000000019 0.000000003 14 6 0.000000720 -0.000001300 -0.000000896 15 6 0.000002413 -0.000001004 -0.000001246 16 6 0.000000515 -0.000001833 -0.000001092 17 6 0.000000131 -0.000003301 -0.000001618 18 6 0.000000399 -0.000002003 -0.000001038 19 6 0.000000967 0.000000731 -0.000000078 20 6 0.000000558 -0.000001271 -0.000000815 21 6 -0.000000038 -0.000001940 -0.000000940 22 6 0.000000137 -0.000001315 -0.000000621 23 6 0.000000906 0.000000058 -0.000000260 24 6 0.000001515 0.000000741 -0.000000101 25 6 0.000001271 0.000000109 -0.000000356 26 6 0.000000114 0.000000585 0.000000216 27 6 0.000000793 0.000001968 0.000000661 28 6 0.000000931 0.000002455 0.000000910 29 6 0.000000377 0.000001657 0.000000652 30 6 -0.000000274 0.000000307 0.000000213 31 6 -0.000000381 -0.000000225 0.000000067 32 1 -0.000003486 0.000003598 0.000002803 33 1 -0.000003059 0.000001104 0.000001483 34 1 0.000000600 0.000000702 0.000000140 35 1 0.000000232 -0.000002110 -0.000001055 36 1 -0.000000154 -0.000004181 -0.000001941 37 1 -0.000000639 -0.000002999 -0.000001204 38 1 -0.000000339 -0.000001835 -0.000000765 39 1 0.000002064 0.000001812 0.000000194 40 1 0.000001789 0.000000629 -0.000000264 41 1 0.000001238 0.000002606 0.000000836 42 1 0.000000514 0.000002094 0.000000817 43 1 -0.000000706 -0.000000384 0.000000039 44 1 -0.000002241 -0.000001093 0.000000219 45 1 -0.000001860 -0.000000739 0.000000236 46 1 0.000002895 -0.000000173 -0.000001002 47 1 0.000002935 -0.000001923 -0.000001850 48 1 0.000002585 -0.000000628 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004181 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000023 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 38 73 77 83 DE= -1.91D-11 DEPred=-2.82D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00142 0.00175 0.00303 0.00427 0.00513 Eigenvalues --- 0.00670 0.00826 0.01013 0.01396 0.01621 Eigenvalues --- 0.01717 0.01830 0.01946 0.02096 0.02106 Eigenvalues --- 0.02152 0.02157 0.02189 0.02190 0.02201 Eigenvalues --- 0.02208 0.02212 0.02224 0.02234 0.02242 Eigenvalues --- 0.02259 0.02273 0.02298 0.02316 0.02401 Eigenvalues --- 0.02495 0.02971 0.03484 0.04390 0.04528 Eigenvalues --- 0.04796 0.05186 0.05222 0.05544 0.05662 Eigenvalues --- 0.05802 0.06001 0.06530 0.06747 0.06972 Eigenvalues --- 0.07755 0.08401 0.08947 0.09500 0.12615 Eigenvalues --- 0.14629 0.15312 0.15830 0.15866 0.15946 Eigenvalues --- 0.15991 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16020 0.16065 0.16292 0.17060 0.17423 Eigenvalues --- 0.18926 0.19519 0.21336 0.22005 0.22090 Eigenvalues --- 0.22871 0.23074 0.23092 0.23748 0.23888 Eigenvalues --- 0.24074 0.24568 0.24705 0.24886 0.24973 Eigenvalues --- 0.25164 0.25588 0.25937 0.26119 0.27353 Eigenvalues --- 0.28644 0.29358 0.29775 0.30775 0.32210 Eigenvalues --- 0.32814 0.33462 0.34161 0.34498 0.34602 Eigenvalues --- 0.34667 0.34740 0.35062 0.35414 0.35447 Eigenvalues --- 0.35493 0.35516 0.35550 0.35551 0.35595 Eigenvalues --- 0.35791 0.35952 0.36133 0.36298 0.37370 Eigenvalues --- 0.38536 0.38976 0.40360 0.42527 0.42604 Eigenvalues --- 0.43262 0.43990 0.45835 0.45963 0.46271 Eigenvalues --- 0.46593 0.46866 0.47023 0.47444 0.47855 Eigenvalues --- 0.48102 0.48717 0.50296 0.50813 0.52257 Eigenvalues --- 0.53069 0.53851 0.54326 0.56598 0.60429 Eigenvalues --- 0.65189 0.68102 1.30112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.89201095D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.92907 0.07093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 -0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 -0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 -0.00000 0.00000 0.00000 2.10539 A52 2.09766 0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 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A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 -0.00000 -0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 -0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 -0.00000 -0.00000 0.00000 0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 0.00000 -0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 -0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 0.00000 0.00000 -0.00000 -0.00000 3.12135 D3 0.00730 -0.00000 -0.00000 -0.00000 -0.00000 0.00730 D4 -3.11141 -0.00000 -0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 0.00000 0.00000 -0.00000 -0.00000 1.21177 D6 -0.90988 0.00000 0.00000 -0.00000 -0.00000 -0.90988 D7 -3.00710 -0.00000 0.00000 -0.00000 -0.00000 -3.00710 D8 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 -0.00000 0.00000 0.00000 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D12 -3.07727 -0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 -0.00000 0.00000 -0.00001 -0.00001 0.07166 D14 -1.57958 -0.00000 -0.00000 -0.00000 -0.00001 -1.57958 D15 2.56553 -0.00000 -0.00000 -0.00001 -0.00001 2.56552 D16 0.51207 -0.00000 -0.00000 -0.00001 -0.00001 0.51206 D17 1.48216 -0.00000 -0.00000 0.00000 -0.00000 1.48216 D18 -0.65592 -0.00000 -0.00000 0.00000 -0.00000 -0.65592 D19 -2.70938 -0.00000 -0.00000 -0.00000 -0.00000 -2.70938 D20 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00152 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.00591 -0.00000 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0.00000 0.00000 0.00000 -3.12190 D43 -0.99880 0.00000 0.00000 0.00000 0.00000 -0.99880 D44 1.06573 -0.00000 0.00000 -0.00000 -0.00000 1.06573 D45 1.05736 0.00000 0.00000 -0.00000 0.00000 1.05736 D46 -3.10271 0.00000 0.00000 -0.00000 0.00000 -3.10271 D47 -1.03818 0.00000 0.00000 -0.00000 -0.00000 -1.03818 D48 -0.02451 -0.00000 -0.00000 -0.00000 -0.00000 -0.02451 D49 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13252 D50 2.04489 0.00000 -0.00000 -0.00000 -0.00000 2.04489 D51 -1.06313 0.00000 -0.00000 0.00000 0.00000 -1.06312 D52 -2.12568 0.00000 -0.00000 -0.00000 -0.00000 -2.12568 D53 1.04949 0.00000 0.00000 0.00000 0.00000 1.04949 D54 1.01219 -0.00000 0.00000 0.00000 0.00000 1.01219 D55 3.10668 -0.00000 0.00000 0.00000 0.00000 3.10668 D56 -1.08205 -0.00000 0.00000 0.00000 0.00000 -1.08204 D57 -1.12078 0.00000 0.00000 0.00000 0.00000 -1.12078 D58 0.97372 0.00000 0.00000 0.00000 0.00000 0.97372 D59 3.06817 0.00000 0.00000 0.00000 0.00000 3.06818 D60 3.09383 0.00000 0.00000 0.00000 0.00000 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-0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 -0.00000 -3.13906 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 0.000014 0.000004 NO Predicted change in Energy=-2.040607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962867 7.941691 6.658601 2 9 0 -2.021701 10.798216 2.891777 3 9 0 2.340162 9.548760 -0.065738 4 8 0 1.107780 8.410815 4.429560 5 7 0 1.137118 11.162259 5.060786 6 7 0 2.176236 10.890432 5.875303 7 7 0 2.718753 12.534281 4.423067 8 7 0 -0.480995 7.355509 6.489420 9 7 0 3.709327 4.232314 12.048008 10 6 0 3.097568 11.737427 5.457431 11 6 0 1.479985 12.138111 4.199627 12 6 0 -0.086322 10.389868 5.134534 13 6 0 -0.045582 9.171310 4.177167 14 6 0 -1.328652 8.303231 4.362003 15 6 0 -1.298317 7.074208 3.443599 16 6 0 -1.460454 7.856829 5.794845 17 6 0 -2.194786 7.253677 8.031969 18 6 0 -0.875199 7.013577 7.768238 19 6 0 2.936692 4.705257 11.327125 20 6 0 0.108125 6.427772 8.697543 21 6 0 -0.141857 6.379983 10.075016 22 6 0 0.780149 5.813322 10.940731 23 6 0 1.975530 5.291966 10.432130 24 6 0 2.241564 5.342690 9.059764 25 6 0 1.310149 5.908424 8.201737 26 6 0 0.055294 9.666600 2.739411 27 6 0 1.169649 9.361772 1.958932 28 6 0 1.256987 9.855264 0.666162 29 6 0 0.273916 10.652383 0.102187 30 6 0 -0.842610 10.962895 0.872024 31 6 0 -0.929584 10.468176 2.162355 32 1 0 4.074014 11.786710 5.917645 33 1 0 0.802440 12.521179 3.448681 34 1 0 0.991276 7.991009 5.300421 35 1 0 -2.195760 8.921217 4.114652 36 1 0 -2.751479 7.047868 8.934010 37 1 0 -1.055108 6.803952 10.478669 38 1 0 0.585992 5.779362 12.006706 39 1 0 3.170519 4.938100 8.674139 40 1 0 1.505536 5.945692 7.136336 41 1 0 1.963376 8.748353 2.365255 42 1 0 0.385680 11.017528 -0.911559 43 1 0 -1.644745 11.582278 0.488370 44 1 0 -0.932477 11.037362 4.898123 45 1 0 -0.174729 10.048379 6.167505 46 1 0 -0.407985 6.477758 3.652732 47 1 0 -2.184013 6.456658 3.607626 48 1 0 -1.277957 7.380585 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820217 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664640 4.225886 4.798061 0.000000 5 N 5.452975 3.849060 5.507444 2.823075 0.000000 6 N 5.976537 5.150981 6.092858 3.062723 1.347996 7 N 7.640045 5.275479 5.404261 4.426991 2.188767 8 N 2.555762 5.212393 7.465881 2.807294 4.376143 9 N 9.344697 12.640899 13.299701 9.070207 10.171611 10 C 7.251158 5.802724 5.989100 4.010252 2.081228 11 C 6.587520 3.970843 5.063396 3.752885 1.345897 12 C 4.073188 2.990385 5.799838 2.416510 1.448734 13 C 4.022440 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883573 2.439742 3.839578 15 C 3.722833 3.833539 5.628267 2.923686 5.025812 16 C 1.735085 4.170679 7.187054 2.960866 4.267562 17 C 1.717396 6.246222 9.560649 5.022276 5.933508 18 C 2.539891 6.278362 8.839507 4.126893 5.347081 19 C 8.189898 11.526704 12.394059 8.040676 9.175966 20 C 3.985000 7.572573 9.566486 4.811179 6.058068 21 C 4.697757 8.640227 10.910383 6.128380 7.046165 22 C 6.072624 9.873459 11.727298 7.017810 7.956903 23 C 6.756355 10.156455 11.333953 6.819901 8.000913 24 C 6.293369 9.272662 10.048658 5.669007 7.146958 25 C 4.977359 7.950281 9.091981 4.531250 6.123585 26 C 5.238764 2.370164 3.619858 2.354003 2.965826 27 C 6.417258 3.621917 2.346136 2.648047 3.586685 28 C 7.574843 4.073366 1.342717 4.033840 4.586428 29 C 7.798151 3.615651 2.348522 4.944301 5.058932 30 C 6.863500 2.344520 3.606829 4.793037 4.637327 31 C 5.543788 1.354142 4.062138 3.677473 3.626832 32 H 8.053004 6.876826 6.619330 4.733879 3.122419 33 H 6.741871 3.354775 4.852938 4.236797 2.134843 34 H 4.181187 4.770745 5.748195 0.973760 3.183633 35 H 2.831889 2.246964 6.200328 3.357537 4.126198 36 H 2.453792 7.148865 10.638362 6.086179 6.859392 37 H 4.418927 8.628406 11.412553 6.622070 7.290689 38 H 6.772908 10.727110 12.768296 8.038031 8.804835 39 H 7.120560 9.733232 9.916306 5.859273 7.478716 40 H 4.917201 7.348787 8.096208 3.682618 5.626385 41 H 6.584177 4.512206 2.586957 2.259941 3.711540 42 H 8.830677 4.506544 2.587024 5.986981 6.021171 43 H 7.284439 2.556015 4.507961 5.759128 5.368628 44 H 4.099383 2.295436 6.129113 3.358713 2.079731 45 H 3.528884 3.834574 6.740001 2.710516 2.046093 46 H 4.207822 4.674344 5.550710 2.576376 5.129767 47 H 3.481434 4.403171 6.597186 3.915381 5.940056 48 H 4.618356 3.532678 4.883507 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464716 6.428676 0.000000 9 N 9.207778 11.315636 7.629616 0.000000 10 C 1.319421 1.359553 5.750854 10.006832 0.000000 11 C 2.202126 1.319630 5.653483 11.360839 2.087868 12 C 2.432791 3.601824 3.346463 10.005925 3.472367 13 C 3.282609 4.360228 2.972075 10.022133 4.254812 14 C 4.611716 5.855510 2.478428 10.051282 5.708335 15 C 5.705196 6.848985 3.166096 10.353198 6.717509 16 C 4.736531 6.420755 1.301190 8.886270 5.995703 17 C 6.081367 8.065470 2.308009 7.753435 7.398734 18 C 5.284360 7.388155 1.381191 6.860739 6.590711 19 C 8.279918 10.440648 6.489054 1.157718 9.161365 20 C 5.670754 7.897846 2.466489 5.386493 6.901271 21 C 6.584474 8.831931 3.731376 4.830817 7.779343 22 C 7.306481 9.560827 4.876782 3.507953 8.398335 23 C 7.221341 9.439933 5.083079 2.596146 8.218915 24 C 6.397069 8.570043 4.250934 3.509539 7.389331 25 C 5.566220 7.756577 2.869544 4.833136 6.686058 26 C 3.978691 4.260553 4.437489 11.381274 4.575084 27 C 4.322960 4.305404 5.222551 11.599602 4.647591 28 C 5.389967 4.840271 6.571125 12.929731 5.466858 29 C 6.083120 5.309310 7.227448 13.990067 6.150525 30 C 5.843927 5.269010 6.685742 13.817506 6.095150 31 C 4.859053 4.763399 5.349151 12.575038 5.355975 32 H 2.099207 2.151594 6.380484 9.735669 1.080589 33 H 3.230347 2.149850 6.130044 12.292424 3.149119 34 H 3.184536 4.939154 1.996287 8.188133 4.300787 35 H 5.108037 6.107519 3.321352 10.945044 6.144381 36 H 6.957252 8.965086 3.350487 7.704955 8.263771 37 H 6.952113 9.151448 4.067915 5.637019 8.172926 38 H 8.139165 10.377339 5.836364 3.485726 9.203236 39 H 6.652242 8.716517 4.893916 3.488759 7.522193 40 H 5.146891 7.227948 2.520395 5.649502 6.236785 41 H 4.117554 4.374750 4.992364 10.825833 4.447754 42 H 7.020237 6.016810 8.302770 15.001204 6.959642 43 H 6.640602 5.952165 7.431856 14.707593 6.870601 44 H 3.261987 3.974660 4.036348 10.907606 4.128459 45 H 2.514253 4.194640 2.729281 9.137440 3.750335 46 H 5.575815 6.859401 2.970282 9.616389 6.573428 47 H 6.619100 7.851087 3.465969 10.531819 7.694375 48 H 6.029981 6.829786 4.171011 11.311886 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956440 2.519247 1.506547 2.483372 17 C 7.214463 4.761979 4.812057 3.914128 4.678568 18 C 6.674033 4.354086 4.270816 3.670322 4.345711 19 C 10.400507 8.933174 8.942119 8.924770 9.257279 20 C 7.397379 5.332077 5.290031 4.937467 5.477215 21 C 8.384903 6.363225 6.525749 6.143768 6.767203 22 C 9.270124 7.443619 7.596296 7.343457 7.881424 23 C 9.271427 7.635729 7.632743 7.538686 7.920481 24 C 8.389200 6.804446 6.612800 6.601531 6.860774 25 C 7.406398 5.607246 5.355520 5.238504 5.550046 26 C 3.204738 2.505950 1.524018 2.531183 3.008095 27 C 3.581212 3.566356 2.536460 3.624468 3.678048 28 C 4.212659 4.696449 3.806788 4.770071 4.688071 29 C 4.522278 5.052049 4.347541 5.121793 5.142012 30 C 4.224751 4.366844 3.843046 4.414748 4.684288 31 C 3.570039 3.090480 2.553974 3.112023 3.646445 32 H 3.131142 4.457895 5.180796 6.613883 7.562441 33 H 1.081539 2.859105 3.531495 4.813190 5.838039 34 H 4.318453 2.635006 1.931291 2.521940 3.087158 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138197 5.719095 5.870131 4.950114 5.679523 37 H 8.620111 6.508235 6.806795 6.303671 7.044459 38 H 10.108579 8.302741 8.556043 8.275098 8.863071 39 H 8.644033 7.270322 6.963198 7.082455 7.203610 40 H 6.853537 5.127565 4.644056 4.613842 4.771943 41 H 3.884463 3.816378 2.738217 3.875898 3.821547 42 H 5.345786 6.096883 5.430436 6.173880 6.111712 43 H 4.883269 5.043546 4.687996 5.084987 5.401489 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991921 4.195689 2.767958 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774321 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236683 5.761375 10.327934 6.781750 27 C 4.888407 7.255705 6.591165 10.609836 7.425905 28 C 6.138535 8.540381 7.941088 11.958266 8.807421 29 C 6.574915 8.973690 8.563276 12.979134 9.578881 30 C 5.853507 8.176276 7.947072 12.757363 9.094503 31 C 4.505101 6.810734 6.585069 11.495753 7.753088 32 H 6.788916 8.019763 7.120548 8.983483 7.223180 33 H 5.690460 7.598451 7.197689 11.301042 8.072313 34 H 2.504683 4.260986 3.244876 7.134562 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489344 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736323 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405573 40 H 3.774803 4.025589 2.684693 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879731 6.994635 42 H 7.640293 10.040521 9.641593 14.004921 10.652593 43 H 6.486263 8.714654 8.629119 13.629438 9.850482 44 H 3.346440 5.072542 4.942842 9.818253 6.063560 45 H 2.568045 3.920104 3.501861 8.053047 4.426047 46 H 2.756479 4.792956 4.176455 8.557157 5.071389 47 H 2.695912 4.495572 4.397027 9.427603 5.582292 48 H 3.437557 5.712123 5.400465 10.232183 6.522801 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040636 9.090369 9.055531 7.963845 6.748003 27 C 8.745395 9.665191 9.434397 8.229449 7.135682 28 C 10.127235 11.051310 10.803431 9.580463 8.506777 29 C 10.857421 11.880523 11.761687 10.597295 9.443602 30 C 10.304815 11.424987 11.467213 10.398939 9.160063 31 C 8.941143 10.082199 10.179489 9.159750 7.891886 32 H 8.018105 8.471264 8.183270 7.399742 6.885512 33 H 9.083738 10.056175 10.119595 9.224209 8.159524 34 H 5.164896 6.049793 5.881158 4.765446 3.585592 35 H 6.797229 8.069101 8.395335 7.546511 6.170298 36 H 2.925421 4.245400 5.260434 5.277682 4.281515 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335562 9.140745 8.776174 7.516141 6.523528 42 H 11.936915 12.950527 12.805817 11.622193 10.488553 43 H 11.010283 12.182480 12.310677 11.291796 10.020980 44 H 7.008315 8.169259 8.490660 7.734538 6.499942 45 H 5.359744 6.452223 6.740482 6.028859 4.845842 46 H 6.428539 7.414046 7.283370 6.127356 4.895872 47 H 6.782582 7.935652 8.076643 7.110026 5.797894 48 H 7.827482 8.928379 8.918387 7.807349 6.525326 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544921 5.476045 6.264519 7.038962 7.092965 33 H 3.034784 3.512271 3.880223 3.869206 3.431268 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741191 4.020845 4.968500 5.019573 4.063755 36 H 7.287578 8.329533 9.607632 10.007329 9.163343 37 H 8.326095 9.169401 10.532881 11.146663 10.470416 38 H 10.063548 10.683261 12.069430 12.867062 12.364912 39 H 8.202702 8.286516 9.589984 10.701481 10.643137 40 H 5.939807 6.211919 7.563708 8.552723 8.362280 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349253 3.698030 4.806171 5.522576 5.295063 47 H 4.008993 4.733385 5.660673 5.994466 5.439583 48 H 2.668672 3.179044 3.942082 4.286197 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978148 4.163942 0.000000 34 H 4.435483 4.928649 4.897656 0.000000 35 H 2.794235 7.125440 4.732066 3.525412 0.000000 36 H 7.802123 8.839821 8.525040 5.301009 5.200430 37 H 9.088639 8.481669 9.249751 5.693070 6.803279 38 H 11.008777 9.237488 10.896730 7.073181 8.938339 39 H 9.476070 7.437609 9.508748 5.044931 8.090185 40 H 7.150045 6.496136 7.571669 2.796135 5.628847 41 H 3.371672 5.128926 4.093385 3.183355 4.515383 42 H 3.388311 7.799581 4.631020 6.936516 6.026703 43 H 2.134222 7.888157 3.953947 6.557564 4.531532 44 H 2.794353 5.163903 2.704169 3.625319 2.586075 45 H 4.097226 4.597395 3.802841 2.518764 3.093423 46 H 4.291471 7.307744 6.166823 2.638701 3.062680 47 H 4.444623 8.538650 6.761848 3.911809 2.516201 48 H 3.115904 7.775874 5.644759 3.736519 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291956 4.959199 4.300408 0.000000 40 H 4.750642 4.297056 4.959206 2.480372 0.000000 41 H 8.262569 8.872397 10.181830 7.468416 5.552273 42 H 11.069562 12.229775 13.941308 11.687616 9.578424 43 H 9.649589 11.089912 13.089005 11.590456 9.267730 44 H 5.959297 7.005662 8.971302 8.264010 6.072776 45 H 4.826620 5.466947 7.273202 6.602185 4.538057 46 H 5.805936 6.864298 8.441838 6.355373 4.010007 47 H 5.389055 6.971820 8.869960 7.526393 5.130853 48 H 6.710907 8.106942 9.920520 8.073294 5.681889 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957376 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526549 6.486306 6.131793 4.755637 4.373537 47 H 4.898590 6.915772 6.024330 4.920832 4.846717 48 H 3.518228 5.189468 4.628743 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458912735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000022 -0.000005 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000003607 -0.000001714 2 9 -0.000001062 -0.000001572 -0.000000365 3 9 0.000001570 0.000003776 0.000001306 4 8 0.000000626 0.000001112 0.000000381 5 7 -0.000002499 0.000001044 0.000001267 6 7 -0.000002558 0.000001604 0.000001774 7 7 -0.000003636 0.000002853 0.000002504 8 7 0.000000688 -0.000001177 -0.000000968 9 7 0.000001162 0.000001194 0.000000220 10 6 -0.000003269 0.000002712 0.000002120 11 6 -0.000002869 0.000001452 0.000001516 12 6 -0.000001598 -0.000000255 0.000000424 13 6 -0.000000048 -0.000000094 0.000000094 14 6 0.000000707 -0.000001275 -0.000000791 15 6 0.000002372 -0.000001022 -0.000001262 16 6 0.000000396 -0.000001919 -0.000001037 17 6 -0.000000101 -0.000003339 -0.000001550 18 6 0.000000435 -0.000001875 -0.000001113 19 6 0.000001126 0.000000772 0.000000036 20 6 0.000000537 -0.000001231 -0.000000693 21 6 -0.000000068 -0.000001953 -0.000000777 22 6 0.000000034 -0.000001267 -0.000000613 23 6 0.000000844 0.000000041 -0.000000245 24 6 0.000001498 0.000000758 -0.000000263 25 6 0.000001522 0.000000050 -0.000000428 26 6 0.000000167 0.000000687 0.000000241 27 6 0.000000813 0.000001980 0.000000658 28 6 0.000000989 0.000002456 0.000000745 29 6 0.000000328 0.000001644 0.000000716 30 6 -0.000000287 0.000000275 0.000000183 31 6 -0.000000374 -0.000000230 -0.000000024 32 1 -0.000003508 0.000003566 0.000002828 33 1 -0.000003051 0.000001132 0.000001535 34 1 0.000000633 0.000000723 0.000000147 35 1 0.000000271 -0.000002142 -0.000001079 36 1 -0.000000173 -0.000004228 -0.000001886 37 1 -0.000000649 -0.000002998 -0.000001212 38 1 -0.000000364 -0.000001853 -0.000000757 39 1 0.000002081 0.000001797 0.000000186 40 1 0.000001779 0.000000639 -0.000000279 41 1 0.000001239 0.000002628 0.000000857 42 1 0.000000527 0.000002083 0.000000807 43 1 -0.000000719 -0.000000402 0.000000051 44 1 -0.000002237 -0.000001110 0.000000240 45 1 -0.000001910 -0.000000726 0.000000223 46 1 0.000002903 -0.000000164 -0.000001013 47 1 0.000002983 -0.000001903 -0.000001849 48 1 0.000002584 -0.000000635 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000051 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 38 73 77 84 DE= -6.82D-12 DEPred=-2.04D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00117 0.00243 0.00312 0.00439 0.00544 Eigenvalues --- 0.00688 0.00989 0.01061 0.01404 0.01617 Eigenvalues --- 0.01722 0.01835 0.01954 0.02100 0.02116 Eigenvalues --- 0.02153 0.02157 0.02186 0.02191 0.02203 Eigenvalues --- 0.02211 0.02221 0.02233 0.02241 0.02242 Eigenvalues --- 0.02262 0.02276 0.02305 0.02331 0.02417 Eigenvalues --- 0.02497 0.02995 0.03483 0.04499 0.04626 Eigenvalues --- 0.04986 0.05212 0.05430 0.05541 0.05666 Eigenvalues --- 0.05936 0.06132 0.06674 0.06934 0.07640 Eigenvalues --- 0.08325 0.08489 0.09091 0.09698 0.12677 Eigenvalues --- 0.14975 0.15566 0.15842 0.15938 0.15968 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16021 0.16135 0.16235 0.17135 0.17981 Eigenvalues --- 0.19013 0.20046 0.21413 0.22019 0.22081 Eigenvalues --- 0.22874 0.23079 0.23103 0.23701 0.24047 Eigenvalues --- 0.24461 0.24603 0.24813 0.24908 0.24966 Eigenvalues --- 0.25264 0.25574 0.25936 0.26279 0.27206 Eigenvalues --- 0.28985 0.29411 0.29878 0.30763 0.31927 Eigenvalues --- 0.33246 0.33470 0.34247 0.34546 0.34625 Eigenvalues --- 0.34705 0.34782 0.35057 0.35409 0.35488 Eigenvalues --- 0.35494 0.35541 0.35551 0.35573 0.35601 Eigenvalues --- 0.35794 0.35936 0.36133 0.36303 0.38584 Eigenvalues --- 0.38658 0.39006 0.40800 0.42558 0.42697 Eigenvalues --- 0.43833 0.44021 0.45835 0.46125 0.46555 Eigenvalues --- 0.46814 0.47017 0.47344 0.47455 0.47880 Eigenvalues --- 0.48116 0.49750 0.50566 0.51427 0.52746 Eigenvalues --- 0.53623 0.53919 0.55214 0.56909 0.60570 Eigenvalues --- 0.65274 0.67663 1.30088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.54955280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16607398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98768 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.481481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962842 7.941759 6.658625 2 9 0 -2.021709 10.798195 2.891761 3 9 0 2.340176 9.548760 -0.065730 4 8 0 1.107792 8.410840 4.429574 5 7 0 1.137099 11.162288 5.060777 6 7 0 2.176220 10.890476 5.875296 7 7 0 2.718721 12.534322 4.423049 8 7 0 -0.480990 7.355504 6.489423 9 7 0 3.709298 4.232221 12.047989 10 6 0 3.097543 11.737478 5.457418 11 6 0 1.479957 12.138138 4.199612 12 6 0 -0.086333 10.389885 5.134529 13 6 0 -0.045577 9.171321 4.177171 14 6 0 -1.328640 8.303230 4.362007 15 6 0 -1.298283 7.074197 3.443617 16 6 0 -1.460443 7.856843 5.794853 17 6 0 -2.194766 7.253738 8.031992 18 6 0 -0.875189 7.013596 7.768249 19 6 0 2.936671 4.705186 11.327112 20 6 0 0.108128 6.427770 8.697549 21 6 0 -0.141849 6.379981 10.075023 22 6 0 0.780149 5.813299 10.940732 23 6 0 1.975518 5.291920 10.432123 24 6 0 2.241547 5.342643 9.059756 25 6 0 1.310139 5.908399 8.201735 26 6 0 0.055299 9.666601 2.739411 27 6 0 1.169660 9.361778 1.958938 28 6 0 1.256996 9.855258 0.666164 29 6 0 0.273916 10.652360 0.102179 30 6 0 -0.842615 10.962868 0.872009 31 6 0 -0.929586 10.468160 2.162346 32 1 0 4.073989 11.786773 5.917631 33 1 0 0.802407 12.521194 3.448664 34 1 0 0.991285 7.991027 5.300431 35 1 0 -2.195753 8.921203 4.114645 36 1 0 -2.751455 7.047954 8.934042 37 1 0 -1.055089 6.803967 10.478682 38 1 0 0.585996 5.779338 12.006707 39 1 0 3.170491 4.938035 8.674125 40 1 0 1.505521 5.945667 7.136334 41 1 0 1.963392 8.748371 2.365269 42 1 0 0.385679 11.017496 -0.911571 43 1 0 -1.644756 11.582237 0.488347 44 1 0 -0.932494 11.037369 4.898112 45 1 0 -0.174738 10.048403 6.167502 46 1 0 -0.407946 6.477759 3.652762 47 1 0 -2.183974 6.456639 3.607644 48 1 0 -1.277920 7.380564 2.395347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820189 0.000000 3 F 8.713289 5.416076 0.000000 4 O 4.664629 4.225886 4.798062 0.000000 5 N 5.452930 3.849060 5.507444 2.823073 0.000000 6 N 5.976495 5.150980 6.092854 3.062719 1.347996 7 N 7.639999 5.275476 5.404259 4.426990 2.188767 8 N 2.555761 5.212400 7.465881 2.807301 4.376169 9 N 9.344697 12.640924 13.299709 9.070222 10.171684 10 C 7.251114 5.802722 5.989095 4.010249 2.081227 11 C 6.587473 3.970841 5.063398 3.752885 1.345897 12 C 4.073144 2.990385 5.799839 2.416509 1.448734 13 C 4.022421 2.864279 4.882263 1.404386 2.478595 14 C 2.841783 2.977721 5.883572 2.439743 3.839579 15 C 3.722861 3.833543 5.628265 2.923683 5.025811 16 C 1.735084 4.170673 7.187053 2.960866 4.267559 17 C 1.717396 6.246207 9.560645 5.022270 5.933482 18 C 2.539891 6.278362 8.839506 4.126894 5.347088 19 C 8.189898 11.526727 12.394066 8.040690 9.176033 20 C 3.985000 7.572581 9.566487 4.811185 6.058098 21 C 4.697758 8.640240 10.910384 6.128383 7.046193 22 C 6.072625 9.873476 11.727300 7.017816 7.956945 23 C 6.756355 10.156473 11.333957 6.819912 8.000971 24 C 6.293369 9.272678 10.048664 5.669023 7.147021 25 C 4.977360 7.950292 9.091985 4.531264 6.123636 26 C 5.238749 2.370164 3.619858 2.354002 2.965824 27 C 6.417249 3.621917 2.346136 2.648047 3.586683 28 C 7.574834 4.073367 1.342717 4.033840 4.586429 29 C 7.798138 3.615651 2.348522 4.944301 5.058934 30 C 6.863482 2.344520 3.606829 4.793037 4.637328 31 C 5.543768 1.354142 4.062138 3.677472 3.626831 32 H 8.052962 6.876824 6.619322 4.733874 3.122419 33 H 6.741823 3.354773 4.852944 4.236798 2.134843 34 H 4.181177 4.770746 5.748193 0.973760 3.183644 35 H 2.831885 2.246962 6.200324 3.357538 4.126201 36 H 2.453792 7.148846 10.638357 6.086171 6.859358 37 H 4.418928 8.628417 11.412552 6.622069 7.290703 38 H 6.772909 10.727129 12.768298 8.038035 8.804874 39 H 7.120560 9.733250 9.916314 5.859293 7.478790 40 H 4.917200 7.348794 8.096213 3.682637 5.626439 41 H 6.584171 4.512205 2.586957 2.259941 3.711538 42 H 8.830664 4.506544 2.587024 5.986980 6.021174 43 H 7.284419 2.556015 4.507962 5.759128 5.368630 44 H 4.099332 2.295439 6.129116 3.358713 2.079731 45 H 3.528835 3.834576 6.740002 2.710515 2.046093 46 H 4.207851 4.674347 5.550712 2.576374 5.129765 47 H 3.481480 4.403173 6.597183 3.915379 5.940055 48 H 4.618381 3.532683 4.883503 3.300177 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464745 6.428702 0.000000 9 N 9.207868 11.315733 7.629617 0.000000 10 C 1.319421 1.359553 5.750881 10.006935 0.000000 11 C 2.202126 1.319630 5.653507 11.360920 2.087867 12 C 2.432790 3.601824 3.346486 10.005976 3.472366 13 C 3.282606 4.360226 2.972085 10.022154 4.254809 14 C 4.611716 5.855510 2.478425 10.051280 5.708334 15 C 5.705192 6.848983 3.166075 10.353159 6.717505 16 C 4.736529 6.420752 1.301190 8.886270 5.995701 17 C 6.081342 8.065444 2.308009 7.753436 7.398709 18 C 5.284370 7.388164 1.381191 6.860739 6.590721 19 C 8.280000 10.440735 6.489054 1.157718 9.161459 20 C 5.670790 7.897880 2.466489 5.386493 6.901308 21 C 6.584506 8.831963 3.731379 4.830817 7.779377 22 C 7.306531 9.560879 4.876784 3.507953 8.398390 23 C 7.221412 9.440006 5.083079 2.596146 8.218994 24 C 6.397149 8.570122 4.250932 3.509539 7.389418 25 C 5.566284 7.756638 2.869541 4.833136 6.686125 26 C 3.978686 4.260549 4.437495 11.381291 4.575078 27 C 4.322954 4.305400 5.222554 11.599614 4.647585 28 C 5.389963 4.840269 6.571127 12.929743 5.466853 29 C 6.083119 5.309310 7.227450 13.990082 6.150523 30 C 5.843927 5.269010 6.685745 13.817526 6.095149 31 C 4.859051 4.763396 5.349156 12.575059 5.355972 32 H 2.099207 2.151594 6.380512 9.735786 1.080589 33 H 3.230347 2.149850 6.130064 12.292497 3.149119 34 H 3.184548 4.939166 1.996293 8.188147 4.300798 35 H 5.108040 6.107520 3.321355 10.945050 6.144382 36 H 6.957218 8.965050 3.350487 7.704956 8.263736 37 H 6.952128 9.151464 4.067920 5.637019 8.172942 38 H 8.139210 10.377388 5.836367 3.485727 9.203287 39 H 6.652337 8.716612 4.893914 3.488759 7.522298 40 H 5.146960 7.228011 2.520389 5.649503 6.236856 41 H 4.117547 4.374746 4.992367 10.825842 4.447746 42 H 7.020237 6.016811 8.302771 15.001219 6.959641 43 H 6.640602 5.952166 7.431860 14.707615 6.870601 44 H 3.261988 3.974659 4.036367 10.907658 4.128459 45 H 2.514254 4.194641 2.729310 9.137495 3.750336 46 H 5.575809 6.859398 2.970256 9.616339 6.573423 47 H 6.619097 7.851085 3.465943 10.531766 7.694371 48 H 6.029976 6.829783 4.170993 11.311847 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548382 1.560127 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433252 2.956435 2.519245 1.506546 2.483373 17 C 7.214436 4.761954 4.812046 3.914128 4.678579 18 C 6.674040 4.354091 4.270817 3.670321 4.345702 19 C 10.400580 8.933221 8.942138 8.924767 9.257242 20 C 7.397409 5.332099 5.290039 4.937466 5.477194 21 C 8.384932 6.363246 6.525757 6.143770 6.767187 22 C 9.270169 7.443650 7.596308 7.343457 7.881401 23 C 9.271488 7.635770 7.632759 7.538684 7.920448 24 C 8.389266 6.804490 6.612817 6.601526 6.860736 25 C 7.406449 5.607282 5.355534 5.238499 5.550012 26 C 3.204736 2.505950 1.524018 2.531182 3.008097 27 C 3.581212 3.566356 2.536460 3.624468 3.678048 28 C 4.212660 4.696450 3.806788 4.770070 4.688070 29 C 4.522281 5.052051 4.347541 5.121791 5.142010 30 C 4.224753 4.366846 3.843046 4.414746 4.684288 31 C 3.570038 3.090481 2.553974 3.112022 3.646447 32 H 3.131142 4.457894 5.180793 6.613882 7.562435 33 H 1.081539 2.859104 3.531494 4.813189 5.838039 34 H 4.318464 2.635015 1.931292 2.521936 3.087144 35 H 4.885359 2.765293 2.165577 1.093144 2.160361 36 H 8.138160 5.719063 5.870118 4.950113 5.679539 37 H 8.620125 6.508246 6.806800 6.303676 7.044452 38 H 10.108622 8.302771 8.556054 8.275100 8.863051 39 H 8.644112 7.270373 6.963218 7.082448 7.203565 40 H 6.853590 5.127602 4.644071 4.613833 4.771903 41 H 3.884462 3.816378 2.738217 3.875898 3.821546 42 H 5.345790 6.096885 5.430436 6.173877 6.111710 43 H 4.883271 5.043549 4.687996 5.084984 5.401489 44 H 2.742173 1.091383 2.188267 2.814224 4.237463 45 H 3.313246 1.091540 2.178847 2.763500 4.186622 46 H 5.991921 4.195689 2.767958 2.164036 1.091870 47 H 6.786328 4.711890 3.502371 2.170382 1.092123 48 H 5.787553 4.240167 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715895 3.025210 2.502091 3.721552 1.400788 22 C 5.972972 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539451 4.938568 3.764853 2.455697 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861142 6.236675 5.761375 10.327949 6.781756 27 C 4.888406 7.255700 6.591165 10.609847 7.425909 28 C 6.138533 8.540375 7.941088 11.958276 8.807424 29 C 6.574911 8.973682 8.563275 12.979147 9.578885 30 C 5.853503 8.176265 7.947071 12.757381 9.094509 31 C 4.505097 6.810723 6.585068 11.495771 7.753095 32 H 6.788914 8.019740 7.120560 8.983588 7.223220 33 H 5.690454 7.598424 7.197693 11.301107 8.072338 34 H 2.504681 4.260979 3.244876 7.134575 3.842414 35 H 2.120529 4.257470 4.328011 9.804910 5.703339 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817791 2.736320 2.724473 4.588994 2.160331 38 H 6.862293 5.069995 4.650051 2.672326 3.405782 39 H 6.185078 5.878844 4.636388 2.673430 3.405574 40 H 3.774798 4.025591 2.684692 4.598870 2.150005 41 H 4.927425 7.185816 6.345012 9.879739 6.994638 42 H 7.640289 10.040513 9.641591 14.004934 10.652596 43 H 6.486258 8.714642 8.629118 13.629458 9.850488 44 H 3.346434 5.072514 4.942845 9.818300 6.063581 45 H 2.568042 3.920075 3.501867 8.053099 4.426074 46 H 2.756480 4.792967 4.176443 8.557110 5.071362 47 H 2.695914 4.495591 4.397016 9.427554 5.582266 48 H 3.437557 5.712133 5.400456 10.232147 6.522782 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040642 9.090380 9.055545 7.963859 6.748013 27 C 8.745398 9.665197 9.434406 8.229460 7.135690 28 C 10.127238 11.051315 10.803439 9.580472 8.506783 29 C 10.857426 11.880531 11.761697 10.597304 9.443608 30 C 10.304823 11.424999 11.467228 10.398951 9.160070 31 C 8.941152 10.082212 10.179505 9.159764 7.891895 32 H 8.018142 8.471323 8.183358 7.399839 6.885586 33 H 9.083763 10.056214 10.119650 9.224266 8.159568 34 H 5.164899 6.049799 5.881170 4.765461 3.585606 35 H 6.797238 8.069110 8.395340 7.546512 6.170297 36 H 2.925418 4.245399 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335563 9.140748 8.776180 7.516150 6.523536 42 H 11.936921 12.950535 12.805827 11.622202 10.488558 43 H 11.010293 12.182494 12.310693 11.291808 10.020988 44 H 7.008337 8.169291 8.490701 7.734580 6.499974 45 H 5.359769 6.452259 6.740529 6.028909 4.845885 46 H 6.428515 7.414013 7.283327 6.127307 4.895829 47 H 6.782561 7.935621 8.076599 7.109975 5.797849 48 H 7.827467 8.928358 8.918355 7.807312 6.525294 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544915 5.476037 6.264512 7.038958 7.092963 33 H 3.034784 3.512274 3.880229 3.869213 3.431273 34 H 3.200381 3.616124 5.002239 5.883803 5.639676 35 H 2.741189 4.020843 4.968496 5.019567 4.063750 36 H 7.287567 8.329526 9.607625 10.007319 9.163329 37 H 8.326100 9.169402 10.532883 11.146668 10.470423 38 H 10.063559 10.683267 12.069436 12.867071 12.364926 39 H 8.202718 8.286529 9.589995 10.701492 10.643150 40 H 5.939817 6.211928 7.563714 8.552728 8.362285 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983139 4.909240 4.960306 4.027795 45 H 3.456949 4.471115 5.687872 6.111809 5.415215 46 H 3.349256 3.698032 4.806173 5.522578 5.295066 47 H 4.008993 4.733384 5.660671 5.994463 5.439581 48 H 2.668673 3.179042 3.942079 4.286195 3.917008 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978148 4.163943 0.000000 34 H 4.435483 4.928660 4.897666 0.000000 35 H 2.794231 7.125442 4.732065 3.525411 0.000000 36 H 7.802108 8.839787 8.525003 5.301002 5.200429 37 H 9.088647 8.481685 9.249764 5.693069 6.803291 38 H 11.008791 9.237544 10.896768 7.073186 8.938349 39 H 9.476085 7.437727 9.508816 5.044949 8.090183 40 H 7.150053 6.496214 7.571714 2.796154 5.628841 41 H 3.371672 5.128916 4.093388 3.183353 4.515382 42 H 3.388311 7.799578 4.631028 6.936515 6.026697 43 H 2.134223 7.888156 3.953951 6.557564 4.531527 44 H 2.794356 5.163903 2.704167 3.625325 2.586079 45 H 4.097227 4.597395 3.802840 2.518773 3.093430 46 H 4.291474 7.307736 6.166824 2.638682 3.062680 47 H 4.444624 8.538646 6.761848 3.911795 2.516200 48 H 3.115907 7.775866 5.644761 3.736505 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710545 2.465337 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297056 4.959206 2.480373 0.000000 41 H 8.262565 8.872395 10.181831 7.468428 5.552284 42 H 11.069552 12.229779 13.941317 11.687626 9.578427 43 H 9.649573 11.089921 13.089022 11.590470 9.267734 44 H 5.959261 7.005675 8.971333 8.264057 6.072807 45 H 4.826584 5.466960 7.273234 6.602241 4.538100 46 H 5.805952 6.864284 8.441807 6.355317 4.009957 47 H 5.389082 6.971813 8.869934 7.526332 5.130800 48 H 6.710921 8.106936 9.920501 8.073250 5.681851 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957381 4.500025 0.000000 45 H 4.551775 7.167042 6.063530 1.778651 0.000000 46 H 3.526551 6.486307 6.131795 4.755638 4.373535 47 H 4.898589 6.915768 6.024328 4.920834 4.846718 48 H 3.518225 5.189465 4.628744 4.444702 4.750108 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363033 0.0722629 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9454492227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000057 0.000016 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2410 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3269 2984. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000289 -0.000003807 -0.000001676 2 9 -0.000001021 -0.000001492 -0.000000331 3 9 0.000001584 0.000003745 0.000001238 4 8 0.000000687 0.000000880 0.000000434 5 7 -0.000002479 0.000001094 0.000001429 6 7 -0.000002608 0.000001695 0.000001549 7 7 -0.000003380 0.000002894 0.000002526 8 7 0.000000759 -0.000000893 -0.000000431 9 7 0.000001231 0.000001357 0.000000259 10 6 -0.000003184 0.000002667 0.000002221 11 6 -0.000003224 0.000001206 0.000001695 12 6 -0.000001545 -0.000000272 0.000000358 13 6 -0.000000264 -0.000000031 0.000000154 14 6 0.000001103 -0.000001005 -0.000000959 15 6 0.000002213 -0.000001045 -0.000001211 16 6 0.000000787 -0.000002237 -0.000000857 17 6 0.000000145 -0.000003545 -0.000001571 18 6 0.000000430 -0.000001863 -0.000001378 19 6 0.000000861 0.000000772 -0.000000177 20 6 0.000000456 -0.000001227 -0.000000838 21 6 -0.000000044 -0.000001982 -0.000000950 22 6 0.000000109 -0.000001301 -0.000000687 23 6 0.000001066 -0.000000030 -0.000000140 24 6 0.000001391 0.000000866 -0.000000132 25 6 0.000001354 0.000000060 -0.000000378 26 6 0.000000157 0.000000590 0.000000081 27 6 0.000000891 0.000001828 0.000000662 28 6 0.000000801 0.000002502 0.000000843 29 6 0.000000498 0.000001712 0.000000607 30 6 -0.000000194 0.000000302 0.000000295 31 6 -0.000000524 -0.000000212 -0.000000126 32 1 -0.000003456 0.000003593 0.000002806 33 1 -0.000003022 0.000001234 0.000001446 34 1 0.000000548 0.000000810 0.000000088 35 1 0.000000210 -0.000002010 -0.000001062 36 1 -0.000000197 -0.000004213 -0.000001946 37 1 -0.000000663 -0.000003025 -0.000001181 38 1 -0.000000368 -0.000001836 -0.000000748 39 1 0.000002103 0.000001839 0.000000177 40 1 0.000001820 0.000000626 -0.000000237 41 1 0.000001180 0.000002613 0.000000827 42 1 0.000000516 0.000002102 0.000000854 43 1 -0.000000718 -0.000000355 0.000000075 44 1 -0.000002316 -0.000001109 0.000000204 45 1 -0.000001886 -0.000000771 0.000000218 46 1 0.000002936 -0.000000141 -0.000000986 47 1 0.000002940 -0.000001937 -0.000001859 48 1 0.000002607 -0.000000649 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000636 RMS 0.000000121 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 38 73 76 77 85 DE= 2.82D-11 DEPred=-1.48D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00217 0.00340 0.00408 0.00521 Eigenvalues --- 0.00643 0.00912 0.01020 0.01284 0.01624 Eigenvalues --- 0.01713 0.01833 0.01949 0.02088 0.02103 Eigenvalues --- 0.02152 0.02158 0.02183 0.02191 0.02203 Eigenvalues --- 0.02207 0.02211 0.02233 0.02238 0.02251 Eigenvalues --- 0.02262 0.02270 0.02289 0.02327 0.02419 Eigenvalues --- 0.02497 0.03036 0.03401 0.03918 0.04704 Eigenvalues --- 0.04936 0.05100 0.05477 0.05560 0.05673 Eigenvalues --- 0.05952 0.06120 0.06593 0.07015 0.07690 Eigenvalues --- 0.08356 0.08388 0.08982 0.09596 0.12679 Eigenvalues --- 0.14270 0.15206 0.15675 0.15826 0.15966 Eigenvalues --- 0.15978 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16029 0.16067 0.16149 0.17253 0.17477 Eigenvalues --- 0.18819 0.20133 0.21523 0.21989 0.22021 Eigenvalues --- 0.22786 0.22892 0.22966 0.23930 0.24059 Eigenvalues --- 0.24468 0.24603 0.24838 0.24944 0.24988 Eigenvalues --- 0.25226 0.25596 0.25933 0.26681 0.27677 Eigenvalues --- 0.29156 0.29524 0.29865 0.30692 0.31316 Eigenvalues --- 0.32972 0.33451 0.34274 0.34557 0.34635 Eigenvalues --- 0.34787 0.34866 0.35092 0.35369 0.35426 Eigenvalues --- 0.35473 0.35514 0.35537 0.35558 0.35589 Eigenvalues --- 0.35719 0.35943 0.36071 0.36356 0.38106 Eigenvalues --- 0.38586 0.38845 0.40400 0.42500 0.42569 Eigenvalues --- 0.43707 0.43952 0.45834 0.46048 0.46305 Eigenvalues --- 0.46855 0.47047 0.47365 0.47738 0.47969 Eigenvalues --- 0.48113 0.49723 0.50974 0.51917 0.52637 Eigenvalues --- 0.53350 0.54180 0.55339 0.56878 0.59970 Eigenvalues --- 0.64895 0.66383 1.29914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.46974602D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24042 0.75958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 -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 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.887131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962859 7.941708 6.658609 2 9 0 -2.021701 10.798211 2.891773 3 9 0 2.340165 9.548754 -0.065737 4 8 0 1.107787 8.410825 4.429567 5 7 0 1.137114 11.162274 5.060779 6 7 0 2.176242 10.890446 5.875284 7 7 0 2.718739 12.534302 4.423047 8 7 0 -0.480991 7.355513 6.489426 9 7 0 3.709309 4.232272 12.048006 10 6 0 3.097567 11.737445 5.457403 11 6 0 1.479970 12.138129 4.199619 12 6 0 -0.086321 10.389877 5.134533 13 6 0 -0.045577 9.171316 4.177171 14 6 0 -1.328646 8.303235 4.362008 15 6 0 -1.298307 7.074209 3.443608 16 6 0 -1.460448 7.856836 5.794851 17 6 0 -2.194781 7.253690 8.031976 18 6 0 -0.875196 7.013583 7.768244 19 6 0 2.936680 4.705226 11.327125 20 6 0 0.108125 6.427771 8.697548 21 6 0 -0.141863 6.379967 10.075020 22 6 0 0.780139 5.813298 10.940733 23 6 0 1.975523 5.291947 10.432132 24 6 0 2.241563 5.342685 9.059768 25 6 0 1.310152 5.908428 8.201742 26 6 0 0.055298 9.666601 2.739413 27 6 0 1.169654 9.361773 1.958935 28 6 0 1.256989 9.855258 0.666162 29 6 0 0.273914 10.652369 0.102183 30 6 0 -0.842613 10.962882 0.872018 31 6 0 -0.929583 10.468170 2.162353 32 1 0 4.074018 11.786729 5.917607 33 1 0 0.802415 12.521200 3.448683 34 1 0 0.991284 7.991021 5.300429 35 1 0 -2.195754 8.921218 4.114655 36 1 0 -2.751475 7.047883 8.934018 37 1 0 -1.055115 6.803932 10.478673 38 1 0 0.585977 5.779326 12.006706 39 1 0 3.170519 4.938099 8.674143 40 1 0 1.505543 5.945707 7.136343 41 1 0 1.963383 8.748360 2.365261 42 1 0 0.385677 11.017509 -0.911565 43 1 0 -1.644750 11.582259 0.488362 44 1 0 -0.932479 11.037367 4.898122 45 1 0 -0.174725 10.048392 6.167506 46 1 0 -0.407971 6.477764 3.652740 47 1 0 -2.184000 6.456655 3.607639 48 1 0 -1.277951 7.380583 2.395340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820211 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664639 4.225886 4.798061 0.000000 5 N 5.452970 3.849057 5.507444 2.823077 0.000000 6 N 5.976538 5.150977 6.092843 3.062714 1.347996 7 N 7.640040 5.275470 5.404258 4.426994 2.188767 8 N 2.555761 5.212395 7.465881 2.807297 4.376155 9 N 9.344696 12.640911 13.299711 9.070217 10.171650 10 C 7.251157 5.802716 5.989082 4.010247 2.081227 11 C 6.587511 3.970836 5.063404 3.752892 1.345897 12 C 4.073182 2.990385 5.799839 2.416510 1.448734 13 C 4.022437 2.864279 4.882263 1.404386 2.478595 14 C 2.841783 2.977720 5.883572 2.439743 3.839578 15 C 3.722837 3.833537 5.628264 2.923686 5.025812 16 C 1.735085 4.170677 7.187053 2.960867 4.267565 17 C 1.717396 6.246220 9.560649 5.022278 5.933513 18 C 2.539891 6.278364 8.839508 4.126896 5.347092 19 C 8.189897 11.526715 12.394067 8.040685 9.176001 20 C 3.985000 7.572577 9.566489 4.811184 6.058088 21 C 4.697757 8.640237 10.910390 6.128388 7.046194 22 C 6.072623 9.873470 11.727306 7.017819 7.956937 23 C 6.756355 10.156463 11.333959 6.819909 8.000944 24 C 6.293369 9.272666 10.048660 5.669011 7.146981 25 C 4.977360 7.950282 9.091980 4.531252 6.123601 26 C 5.238762 2.370164 3.619858 2.354003 2.965823 27 C 6.417256 3.621917 2.346136 2.648047 3.586683 28 C 7.574841 4.073366 1.342717 4.033840 4.586428 29 C 7.798147 3.615651 2.348522 4.944301 5.058932 30 C 6.863495 2.344520 3.606829 4.793037 4.637326 31 C 5.543784 1.354143 4.062138 3.677472 3.626829 32 H 8.053006 6.876817 6.619303 4.733869 3.122419 33 H 6.741858 3.354768 4.852963 4.236811 2.134843 34 H 4.181188 4.770745 5.748195 0.973760 3.183637 35 H 2.831888 2.246961 6.200326 3.357537 4.126196 36 H 2.453792 7.148864 10.638362 6.086181 6.859396 37 H 4.418927 8.628418 11.412562 6.622080 7.290720 38 H 6.772907 10.727124 12.768306 8.038042 8.804873 39 H 7.120560 9.733235 9.916306 5.859276 7.478736 40 H 4.917201 7.348783 8.096202 3.682615 5.626391 41 H 6.584177 4.512205 2.586957 2.259941 3.711539 42 H 8.830672 4.506544 2.587024 5.986981 6.021172 43 H 7.284433 2.556014 4.507962 5.759128 5.368627 44 H 4.099373 2.295437 6.129116 3.358713 2.079730 45 H 3.528879 3.834576 6.740002 2.710516 2.046094 46 H 4.207830 4.674340 5.550703 2.576374 5.129766 47 H 3.481439 4.403171 6.597184 3.915380 5.940056 48 H 4.618358 3.532675 4.883506 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464730 6.428690 0.000000 9 N 9.207827 11.315694 7.629618 0.000000 10 C 1.319421 1.359553 5.750868 10.006893 0.000000 11 C 2.202126 1.319630 5.653495 11.360885 2.087867 12 C 2.432790 3.601823 3.346471 10.005949 3.472366 13 C 3.282602 4.360226 2.972078 10.022144 4.254805 14 C 4.611713 5.855508 2.478427 10.051283 5.708331 15 C 5.705190 6.848983 3.166092 10.353187 6.717503 16 C 4.736536 6.420758 1.301190 8.886270 5.995707 17 C 6.081378 8.065477 2.308009 7.753435 7.398746 18 C 5.284377 7.388170 1.381191 6.860739 6.590729 19 C 8.279963 10.440700 6.489054 1.157718 9.161421 20 C 5.670780 7.897872 2.466489 5.386493 6.901300 21 C 6.584513 8.831969 3.731378 4.830817 7.779387 22 C 7.306526 9.560873 4.876783 3.507953 8.398387 23 C 7.221382 9.439978 5.083080 2.596146 8.218964 24 C 6.397097 8.570077 4.250933 3.509539 7.389366 25 C 5.566240 7.756601 2.869542 4.833136 6.686082 26 C 3.978679 4.260546 4.437492 11.381284 4.575070 27 C 4.322944 4.305398 5.222553 11.599611 4.647574 28 C 5.389952 4.840266 6.571127 12.929742 5.466841 29 C 6.083109 5.309304 7.227449 13.990078 6.150511 30 C 5.843919 5.269003 6.685742 13.817518 6.095139 31 C 4.859045 4.763391 5.349152 12.575050 5.355964 32 H 2.099207 2.151594 6.380498 9.735739 1.080589 33 H 3.230348 2.149850 6.130055 12.292466 3.149119 34 H 3.184533 4.939160 1.996291 8.188141 4.300786 35 H 5.108035 6.107514 3.321353 10.945047 6.144376 36 H 6.957265 8.965093 3.350487 7.704954 8.263784 37 H 6.952155 9.151488 4.067918 5.637019 8.172972 38 H 8.139216 10.377392 5.836366 3.485727 9.203295 39 H 6.652266 8.716549 4.893915 3.488759 7.522224 40 H 5.146897 7.227960 2.520391 5.649503 6.236795 41 H 4.117536 4.374747 4.992366 10.825842 4.447735 42 H 7.020227 6.016804 8.302770 15.001215 6.959628 43 H 6.640595 5.952157 7.431856 14.707605 6.870591 44 H 3.261989 3.974658 4.036352 10.907628 4.128459 45 H 2.514258 4.194642 2.729291 9.137464 3.750339 46 H 5.575807 6.859399 2.970279 9.616377 6.573420 47 H 6.619095 7.851085 3.465960 10.531798 7.694369 48 H 6.029975 6.829784 4.171008 11.311878 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506546 2.483372 17 C 7.214465 4.761980 4.812057 3.914128 4.678568 18 C 6.674044 4.354092 4.270818 3.670322 4.345707 19 C 10.400548 8.933195 8.942129 8.924770 9.257269 20 C 7.397399 5.332089 5.290036 4.937467 5.477209 21 C 8.384933 6.363243 6.525758 6.143770 6.767197 22 C 9.270161 7.443641 7.596307 7.343459 7.881416 23 C 9.271462 7.635748 7.632751 7.538686 7.920472 24 C 8.389227 6.804458 6.612804 6.601529 6.860765 25 C 7.406416 5.607253 5.355522 5.238502 5.550039 26 C 3.204738 2.505950 1.524018 2.531182 3.008095 27 C 3.581217 3.566356 2.536460 3.624468 3.678048 28 C 4.212664 4.696450 3.806789 4.770070 4.688068 29 C 4.522282 5.052051 4.347542 5.121791 5.142006 30 C 4.224751 4.366846 3.843047 4.414746 4.684283 31 C 3.570036 3.090482 2.553975 3.112021 3.646442 32 H 3.131142 4.457893 5.180788 6.613878 7.562432 33 H 1.081539 2.859105 3.531502 4.813191 5.838044 34 H 4.318461 2.635007 1.931291 2.521941 3.087159 35 H 4.885354 2.765289 2.165576 1.093144 2.160361 36 H 8.138198 5.719096 5.870132 4.950114 5.679524 37 H 8.620141 6.508256 6.806806 6.303675 7.044454 38 H 10.108621 8.302766 8.556055 8.275101 8.863063 39 H 8.644059 7.270332 6.963201 7.082453 7.203601 40 H 6.853546 5.127565 4.644053 4.613837 4.771936 41 H 3.884469 3.816377 2.738217 3.875899 3.821548 42 H 5.345790 6.096885 5.430437 6.173877 6.111706 43 H 4.883267 5.043549 4.687996 5.084983 5.401483 44 H 2.742169 1.091383 2.188266 2.814221 4.237459 45 H 3.313245 1.091540 2.178847 2.763499 4.186624 46 H 5.991923 4.195688 2.767956 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787556 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737793 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539452 4.938567 3.764853 2.455697 2.420779 25 C 4.155194 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236684 5.761377 10.327943 6.781754 27 C 4.888407 7.255706 6.591167 10.609844 7.425909 28 C 6.138535 8.540380 7.941089 11.958274 8.807424 29 C 6.574913 8.973689 8.563277 12.979143 9.578884 30 C 5.853505 8.176274 7.947072 12.757373 9.094507 31 C 4.505100 6.810733 6.585070 11.495762 7.753092 32 H 6.788920 8.019778 7.120568 8.983546 7.223213 33 H 5.690461 7.598449 7.197696 11.301079 8.072329 34 H 2.504685 4.260988 3.244880 7.134570 3.842414 35 H 2.120529 4.257471 4.328009 9.804907 5.703337 36 H 3.489345 1.079789 2.209215 6.600765 2.935603 37 H 4.817789 2.736320 2.724473 4.588994 2.160331 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405573 40 H 3.774800 4.025590 2.684692 4.598870 2.150006 41 H 4.927425 7.185821 6.345014 9.879739 6.994639 42 H 7.640291 10.040519 9.641593 14.004930 10.652596 43 H 6.486260 8.714652 8.629119 13.629449 9.850485 44 H 3.346438 5.072540 4.942845 9.818273 6.063569 45 H 2.568048 3.920107 3.501869 8.053070 4.426061 46 H 2.756481 4.792959 4.176454 8.557147 5.071385 47 H 2.695910 4.495569 4.397018 9.427583 5.582280 48 H 3.437557 5.712122 5.400462 10.232176 6.522797 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040644 9.090379 9.055539 7.963849 6.748004 27 C 8.745403 9.665201 9.434404 8.229452 7.135683 28 C 10.127242 11.051319 10.803438 9.580465 8.506777 29 C 10.857429 11.880532 11.761694 10.597297 9.443602 30 C 10.304824 11.424997 11.467221 10.398942 9.160063 31 C 8.941152 10.082209 10.179497 9.159754 7.891887 32 H 8.018154 8.471323 8.183325 7.399781 6.885539 33 H 9.083762 10.056205 10.119626 9.224234 8.159541 34 H 5.164904 6.049801 5.881166 4.765450 3.585595 35 H 6.797233 8.069105 8.395337 7.546511 6.170297 36 H 2.925418 4.245398 5.260433 5.277683 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335569 9.140754 8.776180 7.516144 6.523529 42 H 11.936923 12.950536 12.805824 11.622195 10.488552 43 H 11.010291 12.182490 12.310685 11.291798 10.020980 44 H 7.008332 8.169278 8.490677 7.734548 6.499947 45 H 5.359765 6.452247 6.740502 6.028872 4.845851 46 H 6.428534 7.414038 7.283362 6.127347 4.895866 47 H 6.782567 7.935635 8.076625 7.110010 5.797881 48 H 7.827477 8.928374 8.918381 7.807343 6.525321 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544904 5.476022 6.264495 7.038942 7.092950 33 H 3.034795 3.512291 3.880246 3.869225 3.431278 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741190 4.020845 4.968498 5.019569 4.063752 36 H 7.287578 8.329533 9.607632 10.007328 9.163341 37 H 8.326106 9.169411 10.532891 11.146674 10.470427 38 H 10.063561 10.683273 12.069442 12.867074 12.364926 39 H 8.202704 8.286518 9.589985 10.701481 10.643138 40 H 5.939803 6.211915 7.563703 8.552718 8.362275 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909240 4.960306 4.027795 45 H 3.456949 4.471115 5.687872 6.111809 5.415215 46 H 3.349249 3.698025 4.806164 5.522568 5.295056 47 H 4.008993 4.733385 5.660671 5.994463 5.439580 48 H 2.668674 3.179047 3.942081 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393477 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928646 4.897668 0.000000 35 H 2.794232 7.125435 4.732062 3.525413 0.000000 36 H 7.802122 8.839838 8.525036 5.301012 5.200430 37 H 9.088651 8.481721 9.249775 5.693079 6.803285 38 H 11.008790 9.237556 10.896764 7.073191 8.938344 39 H 9.476071 7.437643 9.508773 5.044933 8.090183 40 H 7.150041 6.496146 7.571679 2.796132 5.628842 41 H 3.371672 5.128901 4.093406 3.183355 4.515383 42 H 3.388311 7.799561 4.631039 6.936516 6.026700 43 H 2.134222 7.888144 3.953951 6.557564 4.531528 44 H 2.794356 5.163904 2.704162 3.625319 2.586072 45 H 4.097228 4.597399 3.802838 2.518764 3.093425 46 H 4.291465 7.307732 6.166830 2.638700 3.062679 47 H 4.444622 8.538643 6.761852 3.911808 2.516203 48 H 3.115901 7.775864 5.644767 3.736523 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710544 2.465337 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750645 4.297056 4.959206 2.480373 0.000000 41 H 8.262571 8.872406 10.181840 7.468417 5.552270 42 H 11.069560 12.229785 13.941320 11.687616 9.578418 43 H 9.649586 11.089923 13.089019 11.590457 9.267724 44 H 5.959294 7.005681 8.971325 8.264018 6.072774 45 H 4.826622 5.466971 7.273228 6.602195 4.538058 46 H 5.805940 6.864295 8.441830 6.355363 4.010001 47 H 5.389053 6.971807 8.869942 7.526377 5.130842 48 H 6.710907 8.106938 9.920514 8.073288 5.681884 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957381 4.500024 0.000000 45 H 4.551775 7.167042 6.063530 1.778651 0.000000 46 H 3.526546 6.486297 6.131785 4.755635 4.373538 47 H 4.898592 6.915767 6.024326 4.920830 4.846718 48 H 3.518234 5.189462 4.628736 4.444697 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722631 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9454058982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000031 -0.000013 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2949 914. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000060 -0.000003739 -0.000001751 2 9 -0.000001043 -0.000001541 -0.000000404 3 9 0.000001584 0.000003778 0.000001271 4 8 0.000000578 0.000001049 0.000000456 5 7 -0.000002308 0.000000964 0.000001102 6 7 -0.000002535 0.000001725 0.000001650 7 7 -0.000003669 0.000002647 0.000002304 8 7 0.000000768 -0.000001166 -0.000000854 9 7 0.000001248 0.000001260 0.000000252 10 6 -0.000003117 0.000002763 0.000002518 11 6 -0.000002966 0.000001729 0.000001647 12 6 -0.000001978 -0.000000304 0.000000437 13 6 0.000000019 -0.000000007 -0.000000040 14 6 0.000000614 -0.000001368 -0.000000843 15 6 0.000002438 -0.000000951 -0.000001256 16 6 0.000000612 -0.000001777 -0.000001085 17 6 0.000000113 -0.000003281 -0.000001634 18 6 0.000000377 -0.000002021 -0.000000897 19 6 0.000000917 0.000000789 -0.000000059 20 6 0.000000570 -0.000001286 -0.000000889 21 6 -0.000000045 -0.000001918 -0.000000834 22 6 0.000000075 -0.000001308 -0.000000612 23 6 0.000000965 0.000000024 -0.000000314 24 6 0.000001535 0.000000730 -0.000000077 25 6 0.000001287 0.000000077 -0.000000392 26 6 0.000000068 0.000000562 0.000000222 27 6 0.000000790 0.000001954 0.000000667 28 6 0.000000991 0.000002424 0.000000881 29 6 0.000000373 0.000001692 0.000000651 30 6 -0.000000284 0.000000318 0.000000243 31 6 -0.000000386 -0.000000241 0.000000041 32 1 -0.000003456 0.000003611 0.000002819 33 1 -0.000003014 0.000001038 0.000001549 34 1 0.000000590 0.000000717 0.000000083 35 1 0.000000233 -0.000002111 -0.000001056 36 1 -0.000000165 -0.000004161 -0.000001931 37 1 -0.000000633 -0.000002999 -0.000001193 38 1 -0.000000360 -0.000001821 -0.000000750 39 1 0.000002074 0.000001810 0.000000158 40 1 0.000001816 0.000000631 -0.000000266 41 1 0.000001234 0.000002605 0.000000821 42 1 0.000000498 0.000002091 0.000000815 43 1 -0.000000703 -0.000000390 0.000000031 44 1 -0.000002235 -0.000001112 0.000000244 45 1 -0.000001837 -0.000000772 0.000000238 46 1 0.000002893 -0.000000181 -0.000000989 47 1 0.000002948 -0.000001908 -0.000001855 48 1 0.000002587 -0.000000630 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004161 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000047 Search for a local minimum. Step number 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 38 73 77 86 DE= -4.73D-11 DEPred=-6.89D-11 R= 6.87D-01 Trust test= 6.87D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00220 0.00304 0.00417 0.00479 Eigenvalues --- 0.00692 0.00934 0.00995 0.01333 0.01593 Eigenvalues --- 0.01700 0.01833 0.01939 0.02095 0.02105 Eigenvalues --- 0.02152 0.02158 0.02186 0.02193 0.02204 Eigenvalues --- 0.02210 0.02218 0.02233 0.02235 0.02241 Eigenvalues --- 0.02259 0.02273 0.02301 0.02331 0.02428 Eigenvalues --- 0.02497 0.02813 0.03412 0.03695 0.04605 Eigenvalues --- 0.04967 0.05150 0.05477 0.05551 0.05665 Eigenvalues --- 0.05894 0.06156 0.06643 0.06900 0.07614 Eigenvalues --- 0.08135 0.08430 0.09069 0.09568 0.12556 Eigenvalues --- 0.14681 0.15315 0.15796 0.15845 0.15955 Eigenvalues --- 0.15985 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16027 0.16090 0.16159 0.17129 0.17482 Eigenvalues --- 0.18922 0.19839 0.21500 0.21892 0.22032 Eigenvalues --- 0.22869 0.22930 0.23042 0.23891 0.24059 Eigenvalues --- 0.24520 0.24608 0.24897 0.24947 0.25003 Eigenvalues --- 0.25419 0.25681 0.25934 0.26829 0.27128 Eigenvalues --- 0.28385 0.29396 0.29863 0.30506 0.30941 Eigenvalues --- 0.32682 0.33426 0.34319 0.34564 0.34627 Eigenvalues --- 0.34749 0.34796 0.35071 0.35391 0.35465 Eigenvalues --- 0.35479 0.35522 0.35545 0.35569 0.35598 Eigenvalues --- 0.35725 0.35925 0.36075 0.36279 0.38116 Eigenvalues --- 0.38498 0.38885 0.40759 0.42561 0.42653 Eigenvalues --- 0.43892 0.44157 0.45835 0.46049 0.46499 Eigenvalues --- 0.46829 0.47002 0.47372 0.47616 0.47921 Eigenvalues --- 0.48133 0.49646 0.50827 0.51915 0.52573 Eigenvalues --- 0.53492 0.53936 0.55840 0.57772 0.60507 Eigenvalues --- 0.65294 0.65849 1.29966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.19615234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96866 0.03134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 -0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 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1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 -0.00000 0.00000 0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 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2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 -0.00000 -0.00000 0.00000 0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 -0.00000 0.00000 0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 -0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08020 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 -0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 0.00000 -0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 -0.00000 -0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00000 0.00000 3.12136 D3 0.00730 -0.00000 -0.00000 -0.00000 -0.00000 0.00729 D4 -3.11141 -0.00000 -0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 -0.00000 0.00000 0.00000 0.00000 1.21177 D6 -0.90988 0.00000 0.00000 0.00001 0.00001 -0.90988 D7 -3.00710 -0.00000 0.00000 0.00000 0.00000 -3.00710 D8 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00001 0.00001 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D12 -3.07727 -0.00000 -0.00000 -0.00001 -0.00001 -3.07727 D13 0.07166 -0.00000 -0.00000 -0.00001 -0.00001 0.07165 D14 -1.57957 -0.00000 -0.00000 -0.00002 -0.00002 -1.57959 D15 2.56553 -0.00000 -0.00000 -0.00002 -0.00002 2.56551 D16 0.51208 -0.00000 -0.00000 -0.00002 -0.00002 0.51205 D17 1.48217 -0.00000 -0.00000 -0.00001 -0.00001 1.48216 D18 -0.65592 -0.00000 -0.00000 -0.00001 -0.00001 -0.65593 D19 -2.70937 -0.00000 -0.00000 -0.00001 -0.00001 -2.70939 D20 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D21 3.13159 -0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00152 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.00591 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.12190 D43 -0.99880 0.00000 0.00000 0.00000 0.00000 -0.99880 D44 1.06573 -0.00000 0.00000 -0.00000 -0.00000 1.06573 D45 1.05736 0.00000 0.00000 0.00000 0.00000 1.05736 D46 -3.10271 0.00000 0.00000 -0.00000 -0.00000 -3.10271 D47 -1.03818 -0.00000 0.00000 -0.00000 -0.00000 -1.03818 D48 -0.02451 -0.00000 0.00000 -0.00000 -0.00000 -0.02451 D49 -3.13253 -0.00000 0.00000 0.00000 0.00000 -3.13252 D50 2.04489 0.00000 -0.00000 -0.00000 -0.00000 2.04489 D51 -1.06313 0.00000 0.00000 0.00000 0.00000 -1.06312 D52 -2.12568 -0.00000 0.00000 -0.00000 -0.00000 -2.12568 D53 1.04949 0.00000 0.00000 0.00000 0.00000 1.04949 D54 1.01218 -0.00000 0.00000 0.00001 0.00001 1.01219 D55 3.10668 -0.00000 0.00000 0.00001 0.00001 3.10668 D56 -1.08205 -0.00000 0.00000 0.00001 0.00001 -1.08204 D57 -1.12078 0.00000 0.00000 0.00001 0.00001 -1.12077 D58 0.97371 0.00000 0.00000 0.00001 0.00001 0.97372 D59 3.06817 0.00000 0.00000 0.00001 0.00001 3.06818 D60 3.09383 0.00000 0.00000 0.00001 0.00001 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-0.01199 0.00000 0.00000 0.00000 0.00000 -0.01198 D80 3.11038 -0.00000 0.00000 -0.00000 -0.00000 3.11038 D81 -3.13144 -0.00000 -0.00000 -0.00000 -0.00000 -3.13144 D82 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00280 D83 0.00858 -0.00000 -0.00000 -0.00000 -0.00000 0.00857 D84 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D85 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 -0.00000 0.00000 0.00000 -3.11559 D88 0.01649 -0.00000 -0.00000 -0.00000 -0.00000 0.01649 D89 3.13943 -0.00000 -0.00000 -0.00000 -0.00000 3.13942 D90 0.00152 -0.00000 -0.00000 -0.00000 -0.00000 0.00152 D91 0.00729 -0.00000 -0.00000 -0.00000 -0.00000 0.00729 D92 -3.13061 0.00000 -0.00000 0.00000 0.00000 -3.13061 D93 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D95 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D96 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00001 0.00001 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00001 -0.00001 3.10764 D107 -3.13027 0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 -0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 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 0.000018 0.000004 NO Predicted change in Energy=-7.842620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962864 7.941703 6.658605 2 9 0 -2.021703 10.798212 2.891771 3 9 0 2.340165 9.548759 -0.065736 4 8 0 1.107779 8.410817 4.429562 5 7 0 1.137115 11.162260 5.060788 6 7 0 2.176225 10.890438 5.875316 7 7 0 2.718754 12.534279 4.423075 8 7 0 -0.480996 7.355507 6.489418 9 7 0 3.709330 4.232307 12.048000 10 6 0 3.097560 11.737432 5.457447 11 6 0 1.479988 12.138107 4.199627 12 6 0 -0.086327 10.389870 5.134531 13 6 0 -0.045584 9.171311 4.177166 14 6 0 -1.328654 8.303231 4.362002 15 6 0 -1.298316 7.074206 3.443601 16 6 0 -1.460454 7.856831 5.794845 17 6 0 -2.194782 7.253691 8.031973 18 6 0 -0.875197 7.013581 7.768238 19 6 0 2.936695 4.705252 11.327119 20 6 0 0.108126 6.427773 8.697542 21 6 0 -0.141853 6.379983 10.075015 22 6 0 0.780152 5.813321 10.940729 23 6 0 1.975532 5.291963 10.432126 24 6 0 2.241564 5.342687 9.059759 25 6 0 1.310148 5.908423 8.201733 26 6 0 0.055293 9.666598 2.739409 27 6 0 1.169649 9.361770 1.958932 28 6 0 1.256989 9.855262 0.666162 29 6 0 0.273917 10.652380 0.102185 30 6 0 -0.842610 10.962892 0.872020 31 6 0 -0.929585 10.468172 2.162352 32 1 0 4.074003 11.786718 5.917669 33 1 0 0.802450 12.521171 3.448673 34 1 0 0.991272 7.991010 5.300422 35 1 0 -2.195762 8.921215 4.114651 36 1 0 -2.751473 7.047888 8.934017 37 1 0 -1.055103 6.803954 10.478670 38 1 0 0.585997 5.779361 12.006703 39 1 0 3.170518 4.938096 8.674132 40 1 0 1.505534 5.945691 7.136333 41 1 0 1.963376 8.748352 2.365257 42 1 0 0.385683 11.017525 -0.911561 43 1 0 -1.644745 11.582273 0.488365 44 1 0 -0.932480 11.037364 4.898118 45 1 0 -0.174736 10.048381 6.167502 46 1 0 -0.407984 6.477756 3.652736 47 1 0 -2.184013 6.456656 3.607627 48 1 0 -1.277954 7.380581 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820214 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664636 4.225886 4.798062 0.000000 5 N 5.452965 3.849064 5.507446 2.823073 0.000000 6 N 5.976522 5.150985 6.092871 3.062727 1.347996 7 N 7.640035 5.275486 5.404266 4.426988 2.188767 8 N 2.555761 5.212395 7.465879 2.807292 4.376143 9 N 9.344697 12.640901 13.299695 9.070204 10.171611 10 C 7.251143 5.802731 5.989114 4.010255 2.081228 11 C 6.587512 3.970850 5.063393 3.752879 1.345897 12 C 4.073179 2.990384 5.799837 2.416509 1.448735 13 C 4.022436 2.864279 4.882263 1.404386 2.478597 14 C 2.841782 2.977722 5.883574 2.439742 3.839578 15 C 3.722838 3.833540 5.628268 2.923686 5.025813 16 C 1.735085 4.170679 7.187053 2.960864 4.267559 17 C 1.717396 6.246220 9.560648 5.022272 5.933497 18 C 2.539891 6.278363 8.839505 4.126890 5.347076 19 C 8.189898 11.526707 12.394053 8.040674 9.175966 20 C 3.985000 7.572574 9.566483 4.811176 6.058065 21 C 4.697758 8.640230 10.910380 6.128377 7.046162 22 C 6.072624 9.873462 11.727293 7.017807 7.956901 23 C 6.756355 10.156457 11.333948 6.819898 8.000912 24 C 6.293369 9.272663 10.048653 5.669005 7.146958 25 C 4.977359 7.950281 9.091977 4.531248 6.123584 26 C 5.238762 2.370164 3.619858 2.354003 2.965829 27 C 6.417256 3.621917 2.346136 2.648047 3.586688 28 C 7.574842 4.073366 1.342717 4.033840 4.586431 29 C 7.798151 3.615651 2.348522 4.944302 5.058935 30 C 6.863499 2.344520 3.606829 4.793038 4.637330 31 C 5.543786 1.354142 4.062138 3.677473 3.626835 32 H 8.052988 6.876833 6.619349 4.733883 3.122420 33 H 6.741867 3.354783 4.852924 4.236789 2.134843 34 H 4.181182 4.770745 5.748195 0.973760 3.183633 35 H 2.831889 2.246964 6.200329 3.357537 4.126199 36 H 2.453792 7.148862 10.638360 6.086174 6.859378 37 H 4.418928 8.628409 11.412550 6.622067 7.290685 38 H 6.772909 10.727113 12.768291 8.038027 8.804832 39 H 7.120560 9.733233 9.916300 5.859271 7.478717 40 H 4.917201 7.348787 8.096203 3.682616 5.626385 41 H 6.584175 4.512206 2.586957 2.259941 3.711542 42 H 8.830677 4.506544 2.587024 5.986981 6.021175 43 H 7.284439 2.556015 4.507961 5.759128 5.368632 44 H 4.099377 2.295436 6.129111 3.358713 2.079732 45 H 3.528871 3.834573 6.740001 2.710516 2.046092 46 H 4.207826 4.674345 5.550713 2.576378 5.129767 47 H 3.481442 4.403170 6.597188 3.915382 5.940057 48 H 4.618361 3.532679 4.883508 3.300181 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464715 6.428674 0.000000 9 N 9.207777 11.315629 7.629616 0.000000 10 C 1.319421 1.359553 5.750852 10.006826 0.000000 11 C 2.202126 1.319630 5.653483 11.360837 2.087868 12 C 2.432791 3.601825 3.346466 10.005930 3.472367 13 C 3.282613 4.360229 2.972076 10.022134 4.254815 14 C 4.611717 5.855511 2.478427 10.051281 5.708337 15 C 5.705199 6.848987 3.166093 10.353192 6.717513 16 C 4.736526 6.420752 1.301190 8.886270 5.995698 17 C 6.081349 8.065457 2.308009 7.753436 7.398717 18 C 5.284350 7.388147 1.381192 6.860739 6.590700 19 C 8.279915 10.440641 6.489053 1.157718 9.161358 20 C 5.670747 7.897839 2.466489 5.386493 6.901261 21 C 6.584464 8.831923 3.731377 4.830817 7.779331 22 C 7.306473 9.560819 4.876782 3.507953 8.398325 23 C 7.221337 9.439926 5.083079 2.596146 8.218908 24 C 6.397069 8.570038 4.250933 3.509539 7.389327 25 C 5.566218 7.756571 2.869543 4.833136 6.686053 26 C 3.978699 4.260558 4.437489 11.381273 4.575093 27 C 4.322971 4.305408 5.222550 11.599598 4.647603 28 C 5.389978 4.840278 6.571124 12.929727 5.466871 29 C 6.083131 5.309318 7.227448 13.990064 6.150538 30 C 5.843936 5.269019 6.685742 13.817506 6.095162 31 C 4.859060 4.763407 5.349151 12.575038 5.355985 32 H 2.099207 2.151594 6.380481 9.735660 1.080589 33 H 3.230347 2.149850 6.130044 12.292422 3.149119 34 H 3.184541 4.939153 1.996284 8.188131 4.300789 35 H 5.108038 6.107522 3.321353 10.945045 6.144383 36 H 6.957230 8.965070 3.350487 7.704957 8.263750 37 H 6.952101 9.151440 4.067916 5.637019 8.172912 38 H 8.139155 10.377331 5.836364 3.485727 9.203224 39 H 6.652245 8.716512 4.893915 3.488759 7.522191 40 H 5.146893 7.227943 2.520393 5.649502 6.236783 41 H 4.117566 4.374752 4.992362 10.825828 4.447765 42 H 7.020248 6.016818 8.302770 15.001201 6.959655 43 H 6.640609 5.952175 7.431857 14.707593 6.870612 44 H 3.261986 3.974662 4.036353 10.907613 4.128459 45 H 2.514250 4.194640 2.729284 9.137447 3.750333 46 H 5.575819 6.859401 2.970276 9.616380 6.573432 47 H 6.619102 7.851088 3.465966 10.531814 7.694377 48 H 6.029986 6.829789 4.171007 11.311879 6.892301 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433254 2.956438 2.519245 1.506546 2.483372 17 C 7.214454 4.761971 4.812053 3.914128 4.678571 18 C 6.674029 4.354085 4.270814 3.670322 4.345710 19 C 10.400504 8.933178 8.942119 8.924769 9.257274 20 C 7.397375 5.332079 5.290030 4.937467 5.477212 21 C 8.384900 6.363226 6.525749 6.143768 6.767201 22 C 9.270122 7.443622 7.596296 7.343457 7.881420 23 C 9.271424 7.635733 7.632743 7.538685 7.920476 24 C 8.389197 6.804450 6.612800 6.601530 6.860768 25 C 7.406394 5.607249 5.355520 5.238503 5.550041 26 C 3.204739 2.505951 1.524018 2.531183 3.008095 27 C 3.581211 3.566356 2.536460 3.624468 3.678049 28 C 4.212658 4.696448 3.806788 4.770072 4.688072 29 C 4.522280 5.052048 4.347541 5.121794 5.142013 30 C 4.224756 4.366843 3.843046 4.414749 4.684290 31 C 3.570044 3.090480 2.553974 3.112024 3.646446 32 H 3.131142 4.457895 5.180801 6.613885 7.562446 33 H 1.081539 2.859106 3.531491 4.813189 5.838036 34 H 4.318450 2.635008 1.931291 2.521937 3.087155 35 H 4.885361 2.765288 2.165576 1.093144 2.160361 36 H 8.138185 5.719086 5.870127 4.950113 5.679527 37 H 8.620108 6.508236 6.806795 6.303672 7.044458 38 H 10.108577 8.302744 8.556043 8.275099 8.863068 39 H 8.644030 7.270327 6.963198 7.082453 7.203603 40 H 6.853533 5.127568 4.644056 4.613840 4.771938 41 H 3.884459 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096882 5.430436 6.173881 6.111714 43 H 4.883275 5.043546 4.687996 5.084988 5.401491 44 H 2.742176 1.091383 2.188267 2.814224 4.237461 45 H 3.313247 1.091540 2.178846 2.763495 4.186620 46 H 5.991920 4.195690 2.767959 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240165 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402927 3.774322 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761374 10.327933 6.781749 27 C 4.888406 7.255703 6.591163 10.609832 7.425903 28 C 6.138535 8.540379 7.941087 11.958262 8.807419 29 C 6.574915 8.973689 8.563276 12.979131 9.578880 30 C 5.853507 8.176275 7.947072 12.757362 9.094503 31 C 4.505101 6.810732 6.585068 11.495753 7.753088 32 H 6.788910 8.019743 7.120536 8.983473 7.223168 33 H 5.690459 7.598446 7.197687 11.301040 8.072311 34 H 2.504679 4.260980 3.244872 7.134560 3.842405 35 H 2.120529 4.257470 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209214 6.600768 2.935604 37 H 4.817788 2.736322 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405573 40 H 3.774802 4.025590 2.684693 4.598869 2.150006 41 H 4.927423 7.185817 6.345009 9.879726 6.994632 42 H 7.640293 10.040520 9.641592 14.004918 10.652591 43 H 6.486263 8.714654 8.629120 13.629439 9.850483 44 H 3.346441 5.072538 4.942844 9.818259 6.063564 45 H 2.568041 3.920093 3.501859 8.053054 4.426049 46 H 2.756478 4.792957 4.176452 8.557149 5.071384 47 H 2.695914 4.495578 4.397027 9.427599 5.582291 48 H 3.437557 5.712126 5.400464 10.232177 6.522798 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040635 9.090369 9.055531 7.963844 6.748002 27 C 8.745393 9.665189 9.434394 8.229446 7.135679 28 C 10.127233 11.051307 10.803428 9.580459 8.506774 29 C 10.857420 11.880521 11.761684 10.597292 9.443600 30 C 10.304816 11.424987 11.467213 10.398938 9.160061 31 C 8.941144 10.082200 10.179490 9.159750 7.891885 32 H 8.018089 8.471249 8.183260 7.399736 6.885506 33 H 9.083738 10.056175 10.119594 9.224206 8.159521 34 H 5.164893 6.049790 5.881157 4.765445 3.585590 35 H 6.797231 8.069103 8.395335 7.546511 6.170298 36 H 2.925421 4.245401 5.260436 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335559 9.140741 8.776169 7.516137 6.523524 42 H 11.936915 12.950525 12.805815 11.622190 10.488550 43 H 11.010284 12.182481 12.310678 11.291795 10.020979 44 H 7.008320 8.169265 8.490666 7.734544 6.499946 45 H 5.359746 6.452227 6.740488 6.028865 4.845847 46 H 6.428534 7.414039 7.283363 6.127348 4.895865 47 H 6.782581 7.935650 8.076639 7.110021 5.797890 48 H 7.827479 8.928375 8.918381 7.807342 6.525320 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544932 5.476060 6.264536 7.038978 7.092978 33 H 3.034780 3.512261 3.880212 3.869200 3.431268 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741191 4.020846 4.968501 5.019574 4.063756 36 H 7.287575 8.329530 9.607630 10.007327 9.163341 37 H 8.326096 9.169399 10.532880 11.146664 10.470417 38 H 10.063548 10.683259 12.069427 12.867061 12.364913 39 H 8.202701 8.286512 9.589979 10.701477 10.643135 40 H 5.939805 6.211916 7.563705 8.552720 8.362278 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909236 4.960300 4.027790 45 H 3.456949 4.471115 5.687871 6.111806 5.415212 46 H 3.349254 3.698031 4.806174 5.522579 5.295066 47 H 4.008992 4.733385 5.660674 5.994467 5.439584 48 H 2.668672 3.179044 3.942083 4.286199 3.917009 31 32 33 34 35 31 C 0.000000 32 H 6.393501 0.000000 33 H 2.978149 4.163943 0.000000 34 H 4.435483 4.928653 4.897651 0.000000 35 H 2.794235 7.125442 4.732069 3.525411 0.000000 36 H 7.802120 8.839796 8.525033 5.301003 5.200429 37 H 9.088641 8.481650 9.249753 5.693067 6.803282 38 H 11.008778 9.237471 10.896731 7.073178 8.938340 39 H 9.476069 7.437607 9.508743 5.044930 8.090184 40 H 7.150044 6.496135 7.571664 2.796133 5.628845 41 H 3.371672 5.128942 4.093373 3.183355 4.515383 42 H 3.388311 7.799598 4.631013 6.936516 6.026705 43 H 2.134222 7.888169 3.953949 6.557564 4.531533 44 H 2.794352 5.163902 2.704174 3.625320 2.586076 45 H 4.097225 4.597392 3.802843 2.518766 3.093420 46 H 4.291472 7.307749 6.166819 2.638697 3.062680 47 H 4.444623 8.538654 6.761847 3.911806 2.516201 48 H 3.115905 7.775881 5.644756 3.736516 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710548 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750644 4.297057 4.959206 2.480372 0.000000 41 H 8.262566 8.872394 10.181826 7.468411 5.552269 42 H 11.069560 12.229775 13.941307 11.687612 9.578421 43 H 9.649587 11.089915 13.089007 11.590454 9.267728 44 H 5.959290 7.005666 8.971307 8.264016 6.072780 45 H 4.826607 5.466948 7.273205 6.602192 4.538062 46 H 5.805939 6.864295 8.441832 6.355364 4.009999 47 H 5.389063 6.971821 8.869959 7.526387 5.130848 48 H 6.710911 8.106941 9.920516 8.073286 5.681883 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957375 4.500019 0.000000 45 H 4.551777 7.167038 6.063526 1.778651 0.000000 46 H 3.526550 6.486310 6.131795 4.755639 4.373536 47 H 4.898590 6.915773 6.024331 4.920833 4.846715 48 H 3.518227 5.189470 4.628745 4.444699 4.750106 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459885857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000019 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000133 -0.000003479 -0.000001619 2 9 -0.000001085 -0.000001581 -0.000000343 3 9 0.000001561 0.000003764 0.000001298 4 8 0.000000618 0.000001124 0.000000242 5 7 -0.000002560 0.000000955 0.000001390 6 7 -0.000002593 0.000001547 0.000001619 7 7 -0.000003494 0.000003041 0.000002618 8 7 0.000000757 -0.000001111 -0.000000625 9 7 0.000001152 0.000001213 0.000000247 10 6 -0.000003367 0.000002578 0.000001958 11 6 -0.000002966 0.000001318 0.000001604 12 6 -0.000001422 -0.000000188 0.000000476 13 6 0.000000069 -0.000000025 0.000000159 14 6 0.000000797 -0.000001250 -0.000000897 15 6 0.000002355 -0.000001054 -0.000001268 16 6 0.000000261 -0.000002154 -0.000001031 17 6 -0.000000060 -0.000003569 -0.000001579 18 6 0.000000424 -0.000001743 -0.000001278 19 6 0.000001233 0.000000677 0.000000077 20 6 0.000000498 -0.000001192 -0.000000615 21 6 -0.000000093 -0.000001972 -0.000000907 22 6 -0.000000037 -0.000001240 -0.000000597 23 6 0.000000799 0.000000072 -0.000000198 24 6 0.000001492 0.000000812 -0.000000422 25 6 0.000001495 0.000000099 -0.000000419 26 6 0.000000248 0.000000763 0.000000277 27 6 0.000000828 0.000001976 0.000000641 28 6 0.000000955 0.000002464 0.000000735 29 6 0.000000323 0.000001620 0.000000733 30 6 -0.000000261 0.000000266 0.000000149 31 6 -0.000000350 -0.000000194 -0.000000045 32 1 -0.000003514 0.000003539 0.000002794 33 1 -0.000003124 0.000001208 0.000001483 34 1 0.000000653 0.000000722 0.000000182 35 1 0.000000238 -0.000002127 -0.000001090 36 1 -0.000000160 -0.000004280 -0.000001919 37 1 -0.000000650 -0.000003025 -0.000001220 38 1 -0.000000362 -0.000001889 -0.000000743 39 1 0.000002112 0.000001808 0.000000208 40 1 0.000001775 0.000000652 -0.000000255 41 1 0.000001225 0.000002631 0.000000868 42 1 0.000000535 0.000002083 0.000000805 43 1 -0.000000727 -0.000000392 0.000000061 44 1 -0.000002224 -0.000001113 0.000000223 45 1 -0.000001942 -0.000000673 0.000000230 46 1 0.000002909 -0.000000142 -0.000001015 47 1 0.000002966 -0.000001913 -0.000001837 48 1 0.000002579 -0.000000628 -0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004280 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000116 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 38 58 73 76 77 87 DE= 2.82D-11 DEPred=-7.84D-12 R=-3.60D+00 Trust test=-3.60D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00241 0.00350 0.00447 0.00589 Eigenvalues --- 0.00726 0.00989 0.01166 0.01392 0.01626 Eigenvalues --- 0.01711 0.01835 0.01951 0.02101 0.02117 Eigenvalues --- 0.02153 0.02158 0.02189 0.02197 0.02203 Eigenvalues --- 0.02210 0.02217 0.02233 0.02241 0.02251 Eigenvalues --- 0.02267 0.02285 0.02298 0.02319 0.02424 Eigenvalues --- 0.02496 0.02979 0.03489 0.04387 0.04692 Eigenvalues --- 0.04979 0.05334 0.05485 0.05526 0.05667 Eigenvalues --- 0.05888 0.06175 0.06607 0.06915 0.07916 Eigenvalues --- 0.08070 0.08412 0.08976 0.09588 0.12633 Eigenvalues --- 0.14653 0.15397 0.15730 0.15900 0.15952 Eigenvalues --- 0.15983 0.16000 0.16003 0.16007 0.16008 Eigenvalues --- 0.16025 0.16128 0.16177 0.17087 0.17628 Eigenvalues --- 0.18914 0.20134 0.21545 0.21995 0.22036 Eigenvalues --- 0.22867 0.22989 0.23378 0.23883 0.24318 Eigenvalues --- 0.24524 0.24755 0.24943 0.24971 0.25253 Eigenvalues --- 0.25627 0.25862 0.25927 0.26580 0.27343 Eigenvalues --- 0.29205 0.29630 0.29967 0.30367 0.30785 Eigenvalues --- 0.33130 0.33380 0.34354 0.34546 0.34651 Eigenvalues --- 0.34752 0.34812 0.35081 0.35401 0.35486 Eigenvalues --- 0.35488 0.35533 0.35545 0.35582 0.35594 Eigenvalues --- 0.35768 0.35902 0.36085 0.36287 0.38212 Eigenvalues --- 0.38570 0.39115 0.40670 0.42557 0.42826 Eigenvalues --- 0.43634 0.44094 0.45836 0.46028 0.46388 Eigenvalues --- 0.46864 0.46958 0.47305 0.47557 0.48038 Eigenvalues --- 0.48066 0.49645 0.50499 0.51826 0.52506 Eigenvalues --- 0.53550 0.53967 0.55582 0.56991 0.59799 Eigenvalues --- 0.65192 0.66399 1.29742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.72184232D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52959717D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.562540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962867 7.941685 6.658599 2 9 0 -2.021697 10.798218 2.891778 3 9 0 2.340160 9.548752 -0.065741 4 8 0 1.107781 8.410810 4.429558 5 7 0 1.137125 11.162259 5.060781 6 7 0 2.176254 10.890424 5.875281 7 7 0 2.718748 12.534296 4.423062 8 7 0 -0.480992 7.355516 6.489424 9 7 0 3.709318 4.232303 12.048013 10 6 0 3.097578 11.737429 5.457410 11 6 0 1.479978 12.138126 4.199633 12 6 0 -0.086314 10.389867 5.134535 13 6 0 -0.045579 9.171310 4.177167 14 6 0 -1.328652 8.303235 4.362005 15 6 0 -1.298323 7.074212 3.443601 16 6 0 -1.460451 7.856833 5.794847 17 6 0 -2.194786 7.253676 8.031969 18 6 0 -0.875198 7.013579 7.768240 19 6 0 2.936686 4.705250 11.327130 20 6 0 0.108125 6.427775 8.697547 21 6 0 -0.141868 6.379963 10.075017 22 6 0 0.780136 5.813300 10.940733 23 6 0 1.975527 5.291964 10.432135 24 6 0 2.241573 5.342710 9.059772 25 6 0 1.310160 5.908447 8.201744 26 6 0 0.055296 9.666599 2.739411 27 6 0 1.169650 9.361769 1.958931 28 6 0 1.256986 9.855258 0.666159 29 6 0 0.273913 10.652375 0.102184 30 6 0 -0.842611 10.962890 0.872022 31 6 0 -0.929582 10.468174 2.162355 32 1 0 4.074030 11.786707 5.917611 33 1 0 0.802421 12.521204 3.448703 34 1 0 0.991278 7.991010 5.300422 35 1 0 -2.195758 8.921224 4.114657 36 1 0 -2.751481 7.047864 8.934009 37 1 0 -1.055128 6.803915 10.478668 38 1 0 0.585968 5.779322 12.006704 39 1 0 3.170536 4.938135 8.674150 40 1 0 1.505556 5.945731 7.136346 41 1 0 1.963377 8.748350 2.365254 42 1 0 0.385676 11.017517 -0.911563 43 1 0 -1.644746 11.582272 0.488368 44 1 0 -0.932470 11.037362 4.898130 45 1 0 -0.174715 10.048377 6.167506 46 1 0 -0.407992 6.477758 3.652730 47 1 0 -2.184021 6.456665 3.607630 48 1 0 -1.277966 7.380590 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820220 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798061 0.000000 5 N 5.452986 3.849059 5.507443 2.823079 0.000000 6 N 5.976556 5.150979 6.092839 3.062717 1.347996 7 N 7.640056 5.275473 5.404272 4.427007 2.188767 8 N 2.555762 5.212391 7.465880 2.807292 4.376142 9 N 9.344697 12.640902 13.299709 9.070213 10.171621 10 C 7.251174 5.802720 5.989089 4.010258 2.081228 11 C 6.587526 3.970839 5.063417 3.752904 1.345897 12 C 4.073196 2.990388 5.799838 2.416510 1.448734 13 C 4.022443 2.864280 4.882262 1.404386 2.478597 14 C 2.841781 2.977720 5.883573 2.439742 3.839578 15 C 3.722825 3.833536 5.628267 2.923686 5.025814 16 C 1.735085 4.170678 7.187053 2.960865 4.267564 17 C 1.717396 6.246223 9.560649 5.022277 5.933516 18 C 2.539891 6.278362 8.839507 4.126894 5.347086 19 C 8.189897 11.526707 12.394066 8.040682 9.175975 20 C 3.985000 7.572573 9.566488 4.811181 6.058073 21 C 4.697757 8.640234 10.910393 6.128390 7.046187 22 C 6.072624 9.873466 11.727308 7.017820 7.956924 23 C 6.756355 10.156457 11.333958 6.819905 8.000921 24 C 6.293370 9.272658 10.048657 5.669004 7.146950 25 C 4.977360 7.950275 9.091977 4.531243 6.123572 26 C 5.238766 2.370164 3.619858 2.354003 2.965824 27 C 6.417259 3.621917 2.346136 2.648047 3.586683 28 C 7.574843 4.073367 1.342717 4.033840 4.586427 29 C 7.798151 3.615651 2.348523 4.944301 5.058932 30 C 6.863500 2.344520 3.606829 4.793037 4.637327 31 C 5.543790 1.354142 4.062138 3.677473 3.626831 32 H 8.053023 6.876821 6.619310 4.733880 3.122420 33 H 6.741871 3.354771 4.852981 4.236822 2.134842 34 H 4.181189 4.770744 5.748195 0.973760 3.183633 35 H 2.831888 2.246961 6.200328 3.357537 4.126196 36 H 2.453791 7.148866 10.638362 6.086181 6.859402 37 H 4.418927 8.628418 11.412566 6.622085 7.290722 38 H 6.772908 10.727120 12.768310 8.038044 8.804864 39 H 7.120561 9.733225 9.916300 5.859265 7.478697 40 H 4.917202 7.348775 8.096196 3.682599 5.626356 41 H 6.584178 4.512206 2.586957 2.259940 3.711538 42 H 8.830676 4.506544 2.587024 5.986980 6.021172 43 H 7.284440 2.556015 4.507962 5.759128 5.368629 44 H 4.099388 2.295442 6.129118 3.358714 2.079730 45 H 3.528897 3.834579 6.740000 2.710514 2.046094 46 H 4.207816 4.674341 5.550709 2.576377 5.129770 47 H 3.481422 4.403167 6.597187 3.915381 5.940057 48 H 4.618349 3.532672 4.883509 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464717 6.428682 0.000000 9 N 9.207795 11.315661 7.629618 0.000000 10 C 1.319421 1.359553 5.750859 10.006857 0.000000 11 C 2.202126 1.319630 5.653486 11.360857 2.087868 12 C 2.432791 3.601824 3.346458 10.005928 3.472368 13 C 3.282603 4.360234 2.972073 10.022138 4.254812 14 C 4.611715 5.855514 2.478428 10.051285 5.708337 15 C 5.705193 6.848994 3.166101 10.353203 6.717512 16 C 4.736536 6.420760 1.301190 8.886271 5.995709 17 C 6.081384 8.065480 2.308009 7.753435 7.398751 18 C 5.284371 7.388164 1.381192 6.860739 6.590724 19 C 8.279933 10.440671 6.489055 1.157718 9.161389 20 C 5.670765 7.897858 2.466489 5.386493 6.901286 21 C 6.584507 8.831961 3.731379 4.830817 7.779380 22 C 7.306513 9.560859 4.876784 3.507952 8.398373 23 C 7.221355 9.439953 5.083080 2.596146 8.218936 24 C 6.397060 8.570046 4.250934 3.509538 7.389329 25 C 5.566206 7.756574 2.869543 4.833136 6.686051 26 C 3.978679 4.260556 4.437488 11.381279 4.575077 27 C 4.322943 4.305412 5.222551 11.599608 4.647582 28 C 5.389950 4.840280 6.571125 12.929739 5.466848 29 C 6.083108 5.309315 7.227447 13.990073 6.150517 30 C 5.843920 5.269011 6.685740 13.817512 6.095144 31 C 4.859046 4.763398 5.349149 12.575043 5.355969 32 H 2.099207 2.151594 6.380490 9.735700 1.080589 33 H 3.230347 2.149850 6.130046 12.292439 3.149119 34 H 3.184530 4.939166 1.996286 8.188138 4.300791 35 H 5.108036 6.107517 3.321352 10.945046 6.144379 36 H 6.957273 8.965098 3.350487 7.704954 8.263792 37 H 6.952162 9.151490 4.067919 5.637018 8.172977 38 H 8.139209 10.377382 5.836367 3.485726 9.203286 39 H 6.652218 8.716508 4.893916 3.488759 7.522176 40 H 5.146854 7.227927 2.520392 5.649502 6.236756 41 H 4.117534 4.374762 4.992365 10.825840 4.447745 42 H 7.020226 6.016815 8.302769 15.001211 6.959633 43 H 6.640596 5.952163 7.431854 14.707598 6.870595 44 H 3.261990 3.974656 4.036339 10.907604 4.128459 45 H 2.514258 4.194640 2.729273 9.137439 3.750338 46 H 5.575812 6.859414 2.970289 9.616397 6.573433 47 H 6.619098 7.851094 3.465974 10.531823 7.694378 48 H 6.029975 6.829794 4.171015 11.311892 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336140 1.550192 0.000000 14 C 4.756170 2.548380 1.560126 0.000000 15 C 5.825269 3.914306 2.550550 1.534563 0.000000 16 C 5.433259 2.956439 2.519246 1.506546 2.483372 17 C 7.214468 4.761982 4.812058 3.914128 4.678565 18 C 6.674038 4.354085 4.270816 3.670323 4.345712 19 C 10.400522 8.933175 8.942123 8.924772 9.257284 20 C 7.397386 5.332076 5.290032 4.937469 5.477218 21 C 8.384925 6.363236 6.525758 6.143772 6.767204 22 C 9.270147 7.443630 7.596305 7.343461 7.881426 23 C 9.271439 7.635730 7.632746 7.538689 7.920486 24 C 8.389199 6.804435 6.612796 6.601532 6.860783 25 C 7.406392 5.607231 5.355513 5.238505 5.550056 26 C 3.204748 2.505951 1.524018 2.531182 3.008095 27 C 3.581230 3.566355 2.536460 3.624468 3.678050 28 C 4.212677 4.696450 3.806788 4.770071 4.688070 29 C 4.522293 5.052052 4.347541 5.121791 5.142007 30 C 4.224759 4.366848 3.843047 4.414746 4.684283 31 C 3.570044 3.090483 2.553975 3.112022 3.646442 32 H 3.131142 4.457895 5.180794 6.613884 7.562441 33 H 1.081539 2.859104 3.531509 4.813195 5.838053 34 H 4.318465 2.635002 1.931290 2.521941 3.087163 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138201 5.719100 5.870133 4.950113 5.679519 37 H 8.620142 6.508257 6.806809 6.303676 7.044457 38 H 10.108610 8.302758 8.556055 8.275103 8.863071 39 H 8.644024 7.270304 6.963190 7.082455 7.203621 40 H 6.853517 5.127537 4.644041 4.613841 4.771957 41 H 3.884483 3.816376 2.738216 3.875899 3.821551 42 H 5.345801 6.096886 5.430436 6.173878 6.111707 43 H 4.883273 5.043551 4.687997 5.084984 5.401483 44 H 2.742167 1.091383 2.188267 2.814221 4.237459 45 H 3.313244 1.091540 2.178846 2.763498 4.186622 46 H 5.991936 4.195690 2.767959 2.164036 1.091870 47 H 6.786336 4.711889 3.502371 2.170383 1.092123 48 H 5.787564 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025210 2.502091 3.721551 1.400788 22 C 5.972972 4.402925 3.774322 2.455155 2.420963 23 C 6.315769 5.196212 4.264613 1.438428 2.790350 24 C 5.539453 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723077 1.400146 26 C 3.861144 6.236685 5.761376 10.327938 6.781751 27 C 4.888407 7.255706 6.591166 10.609842 7.425907 28 C 6.138535 8.540381 7.941089 11.958272 8.807423 29 C 6.574913 8.973690 8.563276 12.979139 9.578882 30 C 5.853506 8.176276 7.947071 12.757368 9.094504 31 C 4.505100 6.810734 6.585069 11.495756 7.753089 32 H 6.788923 8.019784 7.120564 8.983512 7.223198 33 H 5.690460 7.598449 7.197689 11.301054 8.072316 34 H 2.504683 4.260988 3.244877 7.134566 3.842410 35 H 2.120529 4.257470 4.328008 9.804906 5.703336 36 H 3.489344 1.079789 2.209215 6.600765 2.935604 37 H 4.817790 2.736319 2.724473 4.588993 2.160331 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636389 2.673430 3.405573 40 H 3.774802 4.025592 2.684693 4.598869 2.150006 41 H 4.927425 7.185821 6.345014 9.879738 6.994638 42 H 7.640291 10.040520 9.641592 14.004927 10.652594 43 H 6.486261 8.714654 8.629119 13.629442 9.850483 44 H 3.346435 5.072540 4.942837 9.818250 6.063554 45 H 2.568045 3.920110 3.501859 8.053045 4.426043 46 H 2.756480 4.792954 4.176459 8.557165 5.071395 47 H 2.695912 4.495566 4.397027 9.427607 5.582295 48 H 3.437557 5.712120 5.400466 10.232190 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040644 9.090378 9.055535 7.963843 6.747998 27 C 8.745405 9.665201 9.434402 8.229447 7.135678 28 C 10.127244 11.051320 10.803436 9.580461 8.506773 29 C 10.857429 11.880532 11.761691 10.597292 9.443597 30 C 10.304823 11.424995 11.467217 10.398936 9.160057 31 C 8.941151 10.082207 10.179492 9.159747 7.891880 32 H 8.018149 8.471309 8.183296 7.399741 6.885506 33 H 9.083752 10.056191 10.119605 9.224209 8.159519 34 H 5.164906 6.049802 5.881163 4.765443 3.585586 35 H 6.797232 8.069104 8.395336 7.546511 6.170297 36 H 2.925418 4.245398 5.260434 5.277684 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335572 9.140756 8.776179 7.516140 6.523524 42 H 11.936924 12.950536 12.805822 11.622191 10.488548 43 H 11.010290 12.182488 12.310680 11.291792 10.020975 44 H 7.008321 8.169264 8.490656 7.734524 6.499925 45 H 5.359755 6.452232 6.740479 6.028843 4.845823 46 H 6.428542 7.414050 7.283378 6.127368 4.895885 47 H 6.782578 7.935650 8.076647 7.110038 5.797907 48 H 7.827483 8.928382 8.918393 7.807358 6.525335 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384655 32 H 5.544911 5.476030 6.264502 7.038948 7.092955 33 H 3.034808 3.512307 3.880263 3.869241 3.431290 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020846 4.968500 5.019571 4.063753 36 H 7.287579 8.329534 9.607632 10.007329 9.163342 37 H 8.326109 9.169415 10.532895 11.146677 10.470429 38 H 10.063561 10.683275 12.069444 12.867075 12.364925 39 H 8.202695 8.286510 9.589978 10.701474 10.643130 40 H 5.939794 6.211906 7.563696 8.552711 8.362268 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741303 3.983141 4.909243 4.960309 4.027799 45 H 3.456949 4.471113 5.687871 6.111809 5.415217 46 H 3.349252 3.698031 4.806169 5.522571 5.295058 47 H 4.008993 4.733387 5.660673 5.994462 5.439577 48 H 2.668673 3.179048 3.942082 4.286192 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978162 4.163943 0.000000 34 H 4.435483 4.928651 4.897671 0.000000 35 H 2.794233 7.125439 4.732063 3.525412 0.000000 36 H 7.802123 8.839847 8.525036 5.301011 5.200428 37 H 9.088653 8.481728 9.249772 5.693084 6.803283 38 H 11.008789 9.237549 10.896752 7.073193 8.938342 39 H 9.476062 7.437590 9.508743 5.044923 8.090184 40 H 7.150033 6.496105 7.571654 2.796116 5.628844 41 H 3.371672 5.128910 4.093422 3.183356 4.515385 42 H 3.388311 7.799566 4.631054 6.936516 6.026702 43 H 2.134223 7.888148 3.953960 6.557564 4.531530 44 H 2.794360 5.163904 2.704158 3.625314 2.586071 45 H 4.097229 4.597399 3.802836 2.518756 3.093424 46 H 4.291467 7.307746 6.166843 2.638707 3.062680 47 H 4.444620 8.538652 6.761858 3.911813 2.516201 48 H 3.115900 7.775871 5.644777 3.736524 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291960 4.959199 4.300407 0.000000 40 H 4.750647 4.297056 4.959206 2.480372 0.000000 41 H 8.262571 8.872411 10.181844 7.468409 5.552260 42 H 11.069561 12.229788 13.941321 11.687609 9.578412 43 H 9.649589 11.089925 13.089017 11.590449 9.267718 44 H 5.959296 7.005677 8.971313 8.263990 6.072749 45 H 4.826628 5.466971 7.273218 6.602161 4.538024 46 H 5.805933 6.864298 8.441839 6.355388 4.010025 47 H 5.389048 6.971811 8.869954 7.526409 5.130874 48 H 6.710903 8.106941 9.920521 8.073306 5.681902 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957385 4.500029 0.000000 45 H 4.551772 7.167042 6.063533 1.778651 0.000000 46 H 3.526553 6.486300 6.131787 4.755637 4.373538 47 H 4.898595 6.915766 6.024323 4.920829 4.846718 48 H 3.518235 5.189462 4.628734 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722633 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9453148683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000000 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2202. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1630 133. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000221 -0.000003347 -0.000001666 2 9 -0.000001007 -0.000001562 -0.000000352 3 9 0.000001565 0.000003791 0.000001240 4 8 0.000000702 0.000001096 0.000000407 5 7 -0.000002412 0.000001213 0.000001472 6 7 -0.000002583 0.000001647 0.000001978 7 7 -0.000003750 0.000003113 0.000002664 8 7 0.000000584 -0.000001187 -0.000000730 9 7 0.000001025 0.000001357 0.000000085 10 6 -0.000003473 0.000002345 0.000001860 11 6 -0.000002838 0.000001119 0.000001315 12 6 -0.000001434 -0.000000353 0.000000394 13 6 -0.000000036 0.000000179 0.000000011 14 6 0.000000867 -0.000001312 -0.000000771 15 6 0.000002351 -0.000000902 -0.000001183 16 6 0.000000219 -0.000002245 -0.000000986 17 6 -0.000000084 -0.000003697 -0.000001585 18 6 0.000000566 -0.000001684 -0.000001121 19 6 0.000001478 0.000000529 0.000000352 20 6 0.000000532 -0.000001263 -0.000000682 21 6 -0.000000047 -0.000001904 -0.000000935 22 6 -0.000000144 -0.000001191 -0.000000711 23 6 0.000000843 0.000000062 -0.000000270 24 6 0.000001342 0.000000885 -0.000000463 25 6 0.000001405 -0.000000024 -0.000000430 26 6 0.000000169 0.000000698 0.000000149 27 6 0.000000852 0.000001841 0.000000743 28 6 0.000000894 0.000002419 0.000000859 29 6 0.000000492 0.000001742 0.000000526 30 6 -0.000000261 0.000000246 0.000000389 31 6 -0.000000425 -0.000000189 -0.000000026 32 1 -0.000003496 0.000003620 0.000002830 33 1 -0.000003003 0.000001194 0.000001418 34 1 0.000000695 0.000000657 0.000000118 35 1 0.000000173 -0.000002117 -0.000001114 36 1 -0.000000159 -0.000004271 -0.000001887 37 1 -0.000000668 -0.000002969 -0.000001174 38 1 -0.000000361 -0.000001842 -0.000000652 39 1 0.000002159 0.000001776 0.000000166 40 1 0.000001809 0.000000652 -0.000000262 41 1 0.000001187 0.000002660 0.000000830 42 1 0.000000508 0.000002084 0.000000828 43 1 -0.000000752 -0.000000378 0.000000046 44 1 -0.000002305 -0.000001067 0.000000127 45 1 -0.000001886 -0.000000697 0.000000271 46 1 0.000002906 -0.000000124 -0.000001016 47 1 0.000002963 -0.000001927 -0.000001852 48 1 0.000002619 -0.000000675 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001587 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 0.000000097 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 38 73 76 77 88 DE= -4.55D-11 DEPred=-2.56D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00287 0.00367 0.00485 0.00591 Eigenvalues --- 0.00764 0.00992 0.01140 0.01359 0.01599 Eigenvalues --- 0.01714 0.01836 0.01949 0.02102 0.02120 Eigenvalues --- 0.02154 0.02158 0.02188 0.02193 0.02203 Eigenvalues --- 0.02210 0.02218 0.02232 0.02241 0.02247 Eigenvalues --- 0.02263 0.02279 0.02300 0.02329 0.02430 Eigenvalues --- 0.02495 0.03025 0.03382 0.04482 0.04878 Eigenvalues --- 0.05039 0.05338 0.05424 0.05540 0.05663 Eigenvalues --- 0.05878 0.06134 0.06598 0.06886 0.07896 Eigenvalues --- 0.08313 0.08490 0.08852 0.09683 0.12536 Eigenvalues --- 0.14481 0.15472 0.15811 0.15925 0.15948 Eigenvalues --- 0.15979 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16026 0.16146 0.16196 0.17025 0.17782 Eigenvalues --- 0.18921 0.19999 0.21697 0.21960 0.22012 Eigenvalues --- 0.22856 0.22938 0.23341 0.23877 0.24173 Eigenvalues --- 0.24506 0.24658 0.24922 0.24961 0.25069 Eigenvalues --- 0.25539 0.25807 0.25918 0.26628 0.27241 Eigenvalues --- 0.29197 0.29640 0.30067 0.30674 0.31746 Eigenvalues --- 0.33462 0.33972 0.34395 0.34570 0.34644 Eigenvalues --- 0.34742 0.34912 0.35063 0.35409 0.35486 Eigenvalues --- 0.35510 0.35535 0.35551 0.35594 0.35603 Eigenvalues --- 0.35748 0.35909 0.36174 0.36364 0.38200 Eigenvalues --- 0.38829 0.39375 0.40963 0.42557 0.43165 Eigenvalues --- 0.43905 0.44457 0.45834 0.46012 0.46483 Eigenvalues --- 0.46900 0.46960 0.47417 0.47566 0.48044 Eigenvalues --- 0.48095 0.49703 0.50677 0.51947 0.52566 Eigenvalues --- 0.53602 0.54100 0.56049 0.56721 0.59994 Eigenvalues --- 0.65324 0.68055 1.29860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-9.49157954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68407595D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 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2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 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0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.226289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962854 7.941724 6.658611 2 9 0 -2.021705 10.798206 2.891774 3 9 0 2.340168 9.548770 -0.065735 4 8 0 1.107788 8.410825 4.429564 5 7 0 1.137109 11.162271 5.060780 6 7 0 2.176226 10.890453 5.875301 7 7 0 2.718739 12.534293 4.423050 8 7 0 -0.480994 7.355501 6.489421 9 7 0 3.709315 4.232281 12.048005 10 6 0 3.097555 11.737448 5.457420 11 6 0 1.479973 12.138115 4.199612 12 6 0 -0.086326 10.389873 5.134532 13 6 0 -0.045579 9.171313 4.177169 14 6 0 -1.328646 8.303227 4.362004 15 6 0 -1.298298 7.074201 3.443606 16 6 0 -1.460448 7.856831 5.794848 17 6 0 -2.194779 7.253702 8.031978 18 6 0 -0.875196 7.013582 7.768242 19 6 0 2.936683 4.705230 11.327123 20 6 0 0.108124 6.427768 8.697546 21 6 0 -0.141853 6.379986 10.075020 22 6 0 0.780150 5.813318 10.940734 23 6 0 1.975524 5.291947 10.432129 24 6 0 2.241553 5.342663 9.059762 25 6 0 1.310140 5.908404 8.201736 26 6 0 0.055296 9.666601 2.739412 27 6 0 1.169653 9.361778 1.958934 28 6 0 1.256990 9.855269 0.666164 29 6 0 0.273915 10.652383 0.102188 30 6 0 -0.842613 10.962890 0.872023 31 6 0 -0.929586 10.468171 2.162355 32 1 0 4.074001 11.786739 5.917634 33 1 0 0.802428 12.521174 3.448662 34 1 0 0.991285 7.991016 5.300424 35 1 0 -2.195756 8.921206 4.114648 36 1 0 -2.751470 7.047904 8.934023 37 1 0 -1.055097 6.803967 10.478676 38 1 0 0.585997 5.779364 12.006709 39 1 0 3.170502 4.938061 8.674134 40 1 0 1.505523 5.945667 7.136335 41 1 0 1.963383 8.748363 2.365259 42 1 0 0.385679 11.017527 -0.911559 43 1 0 -1.644751 11.582268 0.488367 44 1 0 -0.932486 11.037362 4.898122 45 1 0 -0.174728 10.048387 6.167505 46 1 0 -0.407965 6.477755 3.652746 47 1 0 -2.183993 6.456647 3.607630 48 1 0 -1.277934 7.380573 2.395338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820198 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664637 4.225886 4.798061 0.000000 5 N 5.452952 3.849057 5.507439 2.823074 0.000000 6 N 5.976515 5.150977 6.092856 3.062723 1.347996 7 N 7.640021 5.275473 5.404243 4.426984 2.188766 8 N 2.555761 5.212395 7.465885 2.807302 4.376159 9 N 9.344698 12.640907 13.299711 9.070216 10.171643 10 C 7.251134 5.802718 5.989089 4.010247 2.081226 11 C 6.587495 3.970837 5.063380 3.752877 1.345897 12 C 4.073164 2.990383 5.799836 2.416510 1.448734 13 C 4.022430 2.864278 4.882263 1.404386 2.478595 14 C 2.841782 2.977721 5.883574 2.439744 3.839579 15 C 3.722849 3.833542 5.628268 2.923684 5.025811 16 C 1.735085 4.170675 7.187055 2.960869 4.267562 17 C 1.717397 6.246211 9.560650 5.022277 5.933498 18 C 2.539891 6.278360 8.839510 4.126898 5.347087 19 C 8.189899 11.526711 12.394068 8.040685 9.175995 20 C 3.985000 7.572574 9.566491 4.811186 6.058085 21 C 4.697757 8.640227 10.910386 6.128383 7.046176 22 C 6.072624 9.873462 11.727301 7.017814 7.956919 23 C 6.756355 10.156460 11.333960 6.819909 8.000939 24 C 6.293369 9.272669 10.048669 5.669019 7.146991 25 C 4.977359 7.950286 9.091991 4.531263 6.123615 26 C 5.238755 2.370164 3.619858 2.354002 2.965822 27 C 6.417253 3.621917 2.346136 2.648047 3.586681 28 C 7.574838 4.073366 1.342717 4.033839 4.586423 29 C 7.798143 3.615651 2.348522 4.944301 5.058926 30 C 6.863489 2.344520 3.606829 4.793037 4.637321 31 C 5.543775 1.354142 4.062138 3.677472 3.626827 32 H 8.052982 6.876820 6.619319 4.733874 3.122418 33 H 6.741846 3.354769 4.852917 4.236789 2.134843 34 H 4.181187 4.770746 5.748194 0.973760 3.183638 35 H 2.831886 2.246962 6.200326 3.357539 4.126200 36 H 2.453792 7.148852 10.638362 6.086179 6.859378 37 H 4.418927 8.628403 11.412552 6.622070 7.290690 38 H 6.772909 10.727111 12.768298 8.038033 8.804847 39 H 7.120560 9.733241 9.916320 5.859288 7.478756 40 H 4.917201 7.348794 8.096221 3.682636 5.626421 41 H 6.584175 4.512205 2.586957 2.259941 3.711538 42 H 8.830669 4.506544 2.587024 5.986980 6.021165 43 H 7.284426 2.556015 4.507961 5.759127 5.368622 44 H 4.099353 2.295435 6.129113 3.358713 2.079731 45 H 3.528861 3.834574 6.739999 2.710515 2.046092 46 H 4.207837 4.674348 5.550717 2.576376 5.129766 47 H 3.481461 4.403172 6.597186 3.915381 5.940056 48 H 4.618371 3.532684 4.883504 3.300177 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259549 0.000000 8 N 4.464734 6.428690 0.000000 9 N 9.207817 11.315679 7.629617 0.000000 10 C 1.319421 1.359553 5.750869 10.006877 0.000000 11 C 2.202127 1.319629 5.653496 11.360874 2.087867 12 C 2.432789 3.601824 3.346476 10.005945 3.472365 13 C 3.282608 4.360223 2.972082 10.022142 4.254807 14 C 4.611717 5.855507 2.478427 10.051281 5.708333 15 C 5.705194 6.848978 3.166086 10.353182 6.717503 16 C 4.736532 6.420754 1.301190 8.886270 5.995702 17 C 6.081357 8.065461 2.308009 7.753436 7.398725 18 C 5.284367 7.388162 1.381191 6.860739 6.590718 19 C 8.279954 10.440687 6.489054 1.157718 9.161407 20 C 5.670774 7.897865 2.466489 5.386494 6.901291 21 C 6.584485 8.831944 3.731376 4.830817 7.779357 22 C 7.306500 9.560849 4.876782 3.507953 8.398358 23 C 7.221374 9.439967 5.083078 2.596147 8.218952 24 C 6.397112 8.570084 4.250933 3.509540 7.389377 25 C 5.566258 7.756612 2.869543 4.833137 6.686096 26 C 3.978688 4.260543 4.437494 11.381283 4.575076 27 C 4.322958 4.305390 5.222555 11.599611 4.647582 28 C 5.389963 4.840255 6.571130 12.929741 5.466847 29 C 6.083116 5.309294 7.227452 13.990076 6.150514 30 C 5.843923 5.268997 6.685745 13.817515 6.095140 31 C 4.859049 4.763389 5.349154 12.575047 5.355967 32 H 2.099207 2.151593 6.380500 9.735722 1.080589 33 H 3.230348 2.149849 6.130054 12.292455 3.149118 34 H 3.184542 4.939154 1.996296 8.188140 4.300788 35 H 5.108039 6.107518 3.321354 10.945047 6.144380 36 H 6.957238 8.965073 3.350487 7.704957 8.263758 37 H 6.952113 9.151452 4.067916 5.637019 8.172929 38 H 8.139178 10.377357 5.836364 3.485726 9.203253 39 H 6.652295 8.716567 4.893915 3.488761 7.522249 40 H 5.146937 7.227987 2.520393 5.649504 6.236830 41 H 4.117554 4.374738 4.992369 10.825842 4.447746 42 H 7.020233 6.016793 8.302774 15.001214 6.959630 43 H 6.640597 5.952153 7.431859 14.707602 6.870592 44 H 3.261986 3.974662 4.036357 10.907624 4.128458 45 H 2.514249 4.194640 2.729297 9.137459 3.750332 46 H 5.575814 6.859395 2.970269 9.616368 6.573423 47 H 6.619100 7.851081 3.465958 10.531801 7.694371 48 H 6.029977 6.829776 4.171002 11.311869 6.892286 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336125 1.550192 0.000000 14 C 4.756162 2.548381 1.560127 0.000000 15 C 5.825252 3.914306 2.550549 1.534563 0.000000 16 C 5.433254 2.956439 2.519247 1.506546 2.483373 17 C 7.214453 4.761967 4.812052 3.914128 4.678574 18 C 6.674039 4.354089 4.270817 3.670322 4.345707 19 C 10.400539 8.933193 8.942127 8.924769 9.257264 20 C 7.397395 5.332087 5.290036 4.937467 5.477206 21 C 8.384915 6.363230 6.525751 6.143768 6.767197 22 C 9.270142 7.443629 7.596300 7.343456 7.881415 23 C 9.271454 7.635746 7.632750 7.538684 7.920467 24 C 8.389233 6.804468 6.612810 6.601529 6.860756 25 C 7.406426 5.607265 5.355530 5.238503 5.550030 26 C 3.204727 2.505949 1.524017 2.531183 3.008096 27 C 3.581198 3.566355 2.536460 3.624468 3.678048 28 C 4.212643 4.696447 3.806788 4.770071 4.688072 29 C 4.522263 5.052047 4.347541 5.121793 5.142015 30 C 4.224738 4.366842 3.843046 4.414749 4.684292 31 C 3.570028 3.090478 2.553974 3.112023 3.646449 32 H 3.131141 4.457892 5.180793 6.613881 7.562435 33 H 1.081539 2.859106 3.531488 4.813184 5.838030 34 H 4.318453 2.635011 1.931293 2.521941 3.087153 35 H 4.885357 2.765292 2.165577 1.093144 2.160360 36 H 8.138183 5.719080 5.870126 4.950113 5.679532 37 H 8.620114 6.508234 6.806794 6.303672 7.044457 38 H 10.108594 8.302748 8.556045 8.275098 8.863064 39 H 8.644074 7.270348 6.963210 7.082452 7.203589 40 H 6.853569 5.127589 4.644069 4.613840 4.771923 41 H 3.884450 3.816378 2.738217 3.875898 3.821546 42 H 5.345770 6.096881 5.430436 6.173880 6.111715 43 H 4.883257 5.043544 4.687996 5.084987 5.401493 44 H 2.742177 1.091383 2.188267 2.814224 4.237461 45 H 3.313247 1.091540 2.178847 2.763501 4.186623 46 H 5.991915 4.195690 2.767959 2.164035 1.091870 47 H 6.786323 4.711890 3.502371 2.170382 1.092123 48 H 5.787543 4.240165 2.810759 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609432 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228778 0.000000 21 C 4.715893 3.025212 2.502091 3.721553 1.400788 22 C 5.972970 4.402927 3.774322 2.455156 2.420962 23 C 6.315767 5.196213 4.264613 1.438429 2.790350 24 C 5.539451 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236680 5.761377 10.327941 6.781754 27 C 4.888407 7.255704 6.591168 10.609844 7.425910 28 C 6.138536 8.540379 7.941091 11.958274 8.807426 29 C 6.574914 8.973687 8.563278 12.979142 9.578885 30 C 5.853505 8.176270 7.947072 12.757371 9.094506 31 C 4.505099 6.810727 6.585068 11.495760 7.753091 32 H 6.788916 8.019755 7.120557 8.983531 7.223203 33 H 5.690456 7.598441 7.197692 11.301070 8.072326 34 H 2.504687 4.260988 3.244882 7.134569 3.842415 35 H 2.120529 4.257470 4.328009 9.804906 5.703337 36 H 3.489344 1.079789 2.209214 6.600768 2.935604 37 H 4.817788 2.736323 2.724473 4.588994 2.160331 38 H 6.862290 5.069997 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673431 3.405573 40 H 3.774801 4.025589 2.684692 4.598870 2.150006 41 H 4.927426 7.185821 6.345016 9.879739 6.994641 42 H 7.640292 10.040517 9.641594 14.004929 10.652597 43 H 6.486260 8.714647 8.629119 13.629446 9.850485 44 H 3.346436 5.072526 4.942842 9.818270 6.063567 45 H 2.568047 3.920093 3.501865 8.053066 4.426059 46 H 2.756478 4.792961 4.176449 8.557137 5.071376 47 H 2.695915 4.495584 4.397025 9.427585 5.582283 48 H 3.437557 5.712129 5.400462 10.232167 6.522793 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040637 9.090373 9.055538 7.963855 6.748012 27 C 8.745397 9.665195 9.434404 8.229460 7.135692 28 C 10.127237 11.051313 10.803438 9.580473 8.506787 29 C 10.857422 11.880526 11.761693 10.597304 9.443611 30 C 10.304816 11.424990 11.467220 10.398947 9.160070 31 C 8.941144 10.082202 10.179495 9.159759 7.891893 32 H 8.018120 8.471289 8.183312 7.399794 6.885555 33 H 9.083748 10.056191 10.119619 9.224237 8.159548 34 H 5.164900 6.049797 5.881165 4.765456 3.585604 35 H 6.797232 8.069104 8.395336 7.546512 6.170298 36 H 2.925422 4.245401 5.260436 5.277683 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140749 8.776181 7.516152 6.523539 42 H 11.936917 12.950530 12.805824 11.622202 10.488561 43 H 11.010284 12.182483 12.310683 11.291804 10.020986 44 H 7.008318 8.169266 8.490674 7.734557 6.499958 45 H 5.359750 6.452233 6.740499 6.028881 4.845863 46 H 6.428529 7.414032 7.283351 6.127333 4.895851 47 H 6.782577 7.935643 8.076627 7.110005 5.797875 48 H 7.827476 8.928370 8.918372 7.807331 6.525310 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476037 6.264508 7.038951 7.092955 33 H 3.034770 3.512254 3.880202 3.869185 3.431250 34 H 3.200381 3.616124 5.002240 5.883804 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287573 8.329531 9.607630 10.007324 9.163335 37 H 8.326094 9.169400 10.532881 11.146662 10.470414 38 H 10.063550 10.683263 12.069432 12.867064 12.364914 39 H 8.202714 8.286529 9.589997 10.701493 10.643148 40 H 5.939818 6.211932 7.563721 8.552734 8.362289 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909237 4.960302 4.027790 45 H 3.456948 4.471114 5.687870 6.111805 5.415212 46 H 3.349257 3.698035 4.806178 5.522584 5.295071 47 H 4.008992 4.733384 5.660673 5.994467 5.439584 48 H 2.668672 3.179041 3.942081 4.286200 3.917012 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978133 4.163941 0.000000 34 H 4.435484 4.928651 4.897655 0.000000 35 H 2.794233 7.125440 4.732062 3.525415 0.000000 36 H 7.802114 8.839808 8.525026 5.301011 5.200429 37 H 9.088638 8.481672 9.249754 5.693071 6.803283 38 H 11.008779 9.237508 10.896743 7.073183 8.938342 39 H 9.476081 7.437674 9.508782 5.044942 8.090185 40 H 7.150055 6.496186 7.571695 2.796152 5.628845 41 H 3.371672 5.128919 4.093370 3.183354 4.515382 42 H 3.388312 7.799569 4.630999 6.936516 6.026701 43 H 2.134223 7.888147 3.953931 6.557565 4.531530 44 H 2.794353 5.163902 2.704174 3.625322 2.586078 45 H 4.097225 4.597391 3.802843 2.518768 3.093430 46 H 4.291477 7.307739 6.166815 2.638693 3.062679 47 H 4.444624 8.538647 6.761839 3.911806 2.516199 48 H 3.115909 7.775865 5.644747 3.736511 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710550 2.465337 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750642 4.297056 4.959206 2.480373 0.000000 41 H 8.262570 8.872397 10.181832 7.468430 5.552289 42 H 11.069557 12.229773 13.941310 11.687628 9.578435 43 H 9.649579 11.089910 13.089007 11.590466 9.267738 44 H 5.959277 7.005658 8.971307 8.264033 6.072795 45 H 4.826605 5.466946 7.273209 6.602210 4.538082 46 H 5.805944 6.864293 8.441825 6.355346 4.009981 47 H 5.389071 6.971823 8.869954 7.526366 5.130828 48 H 6.710915 8.106940 9.920512 8.073273 5.681870 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957376 4.500020 0.000000 45 H 4.551775 7.167037 6.063527 1.778652 0.000000 46 H 3.526552 6.486314 6.131800 4.755638 4.373537 47 H 4.898589 6.915772 6.024331 4.920832 4.846721 48 H 3.518222 5.189471 4.628750 4.444700 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363033 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460046728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000017 0.000012 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000311 -0.000004127 -0.000001706 2 9 -0.000001212 -0.000001446 -0.000000276 3 9 0.000001459 0.000003771 0.000001395 4 8 0.000000499 0.000000967 0.000000516 5 7 -0.000003171 0.000000545 0.000001128 6 7 -0.000002327 0.000001953 0.000001038 7 7 -0.000003274 0.000002318 0.000002650 8 7 0.000001018 -0.000001028 -0.000000751 9 7 0.000001360 0.000001159 0.000000314 10 6 -0.000002433 0.000003213 0.000002643 11 6 -0.000003393 0.000001674 0.000001912 12 6 -0.000001564 -0.000000138 0.000000330 13 6 -0.000000182 -0.000000323 0.000000454 14 6 0.000001013 -0.000001012 -0.000000995 15 6 0.000002258 -0.000001151 -0.000001263 16 6 0.000000812 -0.000001802 -0.000000793 17 6 0.000000054 -0.000003076 -0.000001367 18 6 0.000000249 -0.000001983 -0.000001689 19 6 0.000000389 0.000001131 -0.000000472 20 6 0.000000413 -0.000001200 -0.000000748 21 6 -0.000000077 -0.000002047 -0.000000665 22 6 0.000000377 -0.000001456 -0.000000661 23 6 0.000001130 -0.000000114 -0.000000051 24 6 0.000001487 0.000000780 0.000000136 25 6 0.000001638 0.000000073 -0.000000464 26 6 0.000000211 0.000000548 0.000000193 27 6 0.000000900 0.000001949 0.000000533 28 6 0.000000980 0.000002545 0.000000550 29 6 0.000000309 0.000001587 0.000000866 30 6 -0.000000168 0.000000310 0.000000010 31 6 -0.000000424 -0.000000224 -0.000000267 32 1 -0.000003459 0.000003541 0.000002822 33 1 -0.000003132 0.000001165 0.000001526 34 1 0.000000422 0.000000867 -0.000000005 35 1 0.000000292 -0.000002051 -0.000001083 36 1 -0.000000169 -0.000004188 -0.000001927 37 1 -0.000000674 -0.000003035 -0.000001247 38 1 -0.000000392 -0.000001872 -0.000000867 39 1 0.000002037 0.000001882 0.000000189 40 1 0.000001765 0.000000662 -0.000000270 41 1 0.000001220 0.000002595 0.000000886 42 1 0.000000540 0.000002085 0.000000853 43 1 -0.000000705 -0.000000385 0.000000106 44 1 -0.000002263 -0.000001163 0.000000251 45 1 -0.000002013 -0.000000809 0.000000236 46 1 0.000002953 -0.000000168 -0.000000984 47 1 0.000002975 -0.000001911 -0.000001840 48 1 0.000002583 -0.000000610 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004188 RMS 0.000001599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000162 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 73 77 78 89 DE= 3.27D-11 DEPred=-2.23D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00021 0.00241 0.00345 0.00462 0.00666 Eigenvalues --- 0.00746 0.00987 0.01146 0.01392 0.01613 Eigenvalues --- 0.01768 0.01826 0.01926 0.02092 0.02107 Eigenvalues --- 0.02151 0.02157 0.02186 0.02193 0.02203 Eigenvalues --- 0.02210 0.02214 0.02232 0.02240 0.02243 Eigenvalues --- 0.02263 0.02274 0.02291 0.02379 0.02420 Eigenvalues --- 0.02500 0.02946 0.03317 0.04410 0.04604 Eigenvalues --- 0.05033 0.05184 0.05520 0.05549 0.05669 Eigenvalues --- 0.05912 0.06141 0.06568 0.06938 0.07756 Eigenvalues --- 0.08032 0.08442 0.08893 0.09634 0.12711 Eigenvalues --- 0.14334 0.15475 0.15746 0.15830 0.15962 Eigenvalues --- 0.15980 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16029 0.16083 0.16186 0.17192 0.17412 Eigenvalues --- 0.18927 0.19668 0.21897 0.21979 0.22186 Eigenvalues --- 0.22650 0.22959 0.23079 0.23776 0.24108 Eigenvalues --- 0.24480 0.24649 0.24931 0.24962 0.25041 Eigenvalues --- 0.25556 0.25759 0.25950 0.26675 0.28066 Eigenvalues --- 0.28921 0.29489 0.29827 0.30726 0.32219 Eigenvalues --- 0.33535 0.33864 0.34403 0.34573 0.34660 Eigenvalues --- 0.34779 0.34873 0.35123 0.35412 0.35481 Eigenvalues --- 0.35506 0.35537 0.35555 0.35590 0.35614 Eigenvalues --- 0.35739 0.35917 0.36184 0.36486 0.38188 Eigenvalues --- 0.38522 0.38991 0.40819 0.42569 0.43042 Eigenvalues --- 0.43987 0.44169 0.45830 0.45955 0.46468 Eigenvalues --- 0.46797 0.46948 0.47423 0.47562 0.47963 Eigenvalues --- 0.48077 0.49876 0.51121 0.51859 0.52324 Eigenvalues --- 0.53546 0.54065 0.55213 0.56417 0.60012 Eigenvalues --- 0.65301 0.67633 1.30038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.22323047D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00537 1.00537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 -0.00000 0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 -0.00000 3.13820 D100 0.00401 -0.00000 0.00000 -0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D110 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.345058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962869 7.941682 6.658598 2 9 0 -2.021697 10.798221 2.891781 3 9 0 2.340157 9.548753 -0.065742 4 8 0 1.107780 8.410812 4.429559 5 7 0 1.137124 11.162258 5.060785 6 7 0 2.176248 10.890422 5.875290 7 7 0 2.718756 12.534281 4.423061 8 7 0 -0.480994 7.355513 6.489422 9 7 0 3.709325 4.232318 12.048014 10 6 0 3.097578 11.737419 5.457416 11 6 0 1.479985 12.138115 4.199630 12 6 0 -0.086316 10.389868 5.134536 13 6 0 -0.045580 9.171310 4.177168 14 6 0 -1.328653 8.303235 4.362005 15 6 0 -1.298322 7.074213 3.443599 16 6 0 -1.460454 7.856830 5.794846 17 6 0 -2.194789 7.253667 8.031966 18 6 0 -0.875200 7.013575 7.768238 19 6 0 2.936691 4.705262 11.327130 20 6 0 0.108124 6.427773 8.697545 21 6 0 -0.141868 6.379966 10.075015 22 6 0 0.780138 5.813307 10.940732 23 6 0 1.975529 5.291970 10.432134 24 6 0 2.241574 5.342712 9.059771 25 6 0 1.310158 5.908444 8.201742 26 6 0 0.055295 9.666601 2.739412 27 6 0 1.169648 9.361770 1.958931 28 6 0 1.256984 9.855260 0.666160 29 6 0 0.273913 10.652380 0.102187 30 6 0 -0.842611 10.962896 0.872025 31 6 0 -0.929582 10.468178 2.162358 32 1 0 4.074028 11.786696 5.917621 33 1 0 0.802434 12.521191 3.448693 34 1 0 0.991278 7.991010 5.300422 35 1 0 -2.195759 8.921223 4.114656 36 1 0 -2.751484 7.047852 8.934005 37 1 0 -1.055127 6.803920 10.478666 38 1 0 0.585973 5.779334 12.006704 39 1 0 3.170536 4.938137 8.674148 40 1 0 1.505553 5.945726 7.136344 41 1 0 1.963374 8.748349 2.365253 42 1 0 0.385676 11.017524 -0.911560 43 1 0 -1.644745 11.582279 0.488373 44 1 0 -0.932471 11.037363 4.898128 45 1 0 -0.174721 10.048378 6.167507 46 1 0 -0.407990 6.477761 3.652726 47 1 0 -2.184019 6.456663 3.607628 48 1 0 -1.277967 7.380592 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820221 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664642 4.225886 4.798061 0.000000 5 N 5.452986 3.849058 5.507446 2.823077 0.000000 6 N 5.976552 5.150978 6.092849 3.062716 1.347996 7 N 7.640056 5.275473 5.404264 4.426995 2.188767 8 N 2.555762 5.212391 7.465880 2.807293 4.376141 9 N 9.344697 12.640897 13.299705 9.070209 10.171610 10 C 7.251172 5.802719 5.989091 4.010249 2.081228 11 C 6.587529 3.970839 5.063406 3.752891 1.345897 12 C 4.073197 2.990385 5.799839 2.416510 1.448734 13 C 4.022444 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439742 3.839578 15 C 3.722827 3.833538 5.628263 2.923686 5.025813 16 C 1.735085 4.170679 7.187053 2.960866 4.267565 17 C 1.717396 6.246225 9.560650 5.022279 5.933518 18 C 2.539891 6.278362 8.839507 4.126894 5.347085 19 C 8.189897 11.526703 12.394063 8.040678 9.175964 20 C 3.985000 7.572572 9.566487 4.811180 6.058070 21 C 4.697757 8.640231 10.910390 6.128387 7.046179 22 C 6.072623 9.873462 11.727305 7.017816 7.956914 23 C 6.756355 10.156453 11.333955 6.819902 8.000912 24 C 6.293370 9.272656 10.048655 5.669002 7.146944 25 C 4.977360 7.950275 9.091976 4.531243 6.123570 26 C 5.238767 2.370164 3.619858 2.354003 2.965824 27 C 6.417259 3.621917 2.346136 2.648047 3.586685 28 C 7.574843 4.073366 1.342717 4.033840 4.586429 29 C 7.798152 3.615651 2.348522 4.944301 5.058933 30 C 6.863501 2.344520 3.606829 4.793037 4.637327 31 C 5.543791 1.354142 4.062138 3.677472 3.626830 32 H 8.053019 6.876821 6.619315 4.733873 3.122419 33 H 6.741876 3.354771 4.852961 4.236809 2.134843 34 H 4.181190 4.770744 5.748195 0.973760 3.183632 35 H 2.831889 2.246963 6.200327 3.357537 4.126197 36 H 2.453792 7.148869 10.638362 6.086182 6.859405 37 H 4.418926 8.628414 11.412563 6.622081 7.290714 38 H 6.772907 10.727115 12.768306 8.038040 8.804853 39 H 7.120561 9.733224 9.916299 5.859263 7.478693 40 H 4.917202 7.348777 8.096197 3.682602 5.626357 41 H 6.584178 4.512205 2.586957 2.259941 3.711541 42 H 8.830676 4.506544 2.587024 5.986981 6.021173 43 H 7.284441 2.556015 4.507962 5.759128 5.368628 44 H 4.099392 2.295437 6.129115 3.358713 2.079730 45 H 3.528896 3.834575 6.740002 2.710516 2.046094 46 H 4.207818 4.674341 5.550703 2.576376 5.129767 47 H 3.481423 4.403171 6.597183 3.915381 5.940056 48 H 4.618349 3.532674 4.883505 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464715 6.428677 0.000000 9 N 9.207778 11.315640 7.629617 0.000000 10 C 1.319421 1.359553 5.750854 10.006835 0.000000 11 C 2.202126 1.319630 5.653483 11.360841 2.087867 12 C 2.432790 3.601824 3.346460 10.005922 3.472367 13 C 3.282604 4.360228 2.972074 10.022134 4.254808 14 C 4.611714 5.855510 2.478428 10.051284 5.708333 15 C 5.705192 6.848986 3.166101 10.353205 6.717506 16 C 4.736534 6.420758 1.301190 8.886270 5.995706 17 C 6.081382 8.065482 2.308009 7.753435 7.398750 18 C 5.284367 7.388161 1.381192 6.860739 6.590719 19 C 8.279918 10.440651 6.489054 1.157718 9.161368 20 C 5.670758 7.897851 2.466489 5.386493 6.901276 21 C 6.584494 8.831950 3.731378 4.830817 7.779366 22 C 7.306498 9.560845 4.876783 3.507953 8.398356 23 C 7.221342 9.439937 5.083080 2.596146 8.218919 24 C 6.397052 8.570032 4.250934 3.509539 7.389316 25 C 5.566201 7.756565 2.869543 4.833136 6.686041 26 C 3.978682 4.260550 4.437488 11.381275 4.575076 27 C 4.322950 4.305404 5.222550 11.599604 4.647582 28 C 5.389958 4.840273 6.571125 12.929734 5.466849 29 C 6.083114 5.309310 7.227447 13.990069 6.150518 30 C 5.843922 5.269008 6.685740 13.817507 6.095144 31 C 4.859047 4.763395 5.349149 12.575038 5.355969 32 H 2.099207 2.151594 6.380484 9.735674 1.080589 33 H 3.230347 2.149850 6.130044 12.292426 3.149119 34 H 3.184529 4.939156 1.996287 8.188134 4.300783 35 H 5.108035 6.107517 3.321352 10.945045 6.144378 36 H 6.957271 8.965101 3.350487 7.704955 8.263791 37 H 6.952147 9.151479 4.067917 5.637019 8.172963 38 H 8.139192 10.377366 5.836366 3.485727 9.203267 39 H 6.652211 8.716493 4.893916 3.488759 7.522163 40 H 5.146855 7.227920 2.520393 5.649502 6.236751 41 H 4.117543 4.374753 4.992364 10.825836 4.447745 42 H 7.020231 6.016810 8.302769 15.001207 6.959635 43 H 6.640598 5.952161 7.431854 14.707593 6.870596 44 H 3.261989 3.974658 4.036343 10.907601 4.128459 45 H 2.514257 4.194641 2.729277 9.137435 3.750338 46 H 5.575810 6.859401 2.970289 9.616399 6.573424 47 H 6.619097 7.851087 3.465972 10.531824 7.694372 48 H 6.029977 6.829787 4.171015 11.311894 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825262 3.914306 2.550550 1.534563 0.000000 16 C 5.433259 2.956441 2.519247 1.506547 2.483372 17 C 7.214471 4.761986 4.812060 3.914128 4.678565 18 C 6.674037 4.354087 4.270816 3.670322 4.345712 19 C 10.400508 8.933171 8.942119 8.924771 9.257285 20 C 7.397381 5.332076 5.290031 4.937468 5.477219 21 C 8.384918 6.363233 6.525755 6.143770 6.767204 22 C 9.270137 7.443625 7.596301 7.343459 7.881427 23 C 9.271428 7.635726 7.632743 7.538687 7.920487 24 C 8.389189 6.804434 6.612794 6.601532 6.860783 25 C 7.406386 5.607232 5.355513 5.238505 5.550055 26 C 3.204740 2.505950 1.524018 2.531182 3.008094 27 C 3.581219 3.566357 2.536460 3.624467 3.678047 28 C 4.212667 4.696450 3.806789 4.770070 4.688067 29 C 4.522284 5.052051 4.347541 5.121791 5.142007 30 C 4.224753 4.366846 3.843046 4.414747 4.684284 31 C 3.570039 3.090481 2.553974 3.112022 3.646443 32 H 3.131142 4.457894 5.180791 6.613880 7.562436 33 H 1.081539 2.859105 3.531501 4.813192 5.838045 34 H 4.318456 2.635004 1.931291 2.521941 3.087163 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138207 5.719104 5.870135 4.950113 5.679519 37 H 8.620135 6.508252 6.806805 6.303674 7.044457 38 H 10.108599 8.302752 8.556050 8.275101 8.863072 39 H 8.644013 7.270303 6.963188 7.082455 7.203621 40 H 6.853512 5.127541 4.644043 4.613841 4.771956 41 H 3.884471 3.816378 2.738217 3.875898 3.821547 42 H 5.345792 6.096885 5.430436 6.173878 6.111706 43 H 4.883269 5.043548 4.687996 5.084985 5.401484 44 H 2.742170 1.091383 2.188267 2.814222 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991924 4.195689 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787557 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761376 10.327934 6.781750 27 C 4.888406 7.255707 6.591166 10.609838 7.425906 28 C 6.138535 8.540381 7.941089 11.958268 8.807422 29 C 6.574914 8.973691 8.563276 12.979135 9.578881 30 C 5.853506 8.176277 7.947072 12.757363 9.094503 31 C 4.505101 6.810736 6.585069 11.495752 7.753088 32 H 6.788919 8.019781 7.120557 8.983487 7.223187 33 H 5.690462 7.598456 7.197691 11.301042 8.072313 34 H 2.504685 4.260989 3.244878 7.134563 3.842410 35 H 2.120529 4.257471 4.328008 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817788 2.736320 2.724472 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405573 40 H 3.774802 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345013 9.879734 6.994637 42 H 7.640292 10.040521 9.641592 14.004923 10.652593 43 H 6.486262 8.714656 8.629119 13.629438 9.850482 44 H 3.346440 5.072548 4.942842 9.818248 6.063557 45 H 2.568048 3.920114 3.501862 8.053042 4.426045 46 H 2.756480 4.792955 4.176460 8.557168 5.071397 47 H 2.695911 4.495564 4.397025 9.427608 5.582294 48 H 3.437557 5.712120 5.400466 10.232191 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040641 9.090375 9.055532 7.963841 6.747997 27 C 8.745402 9.665198 9.434399 8.229446 7.135677 28 C 10.127241 11.051316 10.803433 9.580460 8.506772 29 C 10.857426 11.880528 11.761688 10.597291 9.443597 30 C 10.304820 11.424991 11.467214 10.398934 9.160057 31 C 8.941148 10.082203 10.179489 9.159745 7.891880 32 H 8.018132 8.471289 8.183275 7.399725 6.885495 33 H 9.083749 10.056184 10.119596 9.224200 8.159514 34 H 5.164903 6.049799 5.881159 4.765441 3.585586 35 H 6.797230 8.069102 8.395335 7.546511 6.170297 36 H 2.925418 4.245398 5.260434 5.277683 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335569 9.140752 8.776176 7.516138 6.523523 42 H 11.936921 12.950532 12.805819 11.622189 10.488548 43 H 11.010287 12.182484 12.310677 11.291791 10.020974 44 H 7.008321 8.169263 8.490655 7.734525 6.499928 45 H 5.359753 6.452229 6.740478 6.028844 4.845827 46 H 6.428544 7.414052 7.283381 6.127369 4.895886 47 H 6.782578 7.935650 8.076648 7.110036 5.797905 48 H 7.827484 8.928383 8.918394 7.807359 6.525335 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544911 5.476032 6.264506 7.038951 7.092956 33 H 3.034795 3.512290 3.880244 3.869224 3.431279 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287581 8.329534 9.607633 10.007330 9.163344 37 H 8.326105 9.169411 10.532892 11.146673 10.470425 38 H 10.063556 10.683270 12.069439 12.867070 12.364920 39 H 8.202694 8.286509 9.589977 10.701473 10.643129 40 H 5.939795 6.211907 7.563698 8.552713 8.362270 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909240 4.960305 4.027794 45 H 3.456949 4.471115 5.687872 6.111808 5.415214 46 H 3.349249 3.698025 4.806164 5.522568 5.295057 47 H 4.008993 4.733384 5.660670 5.994463 5.439580 48 H 2.668673 3.179045 3.942080 4.286192 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978154 4.163943 0.000000 34 H 4.435483 4.928643 4.897663 0.000000 35 H 2.794234 7.125437 4.732064 3.525414 0.000000 36 H 7.802125 8.839843 8.525046 5.301013 5.200430 37 H 9.088649 8.481711 9.249769 5.693080 6.803281 38 H 11.008784 9.237525 10.896744 7.073189 8.938340 39 H 9.476061 7.437574 9.508732 5.044921 8.090183 40 H 7.150035 6.496098 7.571650 2.796118 5.628845 41 H 3.371672 5.128912 4.093405 3.183355 4.515383 42 H 3.388311 7.799570 4.631038 6.936516 6.026702 43 H 2.134223 7.888149 3.953952 6.557564 4.531530 44 H 2.794355 5.163904 2.704163 3.625316 2.586073 45 H 4.097227 4.597398 3.802839 2.518761 3.093423 46 H 4.291466 7.307737 6.166830 2.638706 3.062679 47 H 4.444622 8.538646 6.761853 3.911812 2.516202 48 H 3.115901 7.775868 5.644767 3.736526 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872408 10.181840 7.468408 5.552261 42 H 11.069562 12.229784 13.941316 11.687609 9.578414 43 H 9.649591 11.089920 13.089012 11.590448 9.267720 44 H 5.959305 7.005676 8.971310 8.263992 6.072754 45 H 4.826631 5.466966 7.273212 6.602164 4.538031 46 H 5.805934 6.864300 8.441843 6.355389 4.010025 47 H 5.389046 6.971811 8.869955 7.526407 5.130870 48 H 6.710903 8.106941 9.920522 8.073307 5.681902 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957380 4.500023 0.000000 45 H 4.551776 7.167041 6.063529 1.778651 0.000000 46 H 3.526545 6.486298 6.131786 4.755636 4.373539 47 H 4.898590 6.915767 6.024326 4.920831 4.846718 48 H 3.518231 5.189462 4.628736 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457727632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000019 -0.000013 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1857. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2918 2755. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000140 -0.000003673 -0.000001759 2 9 -0.000001028 -0.000001549 -0.000000393 3 9 0.000001593 0.000003780 0.000001246 4 8 0.000000614 0.000001074 0.000000387 5 7 -0.000002335 0.000000923 0.000001297 6 7 -0.000002561 0.000001701 0.000001741 7 7 -0.000003625 0.000002780 0.000002396 8 7 0.000000754 -0.000001225 -0.000000746 9 7 0.000001170 0.000001290 0.000000213 10 6 -0.000003335 0.000002675 0.000002294 11 6 -0.000002957 0.000001563 0.000001586 12 6 -0.000001718 -0.000000316 0.000000375 13 6 0.000000015 0.000000069 0.000000032 14 6 0.000000786 -0.000001360 -0.000000834 15 6 0.000002377 -0.000000963 -0.000001238 16 6 0.000000257 -0.000001809 -0.000001103 17 6 0.000000060 -0.000003314 -0.000001603 18 6 0.000000399 -0.000001982 -0.000000929 19 6 0.000001096 0.000000692 0.000000042 20 6 0.000000581 -0.000001270 -0.000000784 21 6 -0.000000019 -0.000001932 -0.000000938 22 6 0.000000047 -0.000001260 -0.000000674 23 6 0.000000897 0.000000043 -0.000000265 24 6 0.000001431 0.000000795 -0.000000222 25 6 0.000001343 0.000000056 -0.000000339 26 6 0.000000101 0.000000614 0.000000120 27 6 0.000000784 0.000001939 0.000000716 28 6 0.000000960 0.000002414 0.000000916 29 6 0.000000402 0.000001705 0.000000585 30 6 -0.000000306 0.000000286 0.000000307 31 6 -0.000000383 -0.000000262 0.000000045 32 1 -0.000003468 0.000003598 0.000002811 33 1 -0.000003007 0.000001103 0.000001483 34 1 0.000000616 0.000000719 0.000000119 35 1 0.000000228 -0.000002104 -0.000001073 36 1 -0.000000145 -0.000004212 -0.000001929 37 1 -0.000000642 -0.000002988 -0.000001192 38 1 -0.000000340 -0.000001836 -0.000000735 39 1 0.000002082 0.000001791 0.000000191 40 1 0.000001792 0.000000622 -0.000000280 41 1 0.000001220 0.000002641 0.000000831 42 1 0.000000519 0.000002094 0.000000808 43 1 -0.000000725 -0.000000386 0.000000038 44 1 -0.000002293 -0.000001089 0.000000208 45 1 -0.000001843 -0.000000719 0.000000245 46 1 0.000002907 -0.000000158 -0.000001004 47 1 0.000002954 -0.000001916 -0.000001851 48 1 0.000002605 -0.000000645 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000038 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 38 73 77 90 DE= -1.32D-11 DEPred=-5.35D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00100 0.00260 0.00273 0.00426 0.00554 Eigenvalues --- 0.00677 0.00914 0.01008 0.01390 0.01591 Eigenvalues --- 0.01713 0.01830 0.01931 0.02097 0.02105 Eigenvalues --- 0.02152 0.02157 0.02189 0.02190 0.02199 Eigenvalues --- 0.02207 0.02213 0.02221 0.02233 0.02241 Eigenvalues --- 0.02261 0.02275 0.02301 0.02328 0.02390 Eigenvalues --- 0.02489 0.02822 0.03422 0.04089 0.04612 Eigenvalues --- 0.04991 0.05242 0.05284 0.05549 0.05662 Eigenvalues --- 0.05932 0.06118 0.06508 0.06879 0.07717 Eigenvalues --- 0.08273 0.08467 0.08940 0.09572 0.12177 Eigenvalues --- 0.14890 0.15406 0.15709 0.15917 0.15947 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16021 0.16130 0.16263 0.16726 0.17635 Eigenvalues --- 0.18889 0.19425 0.21573 0.21938 0.22070 Eigenvalues --- 0.22806 0.22920 0.23182 0.23508 0.24081 Eigenvalues --- 0.24391 0.24528 0.24696 0.24960 0.24989 Eigenvalues --- 0.25110 0.25684 0.25930 0.26197 0.27483 Eigenvalues --- 0.28766 0.29451 0.29847 0.30735 0.31818 Eigenvalues --- 0.32959 0.33899 0.34293 0.34583 0.34640 Eigenvalues --- 0.34665 0.34875 0.35120 0.35417 0.35465 Eigenvalues --- 0.35490 0.35525 0.35554 0.35572 0.35622 Eigenvalues --- 0.35725 0.35918 0.36193 0.36306 0.37664 Eigenvalues --- 0.38618 0.39345 0.40965 0.42547 0.42781 Eigenvalues --- 0.43721 0.44372 0.45831 0.46054 0.46493 Eigenvalues --- 0.46721 0.46999 0.47317 0.47670 0.47939 Eigenvalues --- 0.48125 0.49719 0.50359 0.52058 0.52576 Eigenvalues --- 0.53549 0.54196 0.55973 0.57095 0.60505 Eigenvalues --- 0.65303 0.68189 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.41832088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82173 0.17827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 -0.00000 0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 0.00000 0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 -0.00000 0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10539 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 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D115 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? 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=-3.907753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962867 7.941689 6.658600 2 9 0 -2.021699 10.798218 2.891779 3 9 0 2.340159 9.548756 -0.065741 4 8 0 1.107781 8.410813 4.429560 5 7 0 1.137121 11.162258 5.060786 6 7 0 2.176242 10.890425 5.875296 7 7 0 2.718755 12.534281 4.423065 8 7 0 -0.480995 7.355511 6.489421 9 7 0 3.709325 4.232315 12.048010 10 6 0 3.097574 11.737421 5.457422 11 6 0 1.479985 12.138114 4.199629 12 6 0 -0.086319 10.389868 5.134535 13 6 0 -0.045581 9.171310 4.177168 14 6 0 -1.328652 8.303233 4.362004 15 6 0 -1.298318 7.074210 3.443599 16 6 0 -1.460454 7.856830 5.794845 17 6 0 -2.194787 7.253675 8.031968 18 6 0 -0.875199 7.013577 7.768238 19 6 0 2.936691 4.705259 11.327128 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141864 6.379972 10.075016 22 6 0 0.780142 5.813312 10.940731 23 6 0 1.975530 5.291968 10.432132 24 6 0 2.241570 5.342704 9.059768 25 6 0 1.310155 5.908437 8.201740 26 6 0 0.055295 9.666600 2.739411 27 6 0 1.169648 9.361771 1.958931 28 6 0 1.256985 9.855262 0.666160 29 6 0 0.273913 10.652381 0.102187 30 6 0 -0.842611 10.962895 0.872024 31 6 0 -0.929583 10.468176 2.162356 32 1 0 4.074022 11.786700 5.917631 33 1 0 0.802437 12.521187 3.448689 34 1 0 0.991277 7.991011 5.300422 35 1 0 -2.195759 8.921220 4.114654 36 1 0 -2.751481 7.047864 8.934009 37 1 0 -1.055120 6.803931 10.478668 38 1 0 0.585979 5.779342 12.006704 39 1 0 3.170530 4.938124 8.674144 40 1 0 1.505547 5.945714 7.136341 41 1 0 1.963375 8.748351 2.365253 42 1 0 0.385677 11.017525 -0.911560 43 1 0 -1.644746 11.582278 0.488372 44 1 0 -0.932474 11.037363 4.898126 45 1 0 -0.174725 10.048379 6.167506 46 1 0 -0.407986 6.477759 3.652730 47 1 0 -2.184015 6.456660 3.607627 48 1 0 -1.277961 7.380587 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820217 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798062 0.000000 5 N 5.452979 3.849059 5.507446 2.823075 0.000000 6 N 5.976542 5.150979 6.092853 3.062717 1.347996 7 N 7.640049 5.275477 5.404264 4.426992 2.188767 8 N 2.555762 5.212391 7.465881 2.807294 4.376142 9 N 9.344696 12.640897 13.299704 9.070208 10.171610 10 C 7.251162 5.802722 5.989095 4.010249 2.081227 11 C 6.587522 3.970842 5.063403 3.752888 1.345897 12 C 4.073191 2.990385 5.799839 2.416510 1.448734 13 C 4.022441 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439742 3.839578 15 C 3.722831 3.833538 5.628265 2.923686 5.025813 16 C 1.735085 4.170678 7.187054 2.960866 4.267563 17 C 1.717396 6.246222 9.560650 5.022277 5.933512 18 C 2.539891 6.278361 8.839507 4.126894 5.347082 19 C 8.189897 11.526703 12.394062 8.040677 9.175965 20 C 3.985000 7.572572 9.566487 4.811180 6.058069 21 C 4.697757 8.640230 10.910388 6.128385 7.046174 22 C 6.072624 9.873461 11.727303 7.017814 7.956911 23 C 6.756355 10.156453 11.333955 6.819901 8.000912 24 C 6.293369 9.272658 10.048657 5.669003 7.146949 25 C 4.977360 7.950276 9.091978 4.531245 6.123575 26 C 5.238765 2.370164 3.619858 2.354003 2.965825 27 C 6.417258 3.621917 2.346136 2.648047 3.586686 28 C 7.574843 4.073366 1.342717 4.033841 4.586430 29 C 7.798151 3.615651 2.348522 4.944302 5.058933 30 C 6.863500 2.344520 3.606829 4.793038 4.637328 31 C 5.543788 1.354142 4.062138 3.677473 3.626832 32 H 8.053009 6.876823 6.619321 4.733873 3.122419 33 H 6.741872 3.354775 4.852953 4.236805 2.134843 34 H 4.181189 4.770744 5.748196 0.973760 3.183631 35 H 2.831889 2.246963 6.200327 3.357537 4.126198 36 H 2.453792 7.148865 10.638362 6.086180 6.859397 37 H 4.418926 8.628411 11.412560 6.622078 7.290705 38 H 6.772907 10.727113 12.768303 8.038037 8.804847 39 H 7.120561 9.733226 9.916302 5.859266 7.478700 40 H 4.917202 7.348779 8.096201 3.682607 5.626366 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830676 4.506544 2.587024 5.986981 6.021173 43 H 7.284438 2.556015 4.507962 5.759128 5.368629 44 H 4.099386 2.295437 6.129114 3.358713 2.079731 45 H 3.528888 3.834574 6.740002 2.710516 2.046093 46 H 4.207821 4.674342 5.550707 2.576376 5.129767 47 H 3.481430 4.403170 6.597184 3.915381 5.940056 48 H 4.618354 3.532676 4.883506 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464715 6.428676 0.000000 9 N 9.207778 11.315638 7.629617 0.000000 10 C 1.319421 1.359553 5.750853 10.006833 0.000000 11 C 2.202126 1.319630 5.653483 11.360840 2.087867 12 C 2.432790 3.601824 3.346462 10.005924 3.472366 13 C 3.282605 4.360228 2.972074 10.022133 4.254809 14 C 4.611714 5.855510 2.478428 10.051283 5.708333 15 C 5.705192 6.848985 3.166098 10.353200 6.717506 16 C 4.736531 6.420756 1.301190 8.886270 5.995703 17 C 6.081372 8.065474 2.308009 7.753435 7.398740 18 C 5.284362 7.388157 1.381191 6.860738 6.590713 19 C 8.279917 10.440649 6.489054 1.157718 9.161366 20 C 5.670755 7.897848 2.466489 5.386493 6.901272 21 C 6.584486 8.831943 3.731377 4.830817 7.779357 22 C 7.306491 9.560838 4.876783 3.507953 8.398348 23 C 7.221341 9.439934 5.083079 2.596146 8.218916 24 C 6.397057 8.570035 4.250933 3.509539 7.389320 25 C 5.566206 7.756568 2.869543 4.833136 6.686045 26 C 3.978686 4.260552 4.437489 11.381274 4.575079 27 C 4.322954 4.305404 5.222551 11.599603 4.647586 28 C 5.389962 4.840273 6.571125 12.929734 5.466853 29 C 6.083117 5.309311 7.227447 13.990068 6.150522 30 C 5.843925 5.269011 6.685741 13.817507 6.095148 31 C 4.859050 4.763398 5.349150 12.575038 5.355972 32 H 2.099207 2.151594 6.380483 9.735671 1.080589 33 H 3.230348 2.149850 6.130045 12.292425 3.149119 34 H 3.184529 4.939153 1.996287 8.188133 4.300782 35 H 5.108036 6.107518 3.321352 10.945044 6.144379 36 H 6.957259 8.965091 3.350487 7.704955 8.263779 37 H 6.952134 9.151468 4.067917 5.637019 8.172949 38 H 8.139181 10.377356 5.836365 3.485727 9.203255 39 H 6.652222 8.716500 4.893916 3.488759 7.522172 40 H 5.146866 7.227928 2.520393 5.649502 6.236761 41 H 4.117547 4.374752 4.992365 10.825835 4.447747 42 H 7.020234 6.016811 8.302770 15.001206 6.959638 43 H 6.640600 5.952165 7.431855 14.707593 6.870599 44 H 3.261988 3.974659 4.036346 10.907604 4.128459 45 H 2.514255 4.194641 2.729279 9.137438 3.750337 46 H 5.575810 6.859401 2.970285 9.616393 6.573424 47 H 6.619097 7.851087 3.465970 10.531820 7.694372 48 H 6.029977 6.829787 4.171012 11.311889 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956440 2.519247 1.506546 2.483373 17 C 7.214465 4.761981 4.812058 3.914128 4.678567 18 C 6.674035 4.354086 4.270816 3.670322 4.345711 19 C 10.400507 8.933172 8.942119 8.924770 9.257281 20 C 7.397380 5.332076 5.290031 4.937468 5.477216 21 C 8.384913 6.363231 6.525753 6.143770 6.767203 22 C 9.270133 7.443624 7.596300 7.343458 7.881424 23 C 9.271427 7.635728 7.632743 7.538686 7.920483 24 C 8.389192 6.804439 6.612796 6.601531 6.860778 25 C 7.406389 5.607237 5.355515 5.238504 5.550050 26 C 3.204740 2.505951 1.524018 2.531182 3.008095 27 C 3.581217 3.566356 2.536460 3.624468 3.678047 28 C 4.212665 4.696450 3.806789 4.770070 4.688069 29 C 4.522283 5.052050 4.347541 5.121792 5.142009 30 C 4.224754 4.366845 3.843046 4.414747 4.684286 31 C 3.570041 3.090481 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180792 6.613880 7.562436 33 H 1.081539 2.859105 3.531499 4.813192 5.838044 34 H 4.318454 2.635005 1.931291 2.521941 3.087161 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138200 5.719098 5.870133 4.950114 5.679522 37 H 8.620127 6.508247 6.806802 6.303674 7.044457 38 H 10.108592 8.302749 8.556048 8.275100 8.863071 39 H 8.644020 7.270310 6.963191 7.082454 7.203615 40 H 6.853520 5.127549 4.644047 4.613840 4.771949 41 H 3.884468 3.816378 2.738217 3.875898 3.821547 42 H 5.345791 6.096884 5.430437 6.173879 6.111709 43 H 4.883271 5.043547 4.687996 5.084985 5.401486 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991923 4.195689 2.767958 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774322 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861144 6.236684 5.761376 10.327934 6.781750 27 C 4.888407 7.255706 6.591166 10.609837 7.425906 28 C 6.138535 8.540381 7.941089 11.958267 8.807422 29 C 6.574914 8.973690 8.563276 12.979135 9.578881 30 C 5.853506 8.176276 7.947071 12.757363 9.094503 31 C 4.505100 6.810734 6.585068 11.495752 7.753088 32 H 6.788916 8.019770 7.120551 8.983484 7.223182 33 H 5.690461 7.598452 7.197689 11.301042 8.072313 34 H 2.504684 4.260987 3.244877 7.134562 3.842409 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817788 2.736321 2.724472 4.588993 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405573 40 H 3.774802 4.025591 2.684693 4.598869 2.150006 41 H 4.927425 7.185821 6.345013 9.879733 6.994637 42 H 7.640292 10.040521 9.641592 14.004922 10.652593 43 H 6.486261 8.714654 8.629118 13.629438 9.850481 44 H 3.346440 5.072543 4.942841 9.818250 6.063558 45 H 2.568046 3.920107 3.501861 8.053045 4.426046 46 H 2.756480 4.792956 4.176457 8.557161 5.071392 47 H 2.695912 4.495569 4.397026 9.427604 5.582293 48 H 3.437557 5.712122 5.400466 10.232186 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090373 9.055532 7.963842 6.747999 27 C 8.745400 9.665196 9.434398 8.229447 7.135679 28 C 10.127239 11.051314 10.803433 9.580461 8.506774 29 C 10.857425 11.880526 11.761688 10.597292 9.443599 30 C 10.304818 11.424990 11.467214 10.398936 9.160059 31 C 8.941146 10.082202 10.179489 9.159747 7.891882 32 H 8.018120 8.471278 8.183271 7.399729 6.885499 33 H 9.083745 10.056181 10.119596 9.224203 8.159518 34 H 5.164901 6.049796 5.881159 4.765442 3.585588 35 H 6.797230 8.069102 8.395335 7.546510 6.170297 36 H 2.925419 4.245399 5.260434 5.277683 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140750 8.776176 7.516139 6.523525 42 H 11.936919 12.950531 12.805818 11.622191 10.488550 43 H 11.010285 12.182482 12.310677 11.291792 10.020976 44 H 7.008320 8.169262 8.490658 7.734530 6.499933 45 H 5.359750 6.452228 6.740480 6.028850 4.845832 46 H 6.428541 7.414048 7.283374 6.127361 4.895878 47 H 6.782579 7.935650 8.076644 7.110031 5.797899 48 H 7.827482 8.928381 8.918390 7.807353 6.525330 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544915 5.476037 6.264511 7.038956 7.092961 33 H 3.034792 3.512284 3.880237 3.869219 3.431277 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287579 8.329534 9.607632 10.007329 9.163342 37 H 8.326102 9.169408 10.532889 11.146670 10.470422 38 H 10.063554 10.683268 12.069437 12.867068 12.364918 39 H 8.202697 8.286511 9.589979 10.701475 10.643131 40 H 5.939799 6.211911 7.563701 8.552716 8.362273 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909239 4.960304 4.027793 45 H 3.456949 4.471115 5.687872 6.111808 5.415213 46 H 3.349251 3.698027 4.806168 5.522573 5.295060 47 H 4.008993 4.733384 5.660672 5.994464 5.439581 48 H 2.668673 3.179044 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928643 4.897660 0.000000 35 H 2.794233 7.125438 4.732066 3.525413 0.000000 36 H 7.802123 8.839830 8.525041 5.301011 5.200430 37 H 9.088646 8.481694 9.249764 5.693077 6.803282 38 H 11.008782 9.237511 10.896740 7.073186 8.938340 39 H 9.476064 7.437584 9.508738 5.044924 8.090183 40 H 7.150038 6.496109 7.571656 2.796123 5.628844 41 H 3.371672 5.128917 4.093398 3.183356 4.515383 42 H 3.388311 7.799575 4.631032 6.936517 6.026702 43 H 2.134222 7.888153 3.953952 6.557564 4.531530 44 H 2.794354 5.163903 2.704166 3.625317 2.586074 45 H 4.097226 4.597396 3.802840 2.518761 3.093423 46 H 4.291468 7.307737 6.166829 2.638704 3.062679 47 H 4.444622 8.538646 6.761852 3.911811 2.516201 48 H 3.115903 7.775869 5.644766 3.736523 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307187 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872405 10.181837 7.468411 5.552266 42 H 11.069562 12.229781 13.941314 11.687611 9.578417 43 H 9.649588 11.089917 13.089010 11.590450 9.267723 44 H 5.959299 7.005672 8.971308 8.263998 6.072762 45 H 4.826624 5.466960 7.273210 6.602172 4.538040 46 H 5.805936 6.864298 8.441839 6.355380 4.010015 47 H 5.389052 6.971814 8.869956 7.526400 5.130862 48 H 6.710906 8.106941 9.920520 8.073300 5.681895 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500022 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486302 6.131790 4.755637 4.373537 47 H 4.898590 6.915769 6.024328 4.920831 4.846717 48 H 3.518230 5.189465 4.628740 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458983894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000003735 -0.000001808 2 9 -0.000001021 -0.000001543 -0.000000415 3 9 0.000001621 0.000003749 0.000001209 4 8 0.000000569 0.000001099 0.000000300 5 7 -0.000002426 0.000000908 0.000001324 6 7 -0.000002519 0.000001723 0.000001549 7 7 -0.000003526 0.000002794 0.000002444 8 7 0.000000768 -0.000001030 -0.000000850 9 7 0.000001199 0.000001268 0.000000242 10 6 -0.000003236 0.000002629 0.000002298 11 6 -0.000003078 0.000001574 0.000001675 12 6 -0.000001747 -0.000000335 0.000000404 13 6 -0.000000022 0.000000097 -0.000000056 14 6 0.000000775 -0.000001305 -0.000000750 15 6 0.000002395 -0.000000979 -0.000001231 16 6 0.000000170 -0.000001828 -0.000001222 17 6 -0.000000010 -0.000003418 -0.000001682 18 6 0.000000360 -0.000002009 -0.000000707 19 6 0.000000921 0.000000802 -0.000000120 20 6 0.000000620 -0.000001263 -0.000000799 21 6 -0.000000046 -0.000001994 -0.000000916 22 6 0.000000200 -0.000001385 -0.000000705 23 6 0.000000952 0.000000022 -0.000000207 24 6 0.000001463 0.000000814 -0.000000032 25 6 0.000001371 0.000000105 -0.000000325 26 6 0.000000166 0.000000643 0.000000147 27 6 0.000000692 0.000001961 0.000000765 28 6 0.000000956 0.000002397 0.000000974 29 6 0.000000404 0.000001681 0.000000556 30 6 -0.000000355 0.000000307 0.000000333 31 6 -0.000000289 -0.000000276 0.000000143 32 1 -0.000003462 0.000003598 0.000002798 33 1 -0.000003060 0.000001127 0.000001502 34 1 0.000000648 0.000000693 0.000000144 35 1 0.000000258 -0.000002120 -0.000001063 36 1 -0.000000151 -0.000004235 -0.000001927 37 1 -0.000000681 -0.000003018 -0.000001210 38 1 -0.000000366 -0.000001867 -0.000000777 39 1 0.000002067 0.000001854 0.000000197 40 1 0.000001798 0.000000669 -0.000000298 41 1 0.000001224 0.000002628 0.000000811 42 1 0.000000517 0.000002094 0.000000786 43 1 -0.000000719 -0.000000372 0.000000026 44 1 -0.000002224 -0.000001086 0.000000208 45 1 -0.000001852 -0.000000705 0.000000245 46 1 0.000002893 -0.000000161 -0.000001020 47 1 0.000002949 -0.000001931 -0.000001851 48 1 0.000002589 -0.000000641 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004235 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000092 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 25 73 76 77 91 DE= 3.32D-11 DEPred=-3.91D-12 R=-8.50D+00 Trust test=-8.50D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00017 0.00181 0.00282 0.00446 0.00634 Eigenvalues --- 0.00777 0.00952 0.01068 0.01337 0.01627 Eigenvalues --- 0.01699 0.01838 0.01952 0.02102 0.02113 Eigenvalues --- 0.02152 0.02156 0.02186 0.02192 0.02202 Eigenvalues --- 0.02210 0.02214 0.02231 0.02240 0.02249 Eigenvalues --- 0.02254 0.02275 0.02280 0.02302 0.02445 Eigenvalues --- 0.02487 0.02944 0.03310 0.04411 0.04708 Eigenvalues --- 0.04988 0.05344 0.05486 0.05575 0.05683 Eigenvalues --- 0.05788 0.06274 0.06656 0.06991 0.07457 Eigenvalues --- 0.08390 0.08531 0.08685 0.09701 0.12456 Eigenvalues --- 0.14369 0.15555 0.15777 0.15827 0.15953 Eigenvalues --- 0.15978 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16021 0.16070 0.16266 0.17039 0.17898 Eigenvalues --- 0.18957 0.20365 0.21613 0.22002 0.22122 Eigenvalues --- 0.22900 0.23020 0.23307 0.23393 0.23986 Eigenvalues --- 0.24438 0.24591 0.24868 0.24944 0.25053 Eigenvalues --- 0.25367 0.25933 0.26336 0.26482 0.27258 Eigenvalues --- 0.29317 0.29498 0.30094 0.30507 0.31897 Eigenvalues --- 0.33091 0.34186 0.34282 0.34517 0.34568 Eigenvalues --- 0.34676 0.34833 0.35055 0.35346 0.35431 Eigenvalues --- 0.35496 0.35525 0.35542 0.35604 0.35631 Eigenvalues --- 0.35667 0.35858 0.36117 0.36299 0.37000 Eigenvalues --- 0.38600 0.39436 0.40677 0.42488 0.42969 Eigenvalues --- 0.43214 0.44072 0.45830 0.45880 0.46523 Eigenvalues --- 0.46809 0.47040 0.47328 0.47701 0.47991 Eigenvalues --- 0.48035 0.49029 0.50560 0.51832 0.52381 Eigenvalues --- 0.53083 0.53731 0.54233 0.56397 0.59825 Eigenvalues --- 0.65171 0.66948 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.21452000D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29381 0.70619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.509910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941689 6.658600 2 9 0 -2.021697 10.798220 2.891781 3 9 0 2.340156 9.548752 -0.065742 4 8 0 1.107781 8.410812 4.429561 5 7 0 1.137123 11.162258 5.060784 6 7 0 2.176246 10.890426 5.875293 7 7 0 2.718756 12.534281 4.423060 8 7 0 -0.480996 7.355512 6.489422 9 7 0 3.709326 4.232318 12.048011 10 6 0 3.097576 11.737422 5.457418 11 6 0 1.479986 12.138113 4.199626 12 6 0 -0.086317 10.389868 5.134536 13 6 0 -0.045580 9.171310 4.177169 14 6 0 -1.328652 8.303235 4.362005 15 6 0 -1.298320 7.074212 3.443600 16 6 0 -1.460454 7.856831 5.794846 17 6 0 -2.194789 7.253673 8.031968 18 6 0 -0.875201 7.013576 7.768239 19 6 0 2.936691 4.705261 11.327128 20 6 0 0.108123 6.427772 8.697545 21 6 0 -0.141869 6.379963 10.075015 22 6 0 0.780137 5.813304 10.940731 23 6 0 1.975529 5.291969 10.432133 24 6 0 2.241574 5.342713 9.059769 25 6 0 1.310157 5.908444 8.201741 26 6 0 0.055295 9.666600 2.739412 27 6 0 1.169647 9.361769 1.958931 28 6 0 1.256984 9.855259 0.666160 29 6 0 0.273913 10.652380 0.102187 30 6 0 -0.842611 10.962896 0.872026 31 6 0 -0.929582 10.468177 2.162358 32 1 0 4.074026 11.786702 5.917625 33 1 0 0.802437 12.521186 3.448687 34 1 0 0.991276 7.991009 5.300422 35 1 0 -2.195759 8.921222 4.114655 36 1 0 -2.751483 7.047861 8.934008 37 1 0 -1.055128 6.803915 10.478667 38 1 0 0.585972 5.779328 12.006703 39 1 0 3.170536 4.938139 8.674146 40 1 0 1.505553 5.945728 7.136343 41 1 0 1.963374 8.748348 2.365252 42 1 0 0.385676 11.017524 -0.911560 43 1 0 -1.644745 11.582279 0.488374 44 1 0 -0.932471 11.037363 4.898127 45 1 0 -0.174722 10.048380 6.167507 46 1 0 -0.407988 6.477761 3.652730 47 1 0 -2.184017 6.456662 3.607628 48 1 0 -1.277962 7.380589 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820217 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798063 0.000000 5 N 5.452982 3.849057 5.507446 2.823076 0.000000 6 N 5.976547 5.150977 6.092853 3.062719 1.347996 7 N 7.640052 5.275473 5.404264 4.426994 2.188767 8 N 2.555761 5.212391 7.465881 2.807294 4.376144 9 N 9.344697 12.640895 13.299704 9.070206 10.171610 10 C 7.251167 5.802719 5.989095 4.010251 2.081227 11 C 6.587524 3.970838 5.063403 3.752889 1.345897 12 C 4.073193 2.990384 5.799840 2.416510 1.448734 13 C 4.022442 2.864278 4.882263 1.404386 2.478596 14 C 2.841782 2.977720 5.883572 2.439742 3.839578 15 C 3.722830 3.833538 5.628263 2.923686 5.025812 16 C 1.735085 4.170677 7.187053 2.960867 4.267564 17 C 1.717396 6.246222 9.560650 5.022278 5.933516 18 C 2.539891 6.278361 8.839508 4.126894 5.347086 19 C 8.189898 11.526701 12.394061 8.040675 9.175965 20 C 3.985000 7.572571 9.566488 4.811180 6.058071 21 C 4.697757 8.640231 10.910391 6.128387 7.046182 22 C 6.072623 9.873462 11.727305 7.017816 7.956917 23 C 6.756355 10.156452 11.333955 6.819900 8.000913 24 C 6.293370 9.272654 10.048654 5.668999 7.146944 25 C 4.977360 7.950272 9.091976 4.531241 6.123570 26 C 5.238765 2.370164 3.619858 2.354003 2.965824 27 C 6.417258 3.621917 2.346136 2.648048 3.586686 28 C 7.574843 4.073366 1.342718 4.033841 4.586429 29 C 7.798150 3.615651 2.348522 4.944302 5.058932 30 C 6.863499 2.344520 3.606829 4.793038 4.637325 31 C 5.543788 1.354142 4.062138 3.677473 3.626830 32 H 8.053014 6.876820 6.619321 4.733875 3.122419 33 H 6.741873 3.354770 4.852954 4.236805 2.134843 34 H 4.181189 4.770744 5.748197 0.973760 3.183634 35 H 2.831890 2.246962 6.200326 3.357537 4.126197 36 H 2.453792 7.148866 10.638363 6.086181 6.859402 37 H 4.418926 8.628415 11.412565 6.622082 7.290718 38 H 6.772907 10.727115 12.768307 8.038039 8.804856 39 H 7.120561 9.733220 9.916296 5.859260 7.478691 40 H 4.917203 7.348773 8.096195 3.682599 5.626355 41 H 6.584177 4.512205 2.586957 2.259942 3.711542 42 H 8.830675 4.506544 2.587024 5.986982 6.021172 43 H 7.284438 2.556015 4.507962 5.759128 5.368626 44 H 4.099387 2.295436 6.129115 3.358713 2.079730 45 H 3.528892 3.834574 6.740003 2.710516 2.046093 46 H 4.207820 4.674341 5.550705 2.576375 5.129766 47 H 3.481428 4.403170 6.597182 3.915380 5.940056 48 H 4.618353 3.532676 4.883503 3.300183 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464718 6.428679 0.000000 9 N 9.207778 11.315639 7.629617 0.000000 10 C 1.319421 1.359553 5.750857 10.006835 0.000000 11 C 2.202126 1.319630 5.653485 11.360840 2.087868 12 C 2.432790 3.601824 3.346462 10.005922 3.472366 13 C 3.282605 4.360228 2.972075 10.022132 4.254809 14 C 4.611715 5.855510 2.478428 10.051282 5.708334 15 C 5.705193 6.848985 3.166098 10.353201 6.717506 16 C 4.736535 6.420758 1.301190 8.886270 5.995706 17 C 6.081379 8.065479 2.308009 7.753436 7.398746 18 C 5.284367 7.388161 1.381192 6.860738 6.590719 19 C 8.279918 10.440651 6.489054 1.157718 9.161369 20 C 5.670760 7.897852 2.466489 5.386493 6.901278 21 C 6.584497 8.831953 3.731378 4.830817 7.779369 22 C 7.306501 9.560848 4.876783 3.507953 8.398359 23 C 7.221343 9.439937 5.083079 2.596146 8.218920 24 C 6.397052 8.570031 4.250933 3.509539 7.389316 25 C 5.566202 7.756564 2.869542 4.833136 6.686042 26 C 3.978685 4.260550 4.437489 11.381273 4.575077 27 C 4.322954 4.305404 5.222551 11.599602 4.647585 28 C 5.389961 4.840272 6.571125 12.929732 5.466851 29 C 6.083115 5.309308 7.227447 13.990067 6.150519 30 C 5.843923 5.269006 6.685740 13.817505 6.095144 31 C 4.859048 4.763395 5.349149 12.575036 5.355969 32 H 2.099207 2.151594 6.380487 9.735674 1.080589 33 H 3.230348 2.149850 6.130045 12.292425 3.149119 34 H 3.184533 4.939157 1.996287 8.188132 4.300786 35 H 5.108036 6.107517 3.321352 10.945044 6.144379 36 H 6.957267 8.965097 3.350487 7.704956 8.263786 37 H 6.952150 9.151484 4.067918 5.637018 8.172967 38 H 8.139194 10.377369 5.836366 3.485727 9.203270 39 H 6.652211 8.716491 4.893915 3.488759 7.522162 40 H 5.146855 7.227918 2.520391 5.649502 6.236750 41 H 4.117548 4.374754 4.992365 10.825834 4.447749 42 H 7.020233 6.016809 8.302770 15.001205 6.959636 43 H 6.640597 5.952160 7.431854 14.707591 6.870595 44 H 3.261988 3.974658 4.036345 10.907601 4.128459 45 H 2.514255 4.194641 2.729280 9.137436 3.750337 46 H 5.575811 6.859400 2.970286 9.616394 6.573425 47 H 6.619098 7.851086 3.465969 10.531821 7.694373 48 H 6.029977 6.829786 4.171012 11.311889 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506546 2.483372 17 C 7.214469 4.761984 4.812059 3.914128 4.678566 18 C 6.674038 4.354088 4.270817 3.670323 4.345711 19 C 10.400508 8.933171 8.942117 8.924770 9.257282 20 C 7.397383 5.332077 5.290031 4.937468 5.477216 21 C 8.384921 6.363235 6.525756 6.143770 6.767202 22 C 9.270140 7.443627 7.596301 7.343459 7.881424 23 C 9.271428 7.635727 7.632742 7.538686 7.920484 24 C 8.389188 6.804433 6.612792 6.601530 6.860779 25 C 7.406385 5.607232 5.355512 5.238503 5.550052 26 C 3.204738 2.505951 1.524018 2.531182 3.008094 27 C 3.581217 3.566357 2.536460 3.624467 3.678046 28 C 4.212664 4.696450 3.806789 4.770070 4.688067 29 C 4.522281 5.052050 4.347541 5.121791 5.142008 30 C 4.224750 4.366844 3.843046 4.414747 4.684285 31 C 3.570037 3.090480 2.553974 3.112022 3.646443 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531498 4.813190 5.838041 34 H 4.318456 2.635005 1.931291 2.521940 3.087160 35 H 4.885356 2.765289 2.165576 1.093144 2.160361 36 H 8.138204 5.719101 5.870134 4.950114 5.679521 37 H 8.620140 6.508255 6.806807 6.303675 7.044456 38 H 10.108603 8.302755 8.556051 8.275101 8.863070 39 H 8.644010 7.270302 6.963186 7.082452 7.203617 40 H 6.853509 5.127540 4.644040 4.613839 4.771952 41 H 3.884469 3.816379 2.738217 3.875897 3.821545 42 H 5.345789 6.096884 5.430437 6.173878 6.111708 43 H 4.883266 5.043547 4.687996 5.084984 5.401485 44 H 2.742171 1.091383 2.188267 2.814222 4.237459 45 H 3.313246 1.091540 2.178847 2.763499 4.186623 46 H 5.991922 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774321 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861144 6.236685 5.761376 10.327933 6.781750 27 C 4.888407 7.255707 6.591166 10.609836 7.425906 28 C 6.138535 8.540381 7.941089 11.958266 8.807422 29 C 6.574914 8.973691 8.563277 12.979134 9.578881 30 C 5.853506 8.176276 7.947071 12.757362 9.094503 31 C 4.505100 6.810735 6.585068 11.495751 7.753088 32 H 6.788919 8.019778 7.120558 8.983488 7.223189 33 H 5.690461 7.598455 7.197691 11.301042 8.072315 34 H 2.504684 4.260988 3.244878 7.134561 3.842409 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736319 2.724472 4.588993 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405573 40 H 3.774801 4.025592 2.684693 4.598869 2.150006 41 H 4.927425 7.185822 6.345014 9.879732 6.994637 42 H 7.640292 10.040521 9.641593 14.004921 10.652593 43 H 6.486261 8.714654 8.629119 13.629436 9.850481 44 H 3.346440 5.072546 4.942842 9.818248 6.063558 45 H 2.568048 3.920111 3.501864 8.053043 4.426047 46 H 2.756480 4.792955 4.176457 8.557162 5.071392 47 H 2.695911 4.495567 4.397025 9.427605 5.582292 48 H 3.437557 5.712121 5.400466 10.232187 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090375 9.055531 7.963839 6.747996 27 C 8.745402 9.665198 9.434398 8.229444 7.135676 28 C 10.127242 11.051316 10.803432 9.580458 8.506771 29 C 10.857427 11.880528 11.761687 10.597289 9.443596 30 C 10.304820 11.424991 11.467213 10.398932 9.160055 31 C 8.941148 10.082203 10.179488 9.159743 7.891878 32 H 8.018134 8.471291 8.183277 7.399726 6.885496 33 H 9.083752 10.056187 10.119596 9.224198 8.159513 34 H 5.164903 6.049798 5.881158 4.765438 3.585584 35 H 6.797231 8.069103 8.395335 7.546510 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335570 9.140753 8.776175 7.516136 6.523522 42 H 11.936922 12.950533 12.805818 11.622188 10.488547 43 H 11.010287 12.182483 12.310676 11.291789 10.020972 44 H 7.008324 8.169265 8.490656 7.734525 6.499928 45 H 5.359756 6.452231 6.740479 6.028844 4.845827 46 H 6.428540 7.414047 7.283375 6.127363 4.895880 47 H 6.782576 7.935648 8.076645 7.110033 5.797902 48 H 7.827482 8.928380 8.918390 7.807354 6.525331 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544913 5.476036 6.264509 7.038953 7.092957 33 H 3.034790 3.512283 3.880236 3.869216 3.431273 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063752 36 H 7.287580 8.329534 9.607633 10.007329 9.163343 37 H 8.326107 9.169413 10.532893 11.146675 10.470426 38 H 10.063557 10.683271 12.069440 12.867071 12.364920 39 H 8.202691 8.286505 9.589974 10.701470 10.643126 40 H 5.939793 6.211905 7.563695 8.552711 8.362267 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027792 45 H 3.456949 4.471116 5.687872 6.111808 5.415213 46 H 3.349250 3.698025 4.806166 5.522571 5.295059 47 H 4.008992 4.733382 5.660670 5.994463 5.439580 48 H 2.668672 3.179043 3.942079 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928648 4.897661 0.000000 35 H 2.794233 7.125438 4.732063 3.525413 0.000000 36 H 7.802124 8.839838 8.525044 5.301011 5.200430 37 H 9.088650 8.481714 9.249775 5.693081 6.803284 38 H 11.008784 9.237528 10.896749 7.073189 8.938341 39 H 9.476058 7.437574 9.508728 5.044918 8.090182 40 H 7.150032 6.496099 7.571646 2.796115 5.628843 41 H 3.371672 5.128918 4.093399 3.183356 4.515382 42 H 3.388312 7.799572 4.631030 6.936517 6.026701 43 H 2.134222 7.888149 3.953947 6.557564 4.531529 44 H 2.794354 5.163903 2.704165 3.625317 2.586073 45 H 4.097226 4.597397 3.802840 2.518762 3.093424 46 H 4.291467 7.307739 6.166826 2.638702 3.062679 47 H 4.444622 8.538647 6.761850 3.911810 2.516202 48 H 3.115902 7.775869 5.644763 3.736522 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872410 10.181841 7.468405 5.552259 42 H 11.069562 12.229786 13.941317 11.687606 9.578412 43 H 9.649589 11.089922 13.089012 11.590445 9.267717 44 H 5.959301 7.005680 8.971313 8.263990 6.072753 45 H 4.826628 5.466970 7.273216 6.602163 4.538030 46 H 5.805935 6.864297 8.441838 6.355383 4.010019 47 H 5.389050 6.971810 8.869953 7.526404 5.130868 48 H 6.710905 8.106940 9.920520 8.073301 5.681897 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957379 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486301 6.131789 4.755636 4.373538 47 H 4.898588 6.915767 6.024327 4.920831 4.846718 48 H 3.518228 5.189463 4.628739 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459145222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000005 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2554 452. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2499 517. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000053 -0.000003706 -0.000001721 2 9 -0.000001113 -0.000001502 -0.000000374 3 9 0.000001542 0.000003786 0.000001319 4 8 0.000000605 0.000001158 0.000000266 5 7 -0.000002545 0.000000867 0.000001228 6 7 -0.000002584 0.000001722 0.000001591 7 7 -0.000003429 0.000002687 0.000002351 8 7 0.000000754 -0.000001149 -0.000000690 9 7 0.000001159 0.000001281 0.000000202 10 6 -0.000003235 0.000002850 0.000002350 11 6 -0.000002960 0.000001553 0.000001793 12 6 -0.000001624 -0.000000293 0.000000349 13 6 -0.000000041 -0.000000027 0.000000099 14 6 0.000000727 -0.000001320 -0.000000901 15 6 0.000002396 -0.000001036 -0.000001237 16 6 0.000000519 -0.000001947 -0.000000970 17 6 0.000000060 -0.000003314 -0.000001584 18 6 0.000000423 -0.000001908 -0.000001255 19 6 0.000001247 0.000000607 0.000000180 20 6 0.000000557 -0.000001248 -0.000000734 21 6 -0.000000042 -0.000001918 -0.000000963 22 6 0.000000041 -0.000001230 -0.000000602 23 6 0.000000798 0.000000094 -0.000000289 24 6 0.000001501 0.000000737 -0.000000274 25 6 0.000001284 0.000000110 -0.000000407 26 6 0.000000170 0.000000550 0.000000305 27 6 0.000000841 0.000001969 0.000000631 28 6 0.000000953 0.000002478 0.000000793 29 6 0.000000376 0.000001629 0.000000714 30 6 -0.000000255 0.000000293 0.000000138 31 6 -0.000000419 -0.000000186 -0.000000017 32 1 -0.000003499 0.000003587 0.000002799 33 1 -0.000003074 0.000001128 0.000001498 34 1 0.000000606 0.000000716 0.000000163 35 1 0.000000232 -0.000002111 -0.000001054 36 1 -0.000000169 -0.000004200 -0.000001936 37 1 -0.000000632 -0.000002993 -0.000001213 38 1 -0.000000320 -0.000001842 -0.000000741 39 1 0.000002084 0.000001776 0.000000207 40 1 0.000001765 0.000000612 -0.000000254 41 1 0.000001255 0.000002605 0.000000862 42 1 0.000000522 0.000002088 0.000000840 43 1 -0.000000703 -0.000000393 0.000000054 44 1 -0.000002263 -0.000001079 0.000000218 45 1 -0.000001872 -0.000000766 0.000000242 46 1 0.000002892 -0.000000162 -0.000001005 47 1 0.000002935 -0.000001931 -0.000001849 48 1 0.000002586 -0.000000621 -0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004200 RMS 0.000001581 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 0.000000044 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 38 73 77 92 DE= -4.37D-11 DEPred=-7.51D-12 R= 5.81D+00 Trust test= 5.81D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00020 0.00170 0.00247 0.00388 0.00550 Eigenvalues --- 0.00706 0.00916 0.00978 0.01343 0.01585 Eigenvalues --- 0.01685 0.01824 0.01920 0.02082 0.02100 Eigenvalues --- 0.02124 0.02152 0.02160 0.02192 0.02201 Eigenvalues --- 0.02204 0.02213 0.02220 0.02232 0.02240 Eigenvalues --- 0.02254 0.02270 0.02289 0.02297 0.02404 Eigenvalues --- 0.02475 0.02609 0.03294 0.03955 0.04615 Eigenvalues --- 0.04910 0.05063 0.05303 0.05551 0.05663 Eigenvalues --- 0.05855 0.05981 0.06585 0.06864 0.07541 Eigenvalues --- 0.07959 0.08173 0.08475 0.09548 0.12199 Eigenvalues --- 0.14477 0.15218 0.15659 0.15803 0.15935 Eigenvalues --- 0.15958 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16025 0.16028 0.16175 0.16793 0.17292 Eigenvalues --- 0.18901 0.19496 0.21414 0.21809 0.21986 Eigenvalues --- 0.22576 0.22878 0.22976 0.23502 0.23942 Eigenvalues --- 0.24370 0.24463 0.24632 0.24911 0.24938 Eigenvalues --- 0.25124 0.25464 0.25877 0.26120 0.26631 Eigenvalues --- 0.28710 0.29345 0.29506 0.30169 0.30810 Eigenvalues --- 0.32643 0.33307 0.33910 0.34549 0.34577 Eigenvalues --- 0.34686 0.34725 0.35058 0.35352 0.35400 Eigenvalues --- 0.35467 0.35509 0.35556 0.35564 0.35607 Eigenvalues --- 0.35631 0.35802 0.36056 0.36208 0.36354 Eigenvalues --- 0.38312 0.38856 0.40931 0.42485 0.42759 Eigenvalues --- 0.43683 0.44249 0.45777 0.45842 0.46349 Eigenvalues --- 0.46649 0.46952 0.47416 0.47719 0.48015 Eigenvalues --- 0.48074 0.49588 0.49821 0.51280 0.52489 Eigenvalues --- 0.53232 0.53550 0.54248 0.56181 0.59907 Eigenvalues --- 0.65225 0.65997 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.33472765D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76277 0.23723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 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0.00000 3.13985 D97 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02514 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 -0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.180666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962873 7.941672 6.658593 2 9 0 -2.021698 10.798222 2.891784 3 9 0 2.340155 9.548758 -0.065742 4 8 0 1.107779 8.410810 4.429557 5 7 0 1.137125 11.162253 5.060788 6 7 0 2.176247 10.890416 5.875296 7 7 0 2.718761 12.534272 4.423067 8 7 0 -0.480995 7.355513 6.489420 9 7 0 3.709329 4.232333 12.048016 10 6 0 3.097580 11.737410 5.457422 11 6 0 1.479990 12.138109 4.199632 12 6 0 -0.086317 10.389865 5.134537 13 6 0 -0.045581 9.171309 4.177167 14 6 0 -1.328654 8.303233 4.362003 15 6 0 -1.298323 7.074212 3.443595 16 6 0 -1.460456 7.856826 5.794843 17 6 0 -2.194792 7.253660 8.031962 18 6 0 -0.875201 7.013572 7.768236 19 6 0 2.936694 4.705273 11.327132 20 6 0 0.108124 6.427774 8.697543 21 6 0 -0.141865 6.379974 10.075015 22 6 0 0.780142 5.813319 10.940732 23 6 0 1.975531 5.291978 10.432134 24 6 0 2.241572 5.342712 9.059770 25 6 0 1.310156 5.908440 8.201740 26 6 0 0.055294 9.666601 2.739412 27 6 0 1.169646 9.361771 1.958930 28 6 0 1.256983 9.855264 0.666160 29 6 0 0.273912 10.652386 0.102189 30 6 0 -0.842611 10.962901 0.872028 31 6 0 -0.929583 10.468180 2.162359 32 1 0 4.074029 11.786685 5.917629 33 1 0 0.802441 12.521186 3.448695 34 1 0 0.991277 7.991008 5.300420 35 1 0 -2.195760 8.921222 4.114655 36 1 0 -2.751487 7.047841 8.934000 37 1 0 -1.055122 6.803932 10.478665 38 1 0 0.585979 5.779352 12.006705 39 1 0 3.170533 4.938133 8.674148 40 1 0 1.505548 5.945716 7.136341 41 1 0 1.963372 8.748349 2.365251 42 1 0 0.385675 11.017532 -0.911557 43 1 0 -1.644745 11.582286 0.488377 44 1 0 -0.932470 11.037362 4.898129 45 1 0 -0.174723 10.048374 6.167507 46 1 0 -0.407991 6.477760 3.652723 47 1 0 -2.184020 6.456662 3.607624 48 1 0 -1.277968 7.380592 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664644 4.225886 4.798062 0.000000 5 N 5.452990 3.849059 5.507446 2.823075 0.000000 6 N 5.976554 5.150979 6.092852 3.062716 1.347996 7 N 7.640061 5.275476 5.404262 4.426991 2.188767 8 N 2.555762 5.212389 7.465881 2.807293 4.376137 9 N 9.344696 12.640893 13.299705 9.070206 10.171597 10 C 7.251174 5.802721 5.989093 4.010247 2.081227 11 C 6.587534 3.970841 5.063402 3.752888 1.345897 12 C 4.073202 2.990384 5.799839 2.416510 1.448734 13 C 4.022446 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722824 3.833538 5.628264 2.923687 5.025813 16 C 1.735085 4.170678 7.187054 2.960867 4.267564 17 C 1.717396 6.246224 9.560650 5.022280 5.933519 18 C 2.539891 6.278361 8.839508 4.126894 5.347081 19 C 8.189897 11.526698 12.394063 8.040676 9.175952 20 C 3.985000 7.572569 9.566487 4.811179 6.058063 21 C 4.697757 8.640225 10.910388 6.128384 7.046167 22 C 6.072623 9.873456 11.727303 7.017813 7.956901 23 C 6.756354 10.156449 11.333955 6.819900 8.000901 24 C 6.293369 9.272655 10.048658 5.669002 7.146938 25 C 4.977359 7.950274 9.091979 4.531244 6.123567 26 C 5.238768 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648047 3.586686 28 C 7.574844 4.073366 1.342717 4.033840 4.586430 29 C 7.798153 3.615651 2.348522 4.944301 5.058933 30 C 6.863503 2.344520 3.606829 4.793037 4.637327 31 C 5.543792 1.354142 4.062138 3.677473 3.626831 32 H 8.053021 6.876822 6.619318 4.733871 3.122419 33 H 6.741883 3.354775 4.852954 4.236805 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183628 35 H 2.831890 2.246963 6.200327 3.357538 4.126198 36 H 2.453792 7.148869 10.638363 6.086183 6.859406 37 H 4.418926 8.628406 11.412559 6.622077 7.290699 38 H 6.772907 10.727107 12.768302 8.038036 8.804837 39 H 7.120560 9.733224 9.916303 5.859265 7.478689 40 H 4.917201 7.348779 8.096203 3.682606 5.626359 41 H 6.584178 4.512205 2.586957 2.259941 3.711541 42 H 8.830678 4.506544 2.587024 5.986981 6.021173 43 H 7.284442 2.556015 4.507962 5.759128 5.368628 44 H 4.099398 2.295436 6.129114 3.358713 2.079730 45 H 3.528900 3.834573 6.740002 2.710516 2.046093 46 H 4.207816 4.674341 5.550704 2.576376 5.129766 47 H 3.481419 4.403171 6.597184 3.915381 5.940056 48 H 4.618348 3.532676 4.883506 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464708 6.428671 0.000000 9 N 9.207762 11.315621 7.629617 0.000000 10 C 1.319421 1.359553 5.750847 10.006815 0.000000 11 C 2.202126 1.319630 5.653478 11.360826 2.087867 12 C 2.432790 3.601824 3.346457 10.005914 3.472366 13 C 3.282604 4.360227 2.972072 10.022130 4.254808 14 C 4.611713 5.855510 2.478428 10.051284 5.708332 15 C 5.705192 6.848984 3.166103 10.353208 6.717505 16 C 4.736533 6.420758 1.301190 8.886270 5.995704 17 C 6.081380 8.065482 2.308009 7.753435 7.398748 18 C 5.284361 7.388156 1.381192 6.860739 6.590712 19 C 8.279902 10.440634 6.489054 1.157718 9.161349 20 C 5.670748 7.897842 2.466489 5.386493 6.901266 21 C 6.584479 8.831935 3.731376 4.830817 7.779349 22 C 7.306481 9.560827 4.876782 3.507953 8.398337 23 C 7.221327 9.439921 5.083079 2.596146 8.218902 24 C 6.397043 8.570022 4.250934 3.509539 7.389305 25 C 5.566196 7.756558 2.869544 4.833136 6.686035 26 C 3.978685 4.260551 4.437488 11.381272 4.575077 27 C 4.322953 4.305403 5.222550 11.599603 4.647584 28 C 5.389961 4.840271 6.571125 12.929733 5.466851 29 C 6.083116 5.309310 7.227447 13.990067 6.150520 30 C 5.843924 5.269009 6.685739 13.817504 6.095146 31 C 4.859049 4.763397 5.349148 12.575035 5.355971 32 H 2.099207 2.151594 6.380476 9.735650 1.080589 33 H 3.230348 2.149850 6.130041 12.292412 3.149119 34 H 3.184525 4.939150 1.996287 8.188131 4.300777 35 H 5.108035 6.107518 3.321351 10.945044 6.144378 36 H 6.957270 8.965102 3.350487 7.704954 8.263790 37 H 6.952129 9.151462 4.067915 5.637019 8.172944 38 H 8.139171 10.377345 5.836364 3.485727 9.203244 39 H 6.652206 8.716486 4.893917 3.488759 7.522155 40 H 5.146856 7.227920 2.520395 5.649503 6.236751 41 H 4.117546 4.374750 4.992364 10.825836 4.447745 42 H 7.020233 6.016810 8.302769 15.001205 6.959636 43 H 6.640599 5.952164 7.431853 14.707589 6.870598 44 H 3.261989 3.974659 4.036341 10.907594 4.128459 45 H 2.514256 4.194641 2.729273 9.137427 3.750337 46 H 5.575809 6.859399 2.970292 9.616404 6.573422 47 H 6.619096 7.851086 3.465974 10.531830 7.694371 48 H 6.029977 6.829786 4.171016 11.311898 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550550 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214473 4.761987 4.812060 3.914128 4.678564 18 C 6.674034 4.354085 4.270816 3.670322 4.345713 19 C 10.400494 8.933163 8.942116 8.924771 9.257289 20 C 7.397374 5.332072 5.290029 4.937468 5.477220 21 C 8.384905 6.363225 6.525750 6.143769 6.767206 22 C 9.270123 7.443616 7.596296 7.343458 7.881429 23 C 9.271416 7.635719 7.632740 7.538687 7.920490 24 C 8.389182 6.804431 6.612793 6.601532 6.860785 25 C 7.406381 5.607231 5.355513 5.238505 5.550057 26 C 3.204739 2.505950 1.524018 2.531182 3.008094 27 C 3.581217 3.566356 2.536460 3.624467 3.678047 28 C 4.212664 4.696450 3.806789 4.770070 4.688068 29 C 4.522283 5.052050 4.347541 5.121792 5.142008 30 C 4.224754 4.366845 3.843046 4.414747 4.684285 31 C 3.570040 3.090481 2.553974 3.112022 3.646443 32 H 3.131142 4.457894 5.180791 6.613879 7.562434 33 H 1.081539 2.859105 3.531500 4.813193 5.838044 34 H 4.318451 2.635003 1.931290 2.521942 3.087164 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138210 5.719106 5.870136 4.950113 5.679518 37 H 8.620121 6.508241 6.806799 6.303672 7.044459 38 H 10.108582 8.302741 8.556045 8.275099 8.863075 39 H 8.644008 7.270303 6.963189 7.082456 7.203624 40 H 6.853513 5.127545 4.644046 4.613843 4.771957 41 H 3.884467 3.816378 2.738217 3.875898 3.821546 42 H 5.345790 6.096884 5.430437 6.173879 6.111708 43 H 4.883270 5.043547 4.687996 5.084985 5.401486 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991922 4.195689 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240167 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774321 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761376 10.327932 6.781749 27 C 4.888407 7.255707 6.591166 10.609837 7.425906 28 C 6.138535 8.540382 7.941089 11.958267 8.807422 29 C 6.574914 8.973692 8.563276 12.979133 9.578880 30 C 5.853507 8.176277 7.947071 12.757361 9.094502 31 C 4.505101 6.810736 6.585068 11.495749 7.753086 32 H 6.788917 8.019778 7.120550 8.983465 7.223175 33 H 5.690463 7.598459 7.197689 11.301031 8.072308 34 H 2.504686 4.260990 3.244878 7.134560 3.842409 35 H 2.120529 4.257471 4.328008 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817787 2.736322 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405573 40 H 3.774803 4.025589 2.684693 4.598869 2.150006 41 H 4.927425 7.185822 6.345013 9.879733 6.994637 42 H 7.640292 10.040522 9.641592 14.004921 10.652592 43 H 6.486262 8.714656 8.629118 13.629435 9.850480 44 H 3.346442 5.072550 4.942841 9.818241 6.063554 45 H 2.568047 3.920115 3.501860 8.053035 4.426040 46 H 2.756480 4.792954 4.176461 8.557172 5.071399 47 H 2.695911 4.495563 4.397027 9.427613 5.582297 48 H 3.437557 5.712119 5.400467 10.232194 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040637 9.090370 9.055530 7.963841 6.747998 27 C 8.745399 9.665195 9.434398 8.229447 7.135679 28 C 10.127238 11.051313 10.803432 9.580461 8.506775 29 C 10.857423 11.880524 11.761686 10.597292 9.443599 30 C 10.304815 11.424987 11.467211 10.398934 9.160058 31 C 8.941143 10.082198 10.179486 9.159745 7.891881 32 H 8.018113 8.471267 8.183256 7.399712 6.885487 33 H 9.083738 10.056172 10.119586 9.224194 8.159511 34 H 5.164900 6.049795 5.881157 4.765440 3.585587 35 H 6.797228 8.069100 8.395334 7.546511 6.170297 36 H 2.925420 4.245399 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140750 8.776176 7.516139 6.523526 42 H 11.936917 12.950529 12.805817 11.622190 10.488550 43 H 11.010282 12.182478 12.310674 11.291790 10.020975 44 H 7.008313 8.169254 8.490649 7.734523 6.499927 45 H 5.359743 6.452219 6.740471 6.028841 4.845825 46 H 6.428547 7.414056 7.283384 6.127372 4.895888 47 H 6.782582 7.935655 8.076652 7.110039 5.797907 48 H 7.827486 8.928386 8.918397 7.807361 6.525337 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544913 5.476034 6.264508 7.038954 7.092959 33 H 3.034793 3.512284 3.880238 3.869219 3.431277 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287581 8.329535 9.607634 10.007331 9.163345 37 H 8.326099 9.169406 10.532887 11.146667 10.470418 38 H 10.063551 10.683266 12.069435 12.867065 12.364913 39 H 8.202696 8.286511 9.589980 10.701476 10.643131 40 H 5.939799 6.211912 7.563703 8.552718 8.362274 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349250 3.698025 4.806165 5.522570 5.295058 47 H 4.008993 4.733384 5.660671 5.994464 5.439581 48 H 2.668673 3.179045 3.942081 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928638 4.897658 0.000000 35 H 2.794234 7.125437 4.732067 3.525414 0.000000 36 H 7.802126 8.839842 8.525050 5.301014 5.200430 37 H 9.088642 8.481690 9.249757 5.693076 6.803278 38 H 11.008777 9.237499 10.896730 7.073185 8.938337 39 H 9.476063 7.437565 9.508728 5.044922 8.090184 40 H 7.150038 6.496097 7.571651 2.796123 5.628846 41 H 3.371672 5.128913 4.093398 3.183356 4.515383 42 H 3.388312 7.799573 4.631033 6.936517 6.026702 43 H 2.134222 7.888152 3.953952 6.557564 4.531530 44 H 2.794354 5.163904 2.704166 3.625316 2.586074 45 H 4.097226 4.597397 3.802840 2.518760 3.093423 46 H 4.291467 7.307735 6.166828 2.638708 3.062679 47 H 4.444623 8.538644 6.761853 3.911814 2.516202 48 H 3.115902 7.775868 5.644766 3.736527 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291956 4.959199 4.300408 0.000000 40 H 4.750642 4.297057 4.959206 2.480373 0.000000 41 H 8.262572 8.872404 10.181837 7.468411 5.552267 42 H 11.069563 12.229778 13.941311 11.687612 9.578419 43 H 9.649591 11.089913 13.089005 11.590450 9.267724 44 H 5.959308 7.005666 8.971299 8.263991 6.072758 45 H 4.826634 5.466954 7.273201 6.602163 4.538034 46 H 5.805933 6.864303 8.441846 6.355392 4.010025 47 H 5.389044 6.971816 8.869961 7.526410 5.130870 48 H 6.710902 8.106942 9.920525 8.073310 5.681903 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486300 6.131788 4.755637 4.373538 47 H 4.898589 6.915769 6.024328 4.920832 4.846717 48 H 3.518230 5.189464 4.628739 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460033602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000019 -0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3497. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3497. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3612 726. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000010 -0.000003609 -0.000001716 2 9 -0.000001071 -0.000001559 -0.000000386 3 9 0.000001569 0.000003780 0.000001287 4 8 0.000000602 0.000001074 0.000000322 5 7 -0.000002356 0.000000949 0.000001135 6 7 -0.000002602 0.000001719 0.000001627 7 7 -0.000003602 0.000002674 0.000002434 8 7 0.000000607 -0.000001249 -0.000000738 9 7 0.000001169 0.000001273 0.000000190 10 6 -0.000003150 0.000002778 0.000002383 11 6 -0.000003065 0.000001553 0.000001669 12 6 -0.000001745 -0.000000306 0.000000449 13 6 -0.000000020 0.000000028 0.000000047 14 6 0.000000712 -0.000001356 -0.000000877 15 6 0.000002427 -0.000000941 -0.000001221 16 6 0.000000598 -0.000001886 -0.000001026 17 6 0.000000033 -0.000003355 -0.000001570 18 6 0.000000463 -0.000001903 -0.000001169 19 6 0.000001018 0.000000755 -0.000000002 20 6 0.000000546 -0.000001278 -0.000000755 21 6 -0.000000024 -0.000001979 -0.000000841 22 6 0.000000142 -0.000001352 -0.000000686 23 6 0.000000880 0.000000054 -0.000000296 24 6 0.000001498 0.000000762 -0.000000036 25 6 0.000001374 0.000000092 -0.000000389 26 6 0.000000102 0.000000598 0.000000281 27 6 0.000000887 0.000001935 0.000000596 28 6 0.000000919 0.000002465 0.000000844 29 6 0.000000393 0.000001659 0.000000667 30 6 -0.000000231 0.000000280 0.000000200 31 6 -0.000000427 -0.000000165 -0.000000004 32 1 -0.000003474 0.000003607 0.000002820 33 1 -0.000003039 0.000001081 0.000001491 34 1 0.000000584 0.000000709 0.000000141 35 1 0.000000224 -0.000002086 -0.000001090 36 1 -0.000000160 -0.000004192 -0.000001919 37 1 -0.000000659 -0.000003005 -0.000001203 38 1 -0.000000360 -0.000001859 -0.000000763 39 1 0.000002075 0.000001835 0.000000185 40 1 0.000001805 0.000000662 -0.000000272 41 1 0.000001234 0.000002619 0.000000849 42 1 0.000000503 0.000002078 0.000000836 43 1 -0.000000714 -0.000000402 0.000000048 44 1 -0.000002256 -0.000001090 0.000000192 45 1 -0.000001864 -0.000000720 0.000000268 46 1 0.000002907 -0.000000172 -0.000001000 47 1 0.000002943 -0.000001918 -0.000001851 48 1 0.000002595 -0.000000636 -0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004192 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000032 Search for a local minimum. Step number 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 38 73 77 93 DE= 1.82D-12 DEPred=-3.18D-12 R=-5.72D-01 Trust test=-5.72D-01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00016 0.00146 0.00206 0.00409 0.00425 Eigenvalues --- 0.00720 0.00823 0.00959 0.01327 0.01593 Eigenvalues --- 0.01690 0.01825 0.01916 0.02083 0.02102 Eigenvalues --- 0.02134 0.02152 0.02161 0.02189 0.02199 Eigenvalues --- 0.02204 0.02213 0.02219 0.02233 0.02239 Eigenvalues --- 0.02255 0.02272 0.02286 0.02302 0.02406 Eigenvalues --- 0.02475 0.02626 0.03324 0.03859 0.04571 Eigenvalues --- 0.04966 0.05147 0.05279 0.05550 0.05664 Eigenvalues --- 0.05830 0.06113 0.06577 0.06774 0.07459 Eigenvalues --- 0.07860 0.08264 0.08624 0.09322 0.12188 Eigenvalues --- 0.14991 0.15019 0.15756 0.15772 0.15945 Eigenvalues --- 0.15958 0.16000 0.16004 0.16004 0.16007 Eigenvalues --- 0.16024 0.16042 0.16192 0.16796 0.17554 Eigenvalues --- 0.18930 0.19468 0.21224 0.21820 0.22024 Eigenvalues --- 0.22791 0.22902 0.23140 0.23497 0.23958 Eigenvalues --- 0.24391 0.24496 0.24623 0.24899 0.24951 Eigenvalues --- 0.25135 0.25405 0.25924 0.26423 0.26505 Eigenvalues --- 0.28972 0.29413 0.29893 0.30300 0.31085 Eigenvalues --- 0.32756 0.33394 0.34372 0.34565 0.34638 Eigenvalues --- 0.34714 0.34834 0.35072 0.35383 0.35454 Eigenvalues --- 0.35472 0.35519 0.35538 0.35572 0.35606 Eigenvalues --- 0.35675 0.35804 0.36089 0.36383 0.36975 Eigenvalues --- 0.38208 0.39111 0.40659 0.42418 0.42613 Eigenvalues --- 0.43360 0.44216 0.45827 0.46003 0.46368 Eigenvalues --- 0.46503 0.46920 0.47298 0.47687 0.47967 Eigenvalues --- 0.48131 0.49719 0.50343 0.51849 0.52248 Eigenvalues --- 0.52913 0.53493 0.54286 0.56090 0.60121 Eigenvalues --- 0.65192 0.67228 1.30113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.80983094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.00440 -0.00440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 -0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 0.00000 0.00000 1.90594 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 -0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 -0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 -0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 -0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 -0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 -0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 -0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 -0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 -0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 -0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 0.00000 0.00000 2.06895 A73 2.07351 -0.00000 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D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 -0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.727363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962856 7.941731 6.658618 2 9 0 -2.021697 10.798217 2.891772 3 9 0 2.340155 9.548728 -0.065744 4 8 0 1.107786 8.410830 4.429571 5 7 0 1.137118 11.162277 5.060778 6 7 0 2.176239 10.890453 5.875291 7 7 0 2.718749 12.534299 4.423048 8 7 0 -0.480993 7.355517 6.489427 9 7 0 3.709310 4.232260 12.047995 10 6 0 3.097569 11.737447 5.457411 11 6 0 1.479980 12.138127 4.199614 12 6 0 -0.086320 10.389885 5.134531 13 6 0 -0.045577 9.171321 4.177172 14 6 0 -1.328647 8.303241 4.362011 15 6 0 -1.298308 7.074212 3.443615 16 6 0 -1.460449 7.856847 5.794856 17 6 0 -2.194779 7.253709 8.031984 18 6 0 -0.875195 7.013591 7.768247 19 6 0 2.936680 4.705217 11.327117 20 6 0 0.108125 6.427774 8.697549 21 6 0 -0.141880 6.379928 10.075016 22 6 0 0.780122 5.813255 10.940727 23 6 0 1.975523 5.291942 10.432128 24 6 0 2.241581 5.342722 9.059768 25 6 0 1.310169 5.908468 8.201745 26 6 0 0.055297 9.666600 2.739412 27 6 0 1.169649 9.361764 1.958932 28 6 0 1.256983 9.855240 0.666156 29 6 0 0.273909 10.652353 0.102176 30 6 0 -0.842614 10.962874 0.872013 31 6 0 -0.929582 10.468169 2.162351 32 1 0 4.074017 11.786731 5.917621 33 1 0 0.802431 12.521194 3.448672 34 1 0 0.991280 7.991024 5.300431 35 1 0 -2.195755 8.921223 4.114656 36 1 0 -2.751471 7.047909 8.934028 37 1 0 -1.055147 6.803861 10.478670 38 1 0 0.585945 5.779250 12.006696 39 1 0 3.170550 4.938166 8.674145 40 1 0 1.505574 5.945779 7.136350 41 1 0 1.963377 8.748348 2.365260 42 1 0 0.385670 11.017486 -0.911575 43 1 0 -1.644750 11.582252 0.488356 44 1 0 -0.932476 11.037376 4.898117 45 1 0 -0.174728 10.048401 6.167504 46 1 0 -0.407971 6.477769 3.652747 47 1 0 -2.183999 6.456657 3.607650 48 1 0 -1.277955 7.380583 2.395346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820210 0.000000 3 F 8.713290 5.416076 0.000000 4 O 4.664636 4.225886 4.798062 0.000000 5 N 5.452962 3.849057 5.507456 2.823074 0.000000 6 N 5.976526 5.150977 6.092864 3.062716 1.347996 7 N 7.640032 5.275473 5.404279 4.426990 2.188767 8 N 2.555761 5.212397 7.465877 2.807296 4.376156 9 N 9.344697 12.640913 13.299703 9.070213 10.171653 10 C 7.251146 5.802719 5.989108 4.010246 2.081228 11 C 6.587506 3.970838 5.063415 3.752886 1.345898 12 C 4.073175 2.990383 5.799844 2.416509 1.448734 13 C 4.022435 2.864279 4.882263 1.404386 2.478595 14 C 2.841783 2.977722 5.883567 2.439743 3.839578 15 C 3.722842 3.833541 5.628254 2.923687 5.025812 16 C 1.735085 4.170678 7.187049 2.960867 4.267562 17 C 1.717396 6.246221 9.560645 5.022275 5.933507 18 C 2.539891 6.278366 8.839504 4.126894 5.347091 19 C 8.189898 11.526717 12.394060 8.040682 9.176004 20 C 3.985000 7.572580 9.566484 4.811182 6.058089 21 C 4.697756 8.640254 10.910399 6.128399 7.046224 22 C 6.072623 9.873485 11.727313 7.017828 7.956964 23 C 6.756356 10.156466 11.333953 6.819906 8.000947 24 C 6.293372 9.272656 10.048641 5.668995 7.146956 25 C 4.977363 7.950270 9.091960 4.531233 6.123571 26 C 5.238760 2.370164 3.619858 2.354003 2.965826 27 C 6.417253 3.621917 2.346136 2.648048 3.586691 28 C 7.574838 4.073367 1.342717 4.033841 4.586438 29 C 7.798144 3.615651 2.348522 4.944302 5.058941 30 C 6.863493 2.344520 3.606829 4.793038 4.637333 31 C 5.543782 1.354143 4.062137 3.677473 3.626833 32 H 8.052993 6.876820 6.619335 4.733870 3.122419 33 H 6.741856 3.354770 4.852965 4.236802 2.134843 34 H 4.181183 4.770744 5.748195 0.973760 3.183638 35 H 2.831889 2.246964 6.200321 3.357538 4.126198 36 H 2.453791 7.148863 10.638357 6.086177 6.859388 37 H 4.418924 8.628448 11.412582 6.622101 7.290772 38 H 6.772906 10.727146 12.768321 8.038057 8.804916 39 H 7.120564 9.733215 9.916274 5.859249 7.478692 40 H 4.917206 7.348758 8.096167 3.682576 5.626332 41 H 6.584173 4.512205 2.586957 2.259942 3.711547 42 H 8.830669 4.506544 2.587023 5.986981 6.021182 43 H 7.284431 2.556015 4.507962 5.759128 5.368633 44 H 4.099369 2.295434 6.129120 3.358713 2.079730 45 H 3.528868 3.834572 6.740007 2.710515 2.046094 46 H 4.207836 4.674342 5.550690 2.576374 5.129763 47 H 3.481447 4.403177 6.597173 3.915380 5.940056 48 H 4.618362 3.532679 4.883497 3.300188 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464730 6.428690 0.000000 9 N 9.207829 11.315692 7.629617 0.000000 10 C 1.319421 1.359553 5.750867 10.006891 0.000000 11 C 2.202126 1.319630 5.653496 11.360886 2.087867 12 C 2.432790 3.601823 3.346475 10.005955 3.472366 13 C 3.282604 4.360227 2.972079 10.022144 4.254808 14 C 4.611714 5.855509 2.478426 10.051281 5.708333 15 C 5.705192 6.848984 3.166087 10.353178 6.717505 16 C 4.736532 6.420756 1.301190 8.886270 5.995703 17 C 6.081367 8.065470 2.308009 7.753436 7.398735 18 C 5.284373 7.388167 1.381192 6.860739 6.590724 19 C 8.279965 10.440698 6.489054 1.157718 9.161419 20 C 5.670779 7.897870 2.466489 5.386493 6.901297 21 C 6.584542 8.831999 3.731383 4.830817 7.779416 22 C 7.306553 9.560902 4.876787 3.507953 8.398414 23 C 7.221383 9.439976 5.083080 2.596146 8.218961 24 C 6.397068 8.570043 4.250930 3.509538 7.389330 25 C 5.566205 7.756563 2.869537 4.833135 6.686042 26 C 3.978686 4.260552 4.437491 11.381282 4.575079 27 C 4.322959 4.305410 5.222550 11.599607 4.647591 28 C 5.389970 4.840284 6.571124 12.929736 5.466863 29 C 6.083125 5.309322 7.227446 13.990074 6.150531 30 C 5.843929 5.269016 6.685742 13.817517 6.095152 31 C 4.859051 4.763398 5.349152 12.575049 5.355972 32 H 2.099206 2.151594 6.380497 9.735735 1.080589 33 H 3.230347 2.149850 6.130056 12.292466 3.149119 34 H 3.184537 4.939159 1.996288 8.188139 4.300789 35 H 5.108036 6.107518 3.321353 10.945047 6.144379 36 H 6.957251 8.965083 3.350487 7.704958 8.263770 37 H 6.952207 9.151544 4.067927 5.637018 8.173026 38 H 8.139260 10.377439 5.836371 3.485727 9.203342 39 H 6.652215 8.716489 4.893909 3.488758 7.522163 40 H 5.146830 7.227890 2.520380 5.649501 6.236723 41 H 4.117553 4.374758 4.992362 10.825835 4.447753 42 H 7.020243 6.016825 8.302768 15.001211 6.959649 43 H 6.640604 5.952170 7.431856 14.707604 6.870603 44 H 3.261988 3.974659 4.036358 10.907637 4.128459 45 H 2.514257 4.194642 2.729296 9.137474 3.750338 46 H 5.575807 6.859395 2.970274 9.616367 6.573419 47 H 6.619095 7.851086 3.465952 10.531784 7.694370 48 H 6.029980 6.829788 4.171004 11.311869 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825260 3.914307 2.550550 1.534563 0.000000 16 C 5.433256 2.956440 2.519246 1.506546 2.483373 17 C 7.214461 4.761977 4.812055 3.914128 4.678569 18 C 6.674044 4.354095 4.270818 3.670321 4.345704 19 C 10.400549 8.933202 8.942128 8.924768 9.257260 20 C 7.397400 5.332094 5.290036 4.937467 5.477204 21 C 8.384964 6.363272 6.525773 6.143775 6.767188 22 C 9.270189 7.443666 7.596319 7.343462 7.881407 23 C 9.271463 7.635754 7.632752 7.538685 7.920465 24 C 8.389199 6.804444 6.612791 6.601524 6.860761 25 C 7.406385 5.607234 5.355506 5.238496 5.550037 26 C 3.204740 2.505952 1.524018 2.531181 3.008093 27 C 3.581223 3.566360 2.536461 3.624465 3.678041 28 C 4.212675 4.696455 3.806789 4.770066 4.688060 29 C 4.522293 5.052054 4.347542 5.121787 5.142000 30 C 4.224760 4.366848 3.843047 4.414744 4.684281 31 C 3.570041 3.090482 2.553975 3.112021 3.646443 32 H 3.131142 4.457894 5.180791 6.613880 7.562434 33 H 1.081540 2.859104 3.531498 4.813191 5.838042 34 H 4.318459 2.635010 1.931291 2.521938 3.087154 35 H 4.885357 2.765290 2.165576 1.093144 2.160361 36 H 8.138192 5.719091 5.870129 4.950113 5.679525 37 H 8.620197 6.508303 6.806832 6.303685 7.044445 38 H 10.108666 8.302803 8.556075 8.275107 8.863052 39 H 8.644009 7.270303 6.963178 7.082443 7.203598 40 H 6.853484 5.127522 4.644020 4.613826 4.771939 41 H 3.884473 3.816381 2.738217 3.875895 3.821540 42 H 5.345803 6.096889 5.430437 6.173874 6.111699 43 H 4.883276 5.043550 4.687996 5.084982 5.401482 44 H 2.742172 1.091383 2.188267 2.814224 4.237461 45 H 3.313246 1.091540 2.178846 2.763497 4.186622 46 H 5.991918 4.195688 2.767955 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787557 4.240168 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715897 3.025206 2.502092 3.721551 1.400788 22 C 5.972974 4.402923 3.774322 2.455155 2.420963 23 C 6.315769 5.196214 4.264614 1.438428 2.790350 24 C 5.539450 4.938572 3.764853 2.455697 2.420780 25 C 4.155192 3.758078 2.486973 3.723077 1.400146 26 C 3.861144 6.236682 5.761377 10.327941 6.781754 27 C 4.888404 7.255703 6.591164 10.609840 7.425906 28 C 6.138532 8.540377 7.941087 11.958270 8.807422 29 C 6.574910 8.973686 8.563275 12.979140 9.578882 30 C 5.853504 8.176273 7.947072 12.757372 9.094507 31 C 4.505099 6.810732 6.585070 11.495762 7.753093 32 H 6.788916 8.019765 7.120561 8.983542 7.223207 33 H 5.690460 7.598448 7.197697 11.301080 8.072331 34 H 2.504682 4.260983 3.244876 7.134568 3.842411 35 H 2.120529 4.257472 4.328010 9.804907 5.703338 36 H 3.489344 1.079789 2.209215 6.600769 2.935606 37 H 4.817796 2.736311 2.724474 4.588993 2.160332 38 H 6.862296 5.069989 4.650051 2.672326 3.405782 39 H 6.185076 5.878849 4.636389 2.673430 3.405574 40 H 3.774795 4.025599 2.684693 4.598869 2.150006 41 H 4.927422 7.185817 6.345010 9.879733 6.994635 42 H 7.640288 10.040516 9.641591 14.004927 10.652593 43 H 6.486259 8.714651 8.629120 13.629449 9.850486 44 H 3.346440 5.072540 4.942851 9.818281 6.063577 45 H 2.568045 3.920101 3.501872 8.053079 4.426067 46 H 2.756483 4.792961 4.176452 8.557137 5.071379 47 H 2.695909 4.495569 4.397012 9.427570 5.582271 48 H 3.437557 5.712123 5.400460 10.232168 6.522793 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040658 9.090391 9.055538 7.963835 6.747988 27 C 8.745414 9.665210 9.434401 8.229435 7.135664 28 C 10.127254 11.051328 10.803434 9.580448 8.506759 29 C 10.857441 11.880543 11.761692 10.597281 9.443584 30 C 10.304838 11.425010 11.467221 10.398928 9.160047 31 C 8.941167 10.082222 10.179498 9.159741 7.891872 32 H 8.018182 8.471349 8.183321 7.399741 6.885496 33 H 9.083793 10.056233 10.119628 9.224207 8.159512 34 H 5.164914 6.049810 5.881164 4.765435 3.585575 35 H 6.797241 8.069112 8.395338 7.546506 6.170291 36 H 2.925410 4.245393 5.260437 5.277693 4.281528 37 H 1.084764 2.136120 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335578 9.140761 8.776175 7.516125 6.523508 42 H 11.936936 12.950547 12.805822 11.622178 10.488534 43 H 11.010307 12.182504 12.310686 11.291786 10.020965 44 H 7.008363 8.169306 8.490686 7.734537 6.499931 45 H 5.359797 6.452275 6.740512 6.028860 4.845833 46 H 6.428524 7.414027 7.283353 6.127343 4.895865 47 H 6.782549 7.935616 8.076614 7.110008 5.797882 48 H 7.827471 8.928367 8.918374 7.807338 6.525318 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544914 5.476042 6.264521 7.038965 7.092966 33 H 3.034792 3.512289 3.880247 3.869230 3.431283 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741190 4.020842 4.968495 5.019566 4.063750 36 H 7.287576 8.329530 9.607628 10.007324 9.163338 37 H 8.326132 9.169433 10.532914 11.146699 10.470454 38 H 10.063580 10.683289 12.069459 12.867093 12.364947 39 H 8.202679 8.286489 9.589955 10.701453 10.643113 40 H 5.939771 6.211880 7.563669 8.552686 8.362245 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983142 4.909244 4.960308 4.027796 45 H 3.456949 4.471118 5.687876 6.111811 5.415216 46 H 3.349245 3.698016 4.806154 5.522560 5.295051 47 H 4.008993 4.733379 5.660664 5.994457 5.439579 48 H 2.668674 3.179041 3.942073 4.286186 3.916999 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978154 4.163943 0.000000 34 H 4.435483 4.928650 4.897664 0.000000 35 H 2.794232 7.125438 4.732065 3.525411 0.000000 36 H 7.802120 8.839821 8.525033 5.301007 5.200430 37 H 9.088679 8.481774 9.249830 5.693098 6.803299 38 H 11.008811 9.237603 10.896809 7.073205 8.938353 39 H 9.476048 7.437575 9.508726 5.044909 8.090175 40 H 7.150012 6.496070 7.571622 2.796091 5.628831 41 H 3.371672 5.128922 4.093402 3.183354 4.515380 42 H 3.388311 7.799587 4.631045 6.936516 6.026696 43 H 2.134222 7.888158 3.953957 6.557564 4.531527 44 H 2.794356 5.163903 2.704165 3.625321 2.586076 45 H 4.097226 4.597398 3.802840 2.518768 3.093423 46 H 4.291463 7.307732 6.166823 2.638694 3.062679 47 H 4.444624 8.538643 6.761852 3.911801 2.516204 48 H 3.115902 7.775871 5.644766 3.736520 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307161 0.000000 38 H 4.710534 2.465335 0.000000 39 H 6.291971 4.959199 4.300408 0.000000 40 H 4.750660 4.297057 4.959206 2.480372 0.000000 41 H 8.262566 8.872426 10.181854 7.468386 5.552232 42 H 11.069557 12.229810 13.941339 11.687588 9.578386 43 H 9.649584 11.089952 13.089041 11.590434 9.267697 44 H 5.959292 7.005730 8.971365 8.263993 6.072737 45 H 4.826615 5.467022 7.273269 6.602170 4.538016 46 H 5.805944 6.864284 8.441816 6.355362 4.010007 47 H 5.389054 6.971784 8.869918 7.526380 5.130855 48 H 6.710907 8.106933 9.920506 8.073284 5.681884 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476716 5.957384 4.500025 0.000000 45 H 4.551779 7.167045 6.063530 1.778650 0.000000 46 H 3.526535 6.486288 6.131782 4.755636 4.373537 47 H 4.898583 6.915761 6.024327 4.920833 4.846716 48 H 3.518227 5.189455 4.628734 4.444700 4.750110 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722631 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9454197870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000079 0.000006 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2261 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000073 -0.000003759 -0.000001820 2 9 -0.000000955 -0.000001584 -0.000000465 3 9 0.000001764 0.000003749 0.000001138 4 8 0.000000750 0.000000896 0.000000288 5 7 -0.000002096 0.000001413 0.000000987 6 7 -0.000002544 0.000001478 0.000001754 7 7 -0.000003551 0.000002645 0.000002287 8 7 0.000000526 -0.000001014 -0.000000567 9 7 0.000001049 0.000001402 0.000000138 10 6 -0.000003324 0.000002838 0.000002401 11 6 -0.000003207 0.000001432 0.000001889 12 6 -0.000001931 -0.000000648 0.000000377 13 6 -0.000000329 0.000000298 -0.000000134 14 6 0.000000852 -0.000001290 -0.000000859 15 6 0.000002409 -0.000000849 -0.000001090 16 6 0.000000774 -0.000002069 -0.000001073 17 6 0.000000133 -0.000003407 -0.000001673 18 6 0.000000476 -0.000002014 -0.000000973 19 6 0.000001461 0.000000447 0.000000305 20 6 0.000000610 -0.000001308 -0.000000780 21 6 -0.000000001 -0.000001867 -0.000001123 22 6 0.000000096 -0.000001291 -0.000000681 23 6 0.000000672 0.000000189 -0.000000411 24 6 0.000001494 0.000000755 -0.000000160 25 6 0.000001077 0.000000095 -0.000000326 26 6 0.000000039 0.000000526 0.000000289 27 6 0.000001031 0.000001856 0.000000562 28 6 0.000000570 0.000002515 0.000001189 29 6 0.000000589 0.000001694 0.000000463 30 6 -0.000000200 0.000000266 0.000000313 31 6 -0.000000637 -0.000000094 0.000000108 32 1 -0.000003440 0.000003627 0.000002792 33 1 -0.000002971 0.000001112 0.000001511 34 1 0.000000590 0.000000714 0.000000193 35 1 0.000000172 -0.000002003 -0.000001074 36 1 -0.000000150 -0.000004159 -0.000001924 37 1 -0.000000646 -0.000002975 -0.000001178 38 1 -0.000000324 -0.000001821 -0.000000695 39 1 0.000002089 0.000001781 0.000000182 40 1 0.000001820 0.000000621 -0.000000280 41 1 0.000001225 0.000002629 0.000000803 42 1 0.000000461 0.000002083 0.000000874 43 1 -0.000000706 -0.000000398 0.000000030 44 1 -0.000002304 -0.000001030 0.000000140 45 1 -0.000001750 -0.000000712 0.000000309 46 1 0.000002902 -0.000000178 -0.000001000 47 1 0.000002896 -0.000001947 -0.000001869 48 1 0.000002609 -0.000000645 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004159 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000073 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 38 73 77 94 DE= 2.82D-11 DEPred=-1.73D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00170 0.00250 0.00371 0.00429 Eigenvalues --- 0.00702 0.00805 0.00938 0.01342 0.01571 Eigenvalues --- 0.01675 0.01822 0.01909 0.02059 0.02102 Eigenvalues --- 0.02126 0.02147 0.02152 0.02163 0.02197 Eigenvalues --- 0.02203 0.02208 0.02213 0.02232 0.02237 Eigenvalues --- 0.02247 0.02272 0.02284 0.02298 0.02397 Eigenvalues --- 0.02459 0.02544 0.03064 0.03802 0.04567 Eigenvalues --- 0.04950 0.05143 0.05294 0.05499 0.05661 Eigenvalues --- 0.05829 0.05997 0.06512 0.06832 0.07214 Eigenvalues --- 0.07761 0.08314 0.08462 0.09432 0.12233 Eigenvalues --- 0.13154 0.15172 0.15635 0.15740 0.15935 Eigenvalues --- 0.15958 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16023 0.16048 0.16127 0.16812 0.17148 Eigenvalues --- 0.18867 0.19370 0.21076 0.21497 0.21873 Eigenvalues --- 0.22180 0.22887 0.22914 0.23379 0.23698 Eigenvalues --- 0.24356 0.24474 0.24607 0.24891 0.24931 Eigenvalues --- 0.25143 0.25480 0.25921 0.26189 0.26576 Eigenvalues --- 0.28699 0.29375 0.29724 0.30324 0.31492 Eigenvalues --- 0.32919 0.33507 0.34302 0.34551 0.34626 Eigenvalues --- 0.34673 0.34710 0.35025 0.35312 0.35410 Eigenvalues --- 0.35462 0.35500 0.35540 0.35557 0.35602 Eigenvalues --- 0.35635 0.35760 0.36115 0.36350 0.36401 Eigenvalues --- 0.38225 0.39021 0.40574 0.42396 0.42619 Eigenvalues --- 0.43460 0.44084 0.45791 0.45838 0.46411 Eigenvalues --- 0.46476 0.46890 0.47189 0.47529 0.47879 Eigenvalues --- 0.47987 0.49567 0.50179 0.50770 0.51511 Eigenvalues --- 0.52972 0.53482 0.54250 0.56114 0.60098 Eigenvalues --- 0.65014 0.67394 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-9.21140245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34331 0.65669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 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2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.483706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941696 6.658605 2 9 0 -2.021699 10.798219 2.891778 3 9 0 2.340158 9.548750 -0.065740 4 8 0 1.107778 8.410813 4.429561 5 7 0 1.137124 11.162257 5.060782 6 7 0 2.176240 10.890432 5.875302 7 7 0 2.718762 12.534273 4.423058 8 7 0 -0.480998 7.355511 6.489422 9 7 0 3.709332 4.232321 12.048008 10 6 0 3.097574 11.737423 5.457426 11 6 0 1.479994 12.138104 4.199618 12 6 0 -0.086318 10.389870 5.134533 13 6 0 -0.045583 9.171311 4.177168 14 6 0 -1.328656 8.303236 4.362007 15 6 0 -1.298325 7.074213 3.443602 16 6 0 -1.460456 7.856833 5.794848 17 6 0 -2.194789 7.253678 8.031971 18 6 0 -0.875201 7.013576 7.768240 19 6 0 2.936696 4.705262 11.327125 20 6 0 0.108123 6.427771 8.697544 21 6 0 -0.141872 6.379952 10.075014 22 6 0 0.780135 5.813293 10.940728 23 6 0 1.975532 5.291969 10.432130 24 6 0 2.241579 5.342723 9.059768 25 6 0 1.310162 5.908454 8.201741 26 6 0 0.055293 9.666598 2.739411 27 6 0 1.169647 9.361766 1.958932 28 6 0 1.256985 9.855257 0.666161 29 6 0 0.273915 10.652379 0.102187 30 6 0 -0.842609 10.962895 0.872024 31 6 0 -0.929583 10.468176 2.162356 32 1 0 4.074020 11.786706 5.917641 33 1 0 0.802451 12.521170 3.448670 34 1 0 0.991273 7.991008 5.300422 35 1 0 -2.195762 8.921225 4.114657 36 1 0 -2.751482 7.047869 8.934013 37 1 0 -1.055135 6.803896 10.478666 38 1 0 0.585967 5.779309 12.006700 39 1 0 3.170546 4.938158 8.674145 40 1 0 1.505560 5.945745 7.136344 41 1 0 1.963372 8.748345 2.365254 42 1 0 0.385680 11.017523 -0.911560 43 1 0 -1.644743 11.582279 0.488370 44 1 0 -0.932472 11.037367 4.898123 45 1 0 -0.174724 10.048383 6.167505 46 1 0 -0.407994 6.477761 3.652732 47 1 0 -2.184022 6.456665 3.607631 48 1 0 -1.277967 7.380590 2.395335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664640 4.225886 4.798061 0.000000 5 N 5.452979 3.849060 5.507443 2.823074 0.000000 6 N 5.976540 5.150981 6.092861 3.062725 1.347996 7 N 7.640049 5.275479 5.404257 4.426989 2.188766 8 N 2.555761 5.212394 7.465880 2.807294 4.376146 9 N 9.344698 12.640897 13.299697 9.070204 10.171607 10 C 7.251161 5.802724 5.989101 4.010253 2.081227 11 C 6.587524 3.970843 5.063390 3.752881 1.345897 12 C 4.073191 2.990385 5.799837 2.416510 1.448734 13 C 4.022441 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883574 2.439743 3.839578 15 C 3.722831 3.833536 5.628266 2.923687 5.025812 16 C 1.735085 4.170679 7.187054 2.960866 4.267564 17 C 1.717396 6.246225 9.560650 5.022277 5.933515 18 C 2.539891 6.278365 8.839507 4.126894 5.347086 19 C 8.189899 11.526704 12.394055 8.040674 9.175963 20 C 3.985000 7.572574 9.566485 4.811179 6.058072 21 C 4.697756 8.640238 10.910391 6.128389 7.046190 22 C 6.072624 9.873468 11.727304 7.017817 7.956923 23 C 6.756356 10.156454 11.333949 6.819899 8.000912 24 C 6.293371 9.272653 10.048645 5.668994 7.146936 25 C 4.977361 7.950271 9.091968 4.531236 6.123562 26 C 5.238765 2.370164 3.619858 2.354003 2.965825 27 C 6.417258 3.621917 2.346136 2.648047 3.586684 28 C 7.574844 4.073366 1.342717 4.033840 4.586427 29 C 7.798153 3.615651 2.348522 4.944301 5.058930 30 C 6.863502 2.344520 3.606829 4.793037 4.637325 31 C 5.543790 1.354142 4.062138 3.677473 3.626831 32 H 8.053007 6.876826 6.619333 4.733881 3.122419 33 H 6.741875 3.354774 4.852927 4.236792 2.134843 34 H 4.181187 4.770745 5.748195 0.973760 3.183634 35 H 2.831889 2.246962 6.200329 3.357538 4.126197 36 H 2.453791 7.148868 10.638362 6.086180 6.859399 37 H 4.418926 8.628426 11.412569 6.622088 7.290732 38 H 6.772907 10.727124 12.768307 8.038043 8.804867 39 H 7.120563 9.733216 9.916284 5.859252 7.478677 40 H 4.917205 7.348768 8.096184 3.682589 5.626340 41 H 6.584177 4.512206 2.586957 2.259941 3.711540 42 H 8.830678 4.506544 2.587024 5.986981 6.021170 43 H 7.284441 2.556015 4.507961 5.759128 5.368626 44 H 4.099388 2.295437 6.129113 3.358713 2.079731 45 H 3.528889 3.834574 6.740001 2.710516 2.046093 46 H 4.207821 4.674340 5.550707 2.576377 5.129766 47 H 3.481431 4.403168 6.597185 3.915382 5.940056 48 H 4.618354 3.532673 4.883507 3.300184 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464720 6.428678 0.000000 9 N 9.207774 11.315630 7.629617 0.000000 10 C 1.319421 1.359553 5.750856 10.006826 0.000000 11 C 2.202126 1.319630 5.653485 11.360835 2.087868 12 C 2.432790 3.601824 3.346466 10.005924 3.472366 13 C 3.282610 4.360227 2.972076 10.022132 4.254812 14 C 4.611717 5.855509 2.478428 10.051283 5.708335 15 C 5.705198 6.848983 3.166097 10.353201 6.717510 16 C 4.736533 6.420756 1.301190 8.886271 5.995704 17 C 6.081372 8.065477 2.308009 7.753437 7.398740 18 C 5.284365 7.388160 1.381191 6.860739 6.590716 19 C 8.279915 10.440644 6.489054 1.157718 9.161361 20 C 5.670758 7.897849 2.466489 5.386494 6.901274 21 C 6.584501 8.831959 3.731379 4.830817 7.779372 22 C 7.306503 9.560851 4.876784 3.507953 8.398360 23 C 7.221340 9.439931 5.083079 2.596147 8.218914 24 C 6.397044 8.570016 4.250932 3.509540 7.389302 25 C 5.566194 7.756550 2.869540 4.833137 6.686029 26 C 3.978692 4.260551 4.437490 11.381271 4.575084 27 C 4.322963 4.305401 5.222551 11.599598 4.647592 28 C 5.389969 4.840268 6.571125 12.929728 5.466858 29 C 6.083121 5.309306 7.227448 13.990063 6.150525 30 C 5.843928 5.269007 6.685742 13.817504 6.095150 31 C 4.859054 4.763397 5.349151 12.575036 5.355975 32 H 2.099207 2.151594 6.380487 9.735663 1.080589 33 H 3.230348 2.149850 6.130045 12.292420 3.149119 34 H 3.184540 4.939154 1.996286 8.188131 4.300789 35 H 5.108037 6.107517 3.321352 10.945045 6.144380 36 H 6.957258 8.965094 3.350487 7.704959 8.263778 37 H 6.952159 9.151497 4.067921 5.637019 8.172976 38 H 8.139200 10.377378 5.836367 3.485727 9.203276 39 H 6.652197 8.716467 4.893913 3.488760 7.522141 40 H 5.146840 7.227895 2.520389 5.649503 6.236730 41 H 4.117558 4.374748 4.992364 10.825829 4.447755 42 H 7.020238 6.016806 8.302770 15.001201 6.959641 43 H 6.640602 5.952162 7.431857 14.707590 6.870600 44 H 3.261986 3.974660 4.036350 10.907605 4.128458 45 H 2.514251 4.194640 2.729285 9.137439 3.750334 46 H 5.575818 6.859398 2.970284 9.616394 6.573429 47 H 6.619102 7.851085 3.465968 10.531823 7.694375 48 H 6.029984 6.829784 4.171012 11.311890 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756164 2.548380 1.560126 0.000000 15 C 5.825256 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956442 2.519247 1.506547 2.483372 17 C 7.214470 4.761984 4.812059 3.914128 4.678566 18 C 6.674038 4.354091 4.270817 3.670323 4.345711 19 C 10.400504 8.933173 8.942117 8.924770 9.257282 20 C 7.397382 5.332080 5.290031 4.937468 5.477215 21 C 8.384929 6.363245 6.525760 6.143772 6.767200 22 C 9.270146 7.443635 7.596304 7.343460 7.881422 23 C 9.271425 7.635729 7.632742 7.538686 7.920483 24 C 8.389176 6.804430 6.612789 6.601529 6.860780 25 C 7.406373 5.607229 5.355508 5.238502 5.550052 26 C 3.204734 2.505950 1.524018 2.531182 3.008093 27 C 3.581207 3.566356 2.536460 3.624468 3.678047 28 C 4.212653 4.696448 3.806788 4.770071 4.688069 29 C 4.522273 5.052048 4.347541 5.121793 5.142010 30 C 4.224747 4.366843 3.843046 4.414748 4.684286 31 C 3.570036 3.090480 2.553974 3.112023 3.646443 32 H 3.131142 4.457894 5.180797 6.613884 7.562443 33 H 1.081539 2.859105 3.531490 4.813186 5.838032 34 H 4.318452 2.635008 1.931291 2.521940 3.087159 35 H 4.885356 2.765288 2.165576 1.093144 2.160361 36 H 8.138204 5.719101 5.870133 4.950113 5.679521 37 H 8.620156 6.508270 6.806815 6.303678 7.044454 38 H 10.108614 8.302766 8.556056 8.275103 8.863068 39 H 8.643991 7.270295 6.963179 7.082450 7.203618 40 H 6.853489 5.127530 4.644032 4.613836 4.771954 41 H 3.884458 3.816378 2.738217 3.875898 3.821547 42 H 5.345780 6.096882 5.430436 6.173880 6.111710 43 H 4.883266 5.043546 4.687996 5.084987 5.401486 44 H 2.742175 1.091383 2.188267 2.814223 4.237459 45 H 3.313247 1.091540 2.178847 2.763498 4.186623 46 H 5.991917 4.195689 2.767957 2.164035 1.091870 47 H 6.786326 4.711889 3.502371 2.170383 1.092123 48 H 5.787549 4.240165 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609433 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196214 4.264613 1.438429 2.790350 24 C 5.539451 4.938570 3.764853 2.455698 2.420779 25 C 4.155194 3.758075 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761377 10.327932 6.781750 27 C 4.888407 7.255706 6.591166 10.609833 7.425905 28 C 6.138535 8.540381 7.941089 11.958262 8.807421 29 C 6.574915 8.973692 8.563277 12.979131 9.578881 30 C 5.853508 8.176278 7.947073 12.757361 9.094504 31 C 4.505101 6.810736 6.585070 11.495751 7.753089 32 H 6.788918 8.019769 7.120553 8.983478 7.223184 33 H 5.690460 7.598458 7.197693 11.301039 8.072315 34 H 2.504683 4.260986 3.244876 7.134560 3.842408 35 H 2.120529 4.257471 4.328010 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600770 2.935605 37 H 4.817791 2.736317 2.724473 4.588994 2.160332 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185078 5.878846 4.636389 2.673431 3.405574 40 H 3.774800 4.025595 2.684694 4.598870 2.150006 41 H 4.927424 7.185820 6.345012 9.879727 6.994634 42 H 7.640293 10.040522 9.641594 14.004918 10.652593 43 H 6.486263 8.714657 8.629121 13.629437 9.850483 44 H 3.346442 5.072549 4.942847 9.818252 6.063564 45 H 2.568048 3.920111 3.501867 8.053047 4.426051 46 H 2.756479 4.792955 4.176456 8.557161 5.071391 47 H 2.695912 4.495568 4.397025 9.427606 5.582292 48 H 3.437557 5.712121 5.400465 10.232187 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040646 9.090377 9.055530 7.963834 6.747991 27 C 8.745404 9.665198 9.434394 8.229437 7.135670 28 C 10.127244 11.051317 10.803428 9.580450 8.506765 29 C 10.857430 11.880530 11.761685 10.597283 9.443591 30 C 10.304825 11.424995 11.467212 10.398928 9.160052 31 C 8.941153 10.082207 10.179488 9.159740 7.891875 32 H 8.018135 8.471290 8.183268 7.399711 6.885483 33 H 9.083762 10.056195 10.119594 9.224186 8.159501 34 H 5.164905 6.049800 5.881157 4.765434 3.585578 35 H 6.797233 8.069105 8.395335 7.546508 6.170295 36 H 2.925416 4.245398 5.260438 5.277689 4.281523 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335570 9.140752 8.776171 7.516128 6.523515 42 H 11.936925 12.950534 12.805815 11.622181 10.488541 43 H 11.010293 12.182488 12.310676 11.291785 10.020970 44 H 7.008335 8.169275 8.490661 7.734524 6.499926 45 H 5.359766 6.452241 6.740483 6.028843 4.845825 46 H 6.428537 7.414045 7.283374 6.127364 4.895881 47 H 6.782574 7.935646 8.076645 7.110036 5.797905 48 H 7.827481 8.928379 8.918389 7.807354 6.525331 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544922 5.476047 6.264521 7.038963 7.092965 33 H 3.034777 3.512262 3.880212 3.869196 3.431260 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741191 4.020846 4.968501 5.019573 4.063756 36 H 7.287579 8.329533 9.607633 10.007331 9.163345 37 H 8.326114 9.169418 10.532899 11.146682 10.470435 38 H 10.063562 10.683274 12.069443 12.867075 12.364926 39 H 8.202683 8.286495 9.589963 10.701460 10.643118 40 H 5.939784 6.211895 7.563685 8.552702 8.362260 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960301 4.027790 45 H 3.456949 4.471115 5.687871 6.111806 5.415212 46 H 3.349250 3.698026 4.806167 5.522573 5.295060 47 H 4.008991 4.733384 5.660672 5.994465 5.439581 48 H 2.668671 3.179044 3.942081 4.286195 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393491 0.000000 33 H 2.978141 4.163942 0.000000 34 H 4.435483 4.928652 4.897653 0.000000 35 H 2.794235 7.125440 4.732063 3.525412 0.000000 36 H 7.802125 8.839828 8.525048 5.301010 5.200430 37 H 9.088659 8.481720 9.249794 5.693086 6.803287 38 H 11.008791 9.237531 10.896762 7.073192 8.938343 39 H 9.476052 7.437553 9.508708 5.044911 8.090180 40 H 7.150025 6.496079 7.571625 2.796104 5.628841 41 H 3.371672 5.128930 4.093376 3.183355 4.515384 42 H 3.388311 7.799581 4.631010 6.936516 6.026704 43 H 2.134222 7.888156 3.953940 6.557564 4.531533 44 H 2.794353 5.163902 2.704171 3.625320 2.586073 45 H 4.097226 4.597393 3.802842 2.518765 3.093422 46 H 4.291467 7.307746 6.166815 2.638701 3.062679 47 H 4.444622 8.538652 6.761842 3.911809 2.516202 48 H 3.115901 7.775877 5.644751 3.736521 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307178 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291965 4.959199 4.300408 0.000000 40 H 4.750652 4.297057 4.959206 2.480372 0.000000 41 H 8.262569 8.872413 10.181841 7.468393 5.552247 42 H 11.069563 12.229793 13.941321 11.687595 9.578403 43 H 9.649591 11.089932 13.089020 11.590438 9.267711 44 H 5.959303 7.005696 8.971326 8.263985 6.072745 45 H 4.826627 5.466985 7.273228 6.602157 4.538022 46 H 5.805935 6.864294 8.441835 6.355384 4.010022 47 H 5.389051 6.971806 8.869950 7.526409 5.130874 48 H 6.710905 8.106939 9.920518 8.073301 5.681898 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957376 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526546 6.486302 6.131789 4.755637 4.373539 47 H 4.898590 6.915771 6.024328 4.920831 4.846718 48 H 3.518230 5.189466 4.628739 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459517774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000052 -0.000005 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000088 -0.000003768 -0.000001657 2 9 -0.000001146 -0.000001466 -0.000000311 3 9 0.000001557 0.000003758 0.000001317 4 8 0.000000513 0.000001045 0.000000461 5 7 -0.000002972 0.000000871 0.000001182 6 7 -0.000002335 0.000001649 0.000001679 7 7 -0.000003388 0.000002677 0.000002488 8 7 0.000000912 -0.000001091 -0.000001003 9 7 0.000001235 0.000001150 0.000000260 10 6 -0.000003139 0.000002978 0.000002207 11 6 -0.000002916 0.000001576 0.000001722 12 6 -0.000001600 -0.000000369 0.000000326 13 6 -0.000000035 -0.000000033 0.000000227 14 6 0.000000825 -0.000001263 -0.000000911 15 6 0.000002375 -0.000001134 -0.000001282 16 6 0.000000414 -0.000001873 -0.000000984 17 6 -0.000000127 -0.000003214 -0.000001494 18 6 0.000000243 -0.000001912 -0.000001238 19 6 0.000000798 0.000000952 -0.000000228 20 6 0.000000539 -0.000001212 -0.000000665 21 6 -0.000000069 -0.000002014 -0.000000748 22 6 0.000000330 -0.000001398 -0.000000659 23 6 0.000000872 0.000000007 -0.000000088 24 6 0.000001511 0.000000734 -0.000000003 25 6 0.000001566 0.000000093 -0.000000457 26 6 0.000000258 0.000000615 0.000000207 27 6 0.000000765 0.000002033 0.000000678 28 6 0.000000969 0.000002483 0.000000746 29 6 0.000000311 0.000001603 0.000000761 30 6 -0.000000281 0.000000305 0.000000071 31 6 -0.000000278 -0.000000329 -0.000000044 32 1 -0.000003540 0.000003543 0.000002812 33 1 -0.000003080 0.000001150 0.000001537 34 1 0.000000597 0.000000825 0.000000021 35 1 0.000000284 -0.000002165 -0.000001032 36 1 -0.000000136 -0.000004219 -0.000001927 37 1 -0.000000663 -0.000003008 -0.000001255 38 1 -0.000000359 -0.000001870 -0.000000857 39 1 0.000002038 0.000001830 0.000000207 40 1 0.000001736 0.000000658 -0.000000301 41 1 0.000001232 0.000002626 0.000000860 42 1 0.000000533 0.000002090 0.000000804 43 1 -0.000000730 -0.000000389 0.000000065 44 1 -0.000002211 -0.000001119 0.000000247 45 1 -0.000001920 -0.000000724 0.000000220 46 1 0.000002880 -0.000000141 -0.000001020 47 1 0.000002957 -0.000001920 -0.000001844 48 1 0.000002587 -0.000000618 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000071 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 38 73 77 95 DE= -5.32D-11 DEPred=-2.48D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00017 0.00126 0.00209 0.00391 0.00477 Eigenvalues --- 0.00709 0.00887 0.00922 0.01314 0.01589 Eigenvalues --- 0.01689 0.01829 0.01916 0.02098 0.02106 Eigenvalues --- 0.02142 0.02150 0.02153 0.02175 0.02200 Eigenvalues --- 0.02204 0.02213 0.02221 0.02233 0.02239 Eigenvalues --- 0.02249 0.02275 0.02286 0.02302 0.02413 Eigenvalues --- 0.02475 0.02643 0.03163 0.03723 0.04566 Eigenvalues --- 0.04954 0.05163 0.05291 0.05528 0.05663 Eigenvalues --- 0.05853 0.06095 0.06593 0.06773 0.07460 Eigenvalues --- 0.07879 0.08295 0.08664 0.09364 0.12301 Eigenvalues --- 0.14375 0.15073 0.15722 0.15825 0.15957 Eigenvalues --- 0.15963 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16023 0.16051 0.16224 0.16791 0.17614 Eigenvalues --- 0.18920 0.19491 0.20999 0.21802 0.21884 Eigenvalues --- 0.22375 0.22894 0.22935 0.23384 0.23760 Eigenvalues --- 0.24324 0.24597 0.24634 0.24901 0.24934 Eigenvalues --- 0.25169 0.25377 0.25906 0.26223 0.26704 Eigenvalues --- 0.28673 0.29401 0.29784 0.30366 0.31316 Eigenvalues --- 0.33033 0.33477 0.34404 0.34555 0.34654 Eigenvalues --- 0.34673 0.34928 0.35037 0.35344 0.35406 Eigenvalues --- 0.35468 0.35517 0.35539 0.35573 0.35596 Eigenvalues --- 0.35639 0.35764 0.36097 0.36357 0.36715 Eigenvalues --- 0.38398 0.38925 0.40730 0.42368 0.42606 Eigenvalues --- 0.43251 0.44103 0.45819 0.45977 0.46463 Eigenvalues --- 0.46523 0.46932 0.47161 0.47587 0.47906 Eigenvalues --- 0.48015 0.49327 0.50350 0.51870 0.52105 Eigenvalues --- 0.52966 0.53481 0.54205 0.56285 0.60177 Eigenvalues --- 0.65108 0.68203 1.29975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.16658104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.21441 -0.21441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009291 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 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49335 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 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-0.00000 -0.00024 D98 -3.13442 0.00000 -0.00000 0.00001 0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 -0.00000 0.00000 0.00000 0.00402 D101 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 0.00001 0.00001 -0.02117 D106 3.10764 0.00000 -0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 -0.00000 0.00001 0.00001 -3.13027 D108 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 -0.00001 -0.00001 3.13044 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00147 D123 -0.01008 0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000570 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-3.873698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962885 7.941673 6.658596 2 9 0 -2.021666 10.798264 2.891803 3 9 0 2.340108 9.548672 -0.065785 4 8 0 1.107769 8.410772 4.429539 5 7 0 1.137172 11.162232 5.060768 6 7 0 2.176313 10.890373 5.875247 7 7 0 2.718784 12.534294 4.423074 8 7 0 -0.481000 7.355542 6.489433 9 7 0 3.709329 4.232348 12.048018 10 6 0 3.097628 11.737397 5.457393 11 6 0 1.480011 12.138132 4.199651 12 6 0 -0.086275 10.389852 5.134532 13 6 0 -0.045577 9.171298 4.177160 14 6 0 -1.328663 8.303251 4.362011 15 6 0 -1.298371 7.074223 3.443610 16 6 0 -1.460461 7.856852 5.794854 17 6 0 -2.194799 7.253676 8.031969 18 6 0 -0.875208 7.013589 7.768246 19 6 0 2.936692 4.705288 11.327136 20 6 0 0.108120 6.427791 8.697551 21 6 0 -0.141950 6.379814 10.075002 22 6 0 0.780058 5.813160 10.940717 23 6 0 1.975532 5.291993 10.432142 24 6 0 2.241654 5.342903 9.059802 25 6 0 1.310237 5.908630 8.201772 26 6 0 0.055291 9.666583 2.739401 27 6 0 1.169625 9.361723 1.958906 28 6 0 1.256955 9.855209 0.666133 29 6 0 0.273896 10.652355 0.102173 30 6 0 -0.842607 10.962901 0.872028 31 6 0 -0.929573 10.468186 2.162361 32 1 0 4.074087 11.786660 5.917582 33 1 0 0.802447 12.521234 3.448740 34 1 0 0.991268 7.990997 5.300414 35 1 0 -2.195759 8.921257 4.114670 36 1 0 -2.751498 7.047864 8.934006 37 1 0 -1.055278 6.803628 10.478643 38 1 0 0.585828 5.779055 12.006673 39 1 0 3.170680 4.938459 8.674195 40 1 0 1.505696 5.946035 7.136390 41 1 0 1.963341 8.748282 2.365218 42 1 0 0.385656 11.017496 -0.911575 43 1 0 -1.644731 11.582308 0.488389 44 1 0 -0.932427 11.037360 4.898148 45 1 0 -0.174663 10.048354 6.167501 46 1 0 -0.408061 6.477741 3.652747 47 1 0 -2.184091 6.456707 3.607635 48 1 0 -1.277995 7.380597 2.395342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820243 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664651 4.225886 4.798064 0.000000 5 N 5.453029 3.849044 5.507466 2.823091 0.000000 6 N 5.976606 5.150965 6.092852 3.062724 1.347997 7 N 7.640098 5.275458 5.404367 4.427059 2.188768 8 N 2.555762 5.212383 7.465880 2.807287 4.376123 9 N 9.344699 12.640880 13.299711 9.070202 10.171576 10 C 7.251223 5.802705 5.989144 4.010294 2.081229 11 C 6.587564 3.970825 5.063499 3.752949 1.345898 12 C 4.073235 2.990380 5.799846 2.416509 1.448735 13 C 4.022461 2.864278 4.882263 1.404387 2.478603 14 C 2.841782 2.977727 5.883565 2.439738 3.839580 15 C 3.722796 3.833553 5.628258 2.923684 5.025822 16 C 1.735086 4.170679 7.187050 2.960864 4.267566 17 C 1.717396 6.246230 9.560649 5.022283 5.933538 18 C 2.539893 6.278362 8.839511 4.126897 5.347088 19 C 8.189900 11.526687 12.394068 8.040672 9.175933 20 C 3.985003 7.572565 9.566490 4.811178 6.058058 21 C 4.697755 8.640277 10.910446 6.128445 7.046291 22 C 6.072623 9.873497 11.727357 7.017864 7.957003 23 C 6.756361 10.156443 11.333962 6.819900 8.000888 24 C 6.293379 9.272598 10.048608 5.668937 7.146799 25 C 4.977371 7.950212 9.091922 4.531164 6.123413 26 C 5.238778 2.370164 3.619857 2.354005 2.965835 27 C 6.417264 3.621917 2.346136 2.648049 3.586703 28 C 7.574846 4.073366 1.342717 4.033842 4.586445 29 C 7.798156 3.615650 2.348522 4.944304 5.058941 30 C 6.863511 2.344520 3.606829 4.793039 4.637328 31 C 5.543803 1.354143 4.062137 3.677473 3.626831 32 H 8.053074 6.876806 6.619362 4.733913 3.122420 33 H 6.741904 3.354760 4.853083 4.236872 2.134844 34 H 4.181198 4.770737 5.748201 0.973759 3.183622 35 H 2.831895 2.246969 6.200318 3.357534 4.126197 36 H 2.453786 7.148872 10.638361 6.086187 6.859427 37 H 4.418922 8.628509 11.412663 6.622185 7.290928 38 H 6.772902 10.727178 12.768389 8.038116 8.805008 39 H 7.120572 9.733130 9.916207 5.859152 7.478459 40 H 4.917222 7.348669 8.096084 3.682433 5.626075 41 H 6.584179 4.512205 2.586958 2.259942 3.711562 42 H 8.830680 4.506545 2.587023 5.986983 6.021180 43 H 7.284450 2.556013 4.507962 5.759129 5.368622 44 H 4.099416 2.295437 6.129136 3.358713 2.079731 45 H 3.528946 3.834577 6.740001 2.710502 2.046092 46 H 4.207773 4.674364 5.550724 2.576384 5.129788 47 H 3.481381 4.403172 6.597170 3.915385 5.940063 48 H 4.618332 3.532700 4.883480 3.300165 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464702 6.428680 0.000000 9 N 9.207744 11.315620 7.629618 0.000000 10 C 1.319422 1.359552 5.750856 10.006812 0.000000 11 C 2.202126 1.319629 5.653480 11.360817 2.087867 12 C 2.432793 3.601827 3.346432 10.005887 3.472370 13 C 3.282607 4.360264 2.972065 10.022123 4.254832 14 C 4.611718 5.855535 2.478429 10.051285 5.708351 15 C 5.705198 6.849033 3.166114 10.353220 6.717538 16 C 4.736543 6.420774 1.301190 8.886272 5.995723 17 C 6.081417 8.065504 2.308008 7.753439 7.398783 18 C 5.284381 7.388176 1.381193 6.860739 6.590739 19 C 8.279888 10.440636 6.489055 1.157719 9.161350 20 C 5.670755 7.897854 2.466489 5.386493 6.901283 21 C 6.584636 8.832084 3.731394 4.830813 7.779517 22 C 7.306614 9.560961 4.876796 3.507950 8.398486 23 C 7.221320 9.439928 5.083083 2.596143 8.218908 24 C 6.396881 8.569889 4.250925 3.509536 7.389154 25 C 5.566019 7.756416 2.869528 4.833133 6.685874 26 C 3.978683 4.260600 4.437484 11.381268 4.575102 27 C 4.322953 4.305488 5.222548 11.599603 4.647627 28 C 5.389958 4.840356 6.571123 12.929734 5.466889 29 C 6.083110 5.309365 7.227443 13.990065 6.150541 30 C 5.843915 5.269034 6.685735 13.817498 6.095151 31 C 4.859042 4.763417 5.349142 12.575027 5.355976 32 H 2.099206 2.151593 6.380488 9.735652 1.080589 33 H 3.230348 2.149848 6.130042 12.292403 3.149117 34 H 3.184517 4.939189 1.996282 8.188129 4.300803 35 H 5.108039 6.107527 3.321349 10.945042 6.144387 36 H 6.957313 8.965122 3.350486 7.704966 8.263827 37 H 6.952404 9.151721 4.067948 5.637011 8.173228 38 H 8.139386 10.377559 5.836383 3.485725 9.203480 39 H 6.651929 8.716246 4.893898 3.488756 7.521882 40 H 5.146522 7.227643 2.520362 5.649497 6.236438 41 H 4.117549 4.374854 4.992362 10.825838 4.447804 42 H 7.020225 6.016864 8.302766 15.001203 6.959655 43 H 6.640586 5.952167 7.431847 14.707580 6.870591 44 H 3.261992 3.974651 4.036304 10.907554 4.128456 45 H 2.514259 4.194635 2.729234 9.137385 3.750335 46 H 5.575825 6.859476 2.970294 9.616407 6.573476 47 H 6.619108 7.851127 3.466005 10.531868 7.694404 48 H 6.029968 6.829827 4.171020 11.311897 6.892310 11 12 13 14 15 11 C 0.000000 12 C 2.526605 0.000000 13 C 3.336169 1.550191 0.000000 14 C 4.756188 2.548377 1.560124 0.000000 15 C 5.825305 3.914306 2.550552 1.534564 0.000000 16 C 5.433269 2.956435 2.519246 1.506547 2.483371 17 C 7.214485 4.761997 4.812066 3.914127 4.678549 18 C 6.674044 4.354081 4.270819 3.670325 4.345713 19 C 10.400487 8.933137 8.942110 8.924772 9.257299 20 C 7.397377 5.332056 5.290027 4.937469 5.477224 21 C 8.385030 6.363313 6.525811 6.143791 6.767191 22 C 9.270231 7.443684 7.596346 7.343476 7.881419 23 C 9.271413 7.635698 7.632738 7.538692 7.920503 24 C 8.389059 6.804315 6.612732 6.601520 6.860821 25 C 7.406247 5.607099 5.355440 5.238489 5.550094 26 C 3.204795 2.505955 1.524019 2.531179 3.008096 27 C 3.581303 3.566362 2.536460 3.624462 3.678044 28 C 4.212748 4.696456 3.806788 4.770064 4.688065 29 C 4.522342 5.052056 4.347541 5.121787 5.142008 30 C 4.224784 4.366849 3.843046 4.414745 4.684290 31 C 3.570066 3.090483 2.553974 3.112021 3.646449 32 H 3.131141 4.457897 5.180811 6.613898 7.562466 33 H 1.081539 2.859109 3.531544 4.813218 5.838097 34 H 4.318481 2.634981 1.931284 2.521941 3.087174 35 H 4.885365 2.765287 2.165574 1.093144 2.160361 36 H 8.138219 5.719117 5.870141 4.950110 5.679500 37 H 8.620346 6.508417 6.806912 6.303713 7.044431 38 H 10.108759 8.302861 8.556124 8.275125 8.863053 39 H 8.643795 7.270121 6.963085 7.082432 7.203674 40 H 6.853259 5.127311 4.643901 4.613810 4.772026 41 H 3.884564 3.816383 2.738216 3.875890 3.821540 42 H 5.345847 6.096890 5.430436 6.173874 6.111709 43 H 4.883280 5.043548 4.687995 5.084984 5.401493 44 H 2.742162 1.091383 2.188267 2.814213 4.237457 45 H 3.313239 1.091540 2.178841 2.763493 4.186616 46 H 5.991991 4.195694 2.767970 2.164036 1.091870 47 H 6.786363 4.711888 3.502372 2.170384 1.092123 48 H 5.787596 4.240162 2.810755 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430587 0.000000 18 C 2.224385 1.366935 0.000000 19 C 7.737793 6.609433 5.703028 0.000000 20 C 3.595596 2.535453 1.474348 4.228777 0.000000 21 C 4.715907 3.025196 2.502091 3.721547 1.400788 22 C 5.972981 4.402917 3.774322 2.455152 2.420964 23 C 6.315773 5.196219 4.264617 1.438424 2.790353 24 C 5.539448 4.938584 3.764856 2.455694 2.420780 25 C 4.155188 3.758092 2.486975 3.723075 1.400146 26 C 3.861143 6.236690 5.761379 10.327928 6.781748 27 C 4.888404 7.255709 6.591169 10.609837 7.425906 28 C 6.138532 8.540382 7.941092 11.958268 8.807422 29 C 6.574911 8.973691 8.563278 12.979132 9.578880 30 C 5.853504 8.176279 7.947072 12.757355 9.094500 31 C 4.505099 6.810739 6.585069 11.495742 7.753083 32 H 6.788938 8.019820 7.120582 8.983472 7.223198 33 H 5.690471 7.598462 7.197695 11.301023 8.072307 34 H 2.504684 4.260992 3.244881 7.134559 3.842408 35 H 2.120528 4.257471 4.328010 9.804902 5.703335 36 H 3.489342 1.079788 2.209216 6.600776 2.935612 37 H 4.817814 2.736287 2.724475 4.588986 2.160333 38 H 6.862305 5.069977 4.650050 2.672323 3.405782 39 H 6.185070 5.878865 4.636390 2.673427 3.405573 40 H 3.774789 4.025624 2.684700 4.598864 2.150007 41 H 4.927421 7.185822 6.345016 9.879736 6.994638 42 H 7.640289 10.040521 9.641594 14.004920 10.652592 43 H 6.486259 8.714656 8.629118 13.629427 9.850476 44 H 3.346421 5.072542 4.942820 9.818202 6.063524 45 H 2.568039 3.920129 3.501849 8.052994 4.426014 46 H 2.756468 4.792921 4.176445 8.557173 5.071389 47 H 2.695918 4.495554 4.397042 9.427650 5.582321 48 H 3.437556 5.712110 5.400465 10.232194 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385878 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790588 2.428013 1.398832 0.000000 25 C 2.416578 2.791420 2.407781 1.387012 0.000000 26 C 8.040696 9.090420 9.055530 7.963784 6.747933 27 C 8.745457 9.665247 9.434401 8.229392 7.135615 28 C 10.127296 11.051365 10.803436 9.580408 8.506714 29 C 10.857479 11.880574 11.761688 10.597239 9.443539 30 C 10.304870 11.425034 11.467210 10.398880 9.159997 31 C 8.941198 10.082244 10.179483 9.159689 7.891817 32 H 8.018297 8.471435 8.183268 7.399551 6.885319 33 H 9.083846 10.056265 10.119582 9.224086 8.159392 34 H 5.164957 6.049843 5.881159 4.765382 3.585508 35 H 6.797251 8.069119 8.395337 7.546495 6.170278 36 H 2.925389 4.245382 5.260448 5.277716 4.281554 37 H 1.084763 2.136117 3.387183 3.875124 3.403060 38 H 2.149866 1.084043 2.155842 3.408231 3.875413 39 H 3.874697 3.408416 2.154934 1.084139 2.150736 40 H 3.396813 3.875192 3.392712 2.145907 1.083809 41 H 8.335626 9.140804 8.776181 7.516084 6.523460 42 H 11.936973 12.950579 12.805819 11.622138 10.488492 43 H 11.010333 12.182522 12.310670 11.291735 10.020915 44 H 7.008381 8.169303 8.490615 7.734403 6.499795 45 H 5.359834 6.452283 6.740435 6.028703 4.845668 46 H 6.428512 7.414028 7.283386 6.127405 4.895923 47 H 6.782558 7.935643 8.076690 7.110127 5.798001 48 H 7.827473 8.928374 8.918400 7.807378 6.525355 26 27 28 29 30 26 C 0.000000 27 C 1.394221 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823917 2.432183 1.385603 0.000000 30 C 2.444125 2.791802 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544932 5.476069 6.264539 7.038968 7.092960 33 H 3.034869 3.512397 3.880357 3.869314 3.431334 34 H 3.200379 3.616128 5.002244 5.883805 5.639674 35 H 2.741186 4.020838 4.968492 5.019565 4.063750 36 H 7.287584 8.329536 9.607633 10.007329 9.163344 37 H 8.326208 9.169513 10.532992 11.146772 10.470523 38 H 10.063631 10.683349 12.069519 12.867147 12.364991 39 H 8.202596 8.286410 9.589882 10.701379 10.643035 40 H 5.939669 6.211780 7.563580 8.552601 8.362160 41 H 2.150335 1.082305 2.147361 3.406037 3.873952 42 H 3.906883 3.405268 2.144583 1.083284 2.166299 43 H 3.409858 3.874792 3.381456 2.166819 1.083626 44 H 2.741314 3.983155 4.909259 4.960325 4.027811 45 H 3.456949 4.471113 5.687872 6.111811 5.415218 46 H 3.349270 3.698046 4.806187 5.522594 5.295082 47 H 4.008986 4.733375 5.660658 5.994450 5.439570 48 H 2.668663 3.179022 3.942061 4.286186 3.917009 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978199 4.163941 0.000000 34 H 4.435479 4.928663 4.897693 0.000000 35 H 2.794231 7.125446 4.732075 3.525410 0.000000 36 H 7.802127 8.839887 8.525047 5.301017 5.200427 37 H 9.088747 8.481996 9.249956 5.693176 6.803323 38 H 11.008854 9.237765 10.896885 7.073258 8.938365 39 H 9.475966 7.437265 9.508542 5.044821 8.090155 40 H 7.149919 6.495769 7.571430 2.795946 5.628811 41 H 3.371672 5.128964 4.093514 3.183360 4.515375 42 H 3.388312 7.799585 4.631122 6.936517 6.026696 43 H 2.134222 7.888141 3.953978 6.557560 4.531527 44 H 2.794369 5.163901 2.704155 3.625292 2.586065 45 H 4.097230 4.597395 3.802833 2.518721 3.093427 46 H 4.291489 7.307787 6.166908 2.638726 3.062680 47 H 4.444614 8.538679 6.761889 3.911835 2.516194 48 H 3.115908 7.775882 5.644824 3.736520 2.484354 36 37 38 39 40 36 H 0.000000 37 H 2.307102 0.000000 38 H 4.710509 2.465330 0.000000 39 H 6.292001 4.959194 4.300404 0.000000 40 H 4.750700 4.297058 4.959203 2.480368 0.000000 41 H 8.262572 8.872508 10.181921 7.468307 5.552127 42 H 11.069561 12.229883 13.941394 11.687516 9.578306 43 H 9.649589 11.090014 13.089079 11.590355 9.267615 44 H 5.959298 7.005819 8.971398 8.263813 6.072541 45 H 4.826651 5.467145 7.273320 6.601959 4.537772 46 H 5.805896 6.864251 8.441804 6.355448 4.010106 47 H 5.389030 6.971752 8.869921 7.526532 5.131026 48 H 6.710890 8.106926 9.920506 8.073335 5.681940 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530096 0.000000 44 H 4.476727 5.957401 4.500036 0.000000 45 H 4.551770 7.167044 6.063533 1.778650 0.000000 46 H 3.526562 6.486324 6.131812 4.755640 4.373528 47 H 4.898583 6.915754 6.024317 4.920820 4.846715 48 H 3.518200 5.189458 4.628752 4.444701 4.750100 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363015 0.0722635 0.0650260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9442350225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000074 -0.000030 0.000039 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 0.000000754 -0.000002354 -0.000001453 2 9 -0.000000995 -0.000001958 -0.000000522 3 9 0.000001729 0.000003786 0.000001215 4 8 0.000000863 0.000001879 -0.000000483 5 7 -0.000002182 0.000002275 0.000001166 6 7 -0.000003053 0.000002230 0.000001860 7 7 -0.000004213 0.000003882 0.000003278 8 7 0.000000085 -0.000001136 -0.000000430 9 7 0.000000383 0.000001634 -0.000000394 10 6 -0.000002905 0.000000840 0.000001744 11 6 -0.000003055 -0.000000418 0.000000475 12 6 -0.000001458 -0.000000140 0.000001009 13 6 0.000000860 -0.000000005 -0.000001129 14 6 -0.000000223 -0.000001738 -0.000000404 15 6 0.000003009 -0.000000474 -0.000001129 16 6 0.000000419 -0.000003416 -0.000001073 17 6 -0.000000735 -0.000004960 -0.000001719 18 6 0.000001150 -0.000000407 -0.000001976 19 6 0.000003882 -0.000000682 0.000002270 20 6 0.000000446 -0.000001467 0.000000220 21 6 -0.000000256 -0.000001353 -0.000000893 22 6 -0.000000688 -0.000001044 -0.000000504 23 6 -0.000000497 0.000000799 -0.000001007 24 6 0.000001969 0.000000709 -0.000001433 25 6 0.000001104 -0.000000253 -0.000000833 26 6 0.000000223 0.000001207 0.000001671 27 6 0.000001082 0.000001842 0.000000383 28 6 0.000000672 0.000002464 0.000000781 29 6 0.000000655 0.000001580 0.000000681 30 6 -0.000000393 0.000000239 0.000000151 31 6 -0.000000445 0.000000554 0.000000131 32 1 -0.000003422 0.000003747 0.000002903 33 1 -0.000003438 0.000001074 0.000001546 34 1 0.000001017 -0.000000247 0.000000906 35 1 -0.000000009 -0.000001982 -0.000001272 36 1 -0.000000276 -0.000004476 -0.000001698 37 1 -0.000000737 -0.000002915 -0.000001227 38 1 -0.000000454 -0.000001806 -0.000000347 39 1 0.000002298 0.000001670 0.000000034 40 1 0.000001837 0.000000726 -0.000000378 41 1 0.000001264 0.000002601 0.000000745 42 1 0.000000389 0.000002064 0.000000841 43 1 -0.000000609 -0.000000427 -0.000000085 44 1 -0.000002096 -0.000000904 -0.000000054 45 1 -0.000002064 -0.000000547 0.000000421 46 1 0.000002810 -0.000000130 -0.000001007 47 1 0.000002905 -0.000001953 -0.000001748 48 1 0.000002398 -0.000000613 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004960 RMS 0.000001712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002808 RMS 0.000000435 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= 3.01D-10 DEPred=-3.87D-11 R=-7.78D+00 Trust test=-7.78D+00 RLast= 3.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00083 0.00243 0.00372 0.00437 0.00547 Eigenvalues --- 0.00737 0.00841 0.00971 0.01359 0.01579 Eigenvalues --- 0.01725 0.01837 0.01950 0.02099 0.02112 Eigenvalues --- 0.02151 0.02155 0.02172 0.02195 0.02201 Eigenvalues --- 0.02210 0.02213 0.02231 0.02234 0.02242 Eigenvalues --- 0.02265 0.02277 0.02293 0.02303 0.02414 Eigenvalues --- 0.02498 0.03122 0.03440 0.04284 0.04560 Eigenvalues --- 0.04952 0.05230 0.05498 0.05516 0.05648 Eigenvalues --- 0.05854 0.05922 0.06297 0.06626 0.07089 Eigenvalues --- 0.07728 0.08417 0.08680 0.09373 0.12448 Eigenvalues --- 0.14370 0.15275 0.15698 0.15823 0.15936 Eigenvalues --- 0.15958 0.15991 0.16001 0.16006 0.16007 Eigenvalues --- 0.16026 0.16041 0.16110 0.16908 0.17848 Eigenvalues --- 0.18875 0.19570 0.21209 0.21765 0.22002 Eigenvalues --- 0.22776 0.22902 0.23096 0.23568 0.23907 Eigenvalues --- 0.24401 0.24606 0.24879 0.24933 0.25029 Eigenvalues --- 0.25252 0.25469 0.25929 0.26352 0.26738 Eigenvalues --- 0.29087 0.29297 0.29864 0.30483 0.31657 Eigenvalues --- 0.33343 0.33874 0.34129 0.34477 0.34571 Eigenvalues --- 0.34656 0.34713 0.34985 0.35342 0.35455 Eigenvalues --- 0.35484 0.35520 0.35549 0.35560 0.35594 Eigenvalues --- 0.35661 0.35899 0.36193 0.36279 0.37285 Eigenvalues --- 0.38511 0.39116 0.40700 0.42490 0.42901 Eigenvalues --- 0.43200 0.44349 0.45800 0.45889 0.46216 Eigenvalues --- 0.46791 0.46894 0.47024 0.47513 0.47836 Eigenvalues --- 0.48103 0.48880 0.50387 0.50611 0.51657 Eigenvalues --- 0.53148 0.53536 0.54146 0.56097 0.60320 Eigenvalues --- 0.65124 0.68124 1.29857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.05134600D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04762 0.54760 0.40478 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008583 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 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49335 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61008 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89991 -0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71823 0.00000 0.00001 0.00000 0.00001 2.71824 R33 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56203 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87121 0.00000 0.00001 -0.00000 0.00001 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94493 -0.00000 -0.00001 0.00000 -0.00001 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 0.00000 0.00001 0.00000 0.00001 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 0.00000 1.92048 A25 1.90594 -0.00000 -0.00001 -0.00000 -0.00001 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93743 -0.00000 -0.00000 0.00000 -0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00001 0.00000 0.00001 2.11043 A44 2.24644 0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A52 2.09766 0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 0.00000 -0.00000 2.08685 A55 2.10355 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0.00000 2.07351 A74 2.14072 0.00000 -0.00000 0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07864 0.00000 0.00000 -0.00000 0.00000 2.07865 A79 2.12435 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 -0.00000 0.00000 2.08019 A81 2.07909 -0.00000 -0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 -0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 A85 3.14267 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00053 -0.00000 -0.00001 -0.00000 -0.00001 -0.00054 D2 3.12134 -0.00000 0.00001 -0.00000 0.00001 3.12135 D3 0.00728 0.00000 0.00002 0.00000 0.00002 0.00730 D4 -3.11143 0.00000 0.00001 0.00000 0.00001 -3.11142 D5 1.21173 0.00000 0.00004 -0.00000 0.00004 1.21177 D6 -0.90991 0.00000 0.00003 -0.00000 0.00003 -0.90988 D7 -3.00713 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D115 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13044 0.00000 0.00001 -0.00000 0.00001 3.13045 D122 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000541 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-2.891531D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962865 7.941702 6.658608 2 9 0 -2.021696 10.798220 2.891777 3 9 0 2.340155 9.548738 -0.065743 4 8 0 1.107782 8.410819 4.429565 5 7 0 1.137124 11.162267 5.060779 6 7 0 2.176247 10.890436 5.875289 7 7 0 2.718756 12.534288 4.423051 8 7 0 -0.480994 7.355518 6.489427 9 7 0 3.709319 4.232291 12.048005 10 6 0 3.097577 11.737431 5.457410 11 6 0 1.479986 12.138119 4.199619 12 6 0 -0.086316 10.389877 5.134533 13 6 0 -0.045579 9.171315 4.177170 14 6 0 -1.328651 8.303240 4.362010 15 6 0 -1.298320 7.074215 3.443608 16 6 0 -1.460452 7.856840 5.794852 17 6 0 -2.194786 7.253685 8.031975 18 6 0 -0.875199 7.013583 7.768244 19 6 0 2.936687 4.705242 11.327124 20 6 0 0.108124 6.427774 8.697548 21 6 0 -0.141879 6.379937 10.075015 22 6 0 0.780125 5.813271 10.940729 23 6 0 1.975527 5.291958 10.432131 24 6 0 2.241583 5.342730 9.059772 25 6 0 1.310168 5.908468 8.201746 26 6 0 0.055296 9.666599 2.739412 27 6 0 1.169648 9.361765 1.958932 28 6 0 1.256983 9.855248 0.666158 29 6 0 0.273911 10.652365 0.102181 30 6 0 -0.842612 10.962885 0.872019 31 6 0 -0.929582 10.468173 2.162354 32 1 0 4.074027 11.786712 5.917617 33 1 0 0.802436 12.521190 3.448680 34 1 0 0.991278 7.991017 5.300427 35 1 0 -2.195758 8.921228 4.114659 36 1 0 -2.751480 7.047875 8.934016 37 1 0 -1.055147 6.803871 10.478667 38 1 0 0.585950 5.779273 12.006698 39 1 0 3.170553 4.938173 8.674149 40 1 0 1.505572 5.945773 7.136350 41 1 0 1.963375 8.748346 2.365256 42 1 0 0.385674 11.017504 -0.911567 43 1 0 -1.644747 11.582266 0.488364 44 1 0 -0.932471 11.037371 4.898122 45 1 0 -0.174721 10.048391 6.167505 46 1 0 -0.407987 6.477765 3.652737 47 1 0 -2.184016 6.456665 3.607640 48 1 0 -1.277966 7.380590 2.395340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664640 4.225886 4.798062 0.000000 5 N 5.452980 3.849058 5.507449 2.823076 0.000000 6 N 5.976545 5.150978 6.092855 3.062717 1.347996 7 N 7.640050 5.275474 5.404269 4.426994 2.188767 8 N 2.555761 5.212393 7.465879 2.807294 4.376148 9 N 9.344697 12.640905 13.299703 9.070210 10.171631 10 C 7.251165 5.802720 5.989098 4.010250 2.081228 11 C 6.587523 3.970839 5.063408 3.752890 1.345897 12 C 4.073192 2.990384 5.799841 2.416510 1.448734 13 C 4.022442 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883571 2.439743 3.839578 15 C 3.722831 3.833537 5.628260 2.923687 5.025813 16 C 1.735085 4.170679 7.187052 2.960866 4.267565 17 C 1.717396 6.246225 9.560648 5.022277 5.933518 18 C 2.539891 6.278365 8.839506 4.126894 5.347091 19 C 8.189898 11.526710 12.394061 8.040679 9.175984 20 C 3.985000 7.572576 9.566486 4.811181 6.058081 21 C 4.697756 8.640247 10.910398 6.128397 7.046211 22 C 6.072623 9.873477 11.727311 7.017825 7.956947 23 C 6.756356 10.156460 11.333954 6.819903 8.000929 24 C 6.293371 9.272652 10.048644 5.668993 7.146942 25 C 4.977362 7.950268 9.091964 4.531232 6.123562 26 C 5.238765 2.370164 3.619858 2.354003 2.965825 27 C 6.417258 3.621917 2.346136 2.648047 3.586687 28 C 7.574842 4.073367 1.342717 4.033841 4.586432 29 C 7.798150 3.615651 2.348522 4.944302 5.058936 30 C 6.863500 2.344520 3.606829 4.793038 4.637329 31 C 5.543789 1.354142 4.062138 3.677473 3.626832 32 H 8.053012 6.876821 6.619323 4.733874 3.122419 33 H 6.741872 3.354771 4.852960 4.236806 2.134843 34 H 4.181187 4.770744 5.748196 0.973760 3.183634 35 H 2.831889 2.246962 6.200326 3.357538 4.126197 36 H 2.453791 7.148869 10.638361 6.086180 6.859403 37 H 4.418925 8.628438 11.412579 6.622098 7.290759 38 H 6.772906 10.727136 12.768318 8.038053 8.804897 39 H 7.120563 9.733213 9.916279 5.859248 7.478678 40 H 4.917205 7.348760 8.096174 3.682577 5.626327 41 H 6.584176 4.512205 2.586957 2.259941 3.711543 42 H 8.830675 4.506544 2.587024 5.986981 6.021176 43 H 7.284439 2.556015 4.507962 5.759128 5.368630 44 H 4.099387 2.295436 6.129117 3.358713 2.079730 45 H 3.528889 3.834574 6.740003 2.710516 2.046094 46 H 4.207822 4.674339 5.550699 2.576376 5.129767 47 H 3.481429 4.403170 6.597180 3.915381 5.940056 48 H 4.618353 3.532673 4.883503 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464722 6.428683 0.000000 9 N 9.207803 11.315665 7.629618 0.000000 10 C 1.319421 1.359553 5.750860 10.006862 0.000000 11 C 2.202126 1.319630 5.653489 11.360863 2.087867 12 C 2.432790 3.601824 3.346466 10.005938 3.472366 13 C 3.282605 4.360228 2.972076 10.022139 4.254809 14 C 4.611714 5.855510 2.478427 10.051283 5.708333 15 C 5.705193 6.848985 3.166096 10.353194 6.717507 16 C 4.736535 6.420758 1.301190 8.886271 5.995706 17 C 6.081380 8.065481 2.308009 7.753436 7.398748 18 C 5.284372 7.388166 1.381192 6.860739 6.590724 19 C 8.279941 10.440674 6.489055 1.157718 9.161393 20 C 5.670770 7.897862 2.466489 5.386494 6.901288 21 C 6.584529 8.831985 3.731381 4.830817 7.779402 22 C 7.306535 9.560883 4.876786 3.507953 8.398395 23 C 7.221362 9.439956 5.083080 2.596146 8.218940 24 C 6.397050 8.570027 4.250931 3.509539 7.389312 25 C 5.566193 7.756554 2.869539 4.833136 6.686032 26 C 3.978685 4.260551 4.437490 11.381278 4.575078 27 C 4.322954 4.305406 5.222550 11.599605 4.647586 28 C 5.389963 4.840277 6.571124 12.929735 5.466854 29 C 6.083118 5.309314 7.227447 13.990071 6.150523 30 C 5.843925 5.269011 6.685741 13.817512 6.095148 31 C 4.859049 4.763397 5.349150 12.575044 5.355971 32 H 2.099207 2.151594 6.380490 9.735704 1.080589 33 H 3.230347 2.149850 6.130049 12.292445 3.149119 34 H 3.184533 4.939158 1.996287 8.188136 4.300786 35 H 5.108035 6.107516 3.321352 10.945046 6.144378 36 H 6.957268 8.965099 3.350487 7.704957 8.263788 37 H 6.952195 9.151530 4.067924 5.637018 8.173014 38 H 8.139240 10.377417 5.836369 3.485727 9.203320 39 H 6.652196 8.716474 4.893911 3.488759 7.522144 40 H 5.146822 7.227886 2.520385 5.649502 6.236716 41 H 4.117547 4.374754 4.992363 10.825835 4.447748 42 H 7.020236 6.016815 8.302768 15.001208 6.959640 43 H 6.640601 5.952165 7.431855 14.707598 6.870599 44 H 3.261989 3.974659 4.036350 10.907619 4.128459 45 H 2.514256 4.194641 2.729285 9.137454 3.750337 46 H 5.575811 6.859400 2.970284 9.616386 6.573425 47 H 6.619097 7.851087 3.465965 10.531809 7.694373 48 H 6.029979 6.829787 4.171011 11.311885 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550550 1.534563 0.000000 16 C 5.433259 2.956442 2.519247 1.506546 2.483372 17 C 7.214471 4.761986 4.812059 3.914128 4.678565 18 C 6.674043 4.354093 4.270818 3.670322 4.345709 19 C 10.400528 8.933186 8.942123 8.924770 9.257276 20 C 7.397392 5.332085 5.290034 4.937468 5.477212 21 C 8.384950 6.363259 6.525768 6.143774 6.767196 22 C 9.270171 7.443651 7.596313 7.343462 7.881417 23 C 9.271445 7.635740 7.632747 7.538687 7.920479 24 C 8.389185 6.804432 6.612789 6.601527 6.860776 25 C 7.406376 5.607226 5.355505 5.238499 5.550050 26 C 3.204740 2.505951 1.524018 2.531182 3.008093 27 C 3.581220 3.566357 2.536460 3.624467 3.678045 28 C 4.212668 4.696451 3.806789 4.770069 4.688065 29 C 4.522287 5.052052 4.347542 5.121790 5.142004 30 C 4.224755 4.366847 3.843047 4.414746 4.684281 31 C 3.570040 3.090482 2.553975 3.112021 3.646441 32 H 3.131142 4.457894 5.180792 6.613881 7.562437 33 H 1.081539 2.859105 3.531500 4.813191 5.838042 34 H 4.318457 2.635006 1.931291 2.521940 3.087161 35 H 4.885356 2.765288 2.165576 1.093144 2.160361 36 H 8.138206 5.719103 5.870134 4.950113 5.679520 37 H 8.620183 6.508290 6.806826 6.303682 7.044450 38 H 10.108646 8.302787 8.556068 8.275106 8.863062 39 H 8.643996 7.270292 6.963176 7.082448 7.203615 40 H 6.853481 5.127518 4.644022 4.613831 4.771953 41 H 3.884471 3.816379 2.738217 3.875897 3.821546 42 H 5.345795 6.096886 5.430437 6.173877 6.111703 43 H 4.883272 5.043549 4.687996 5.084984 5.401481 44 H 2.742171 1.091383 2.188267 2.814222 4.237459 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991922 4.195689 2.767957 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715896 3.025207 2.502091 3.721552 1.400788 22 C 5.972973 4.402924 3.774322 2.455156 2.420963 23 C 6.315769 5.196214 4.264614 1.438428 2.790350 24 C 5.539450 4.938571 3.764853 2.455697 2.420779 25 C 4.155193 3.758076 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761377 10.327937 6.781752 27 C 4.888406 7.255706 6.591166 10.609839 7.425906 28 C 6.138534 8.540381 7.941088 11.958268 8.807422 29 C 6.574913 8.973690 8.563276 12.979137 9.578882 30 C 5.853506 8.176277 7.947073 12.757368 9.094505 31 C 4.505100 6.810736 6.585070 11.495757 7.753091 32 H 6.788919 8.019779 7.120562 8.983514 7.223199 33 H 5.690462 7.598457 7.197696 11.301061 8.072323 34 H 2.504683 4.260987 3.244877 7.134565 3.842410 35 H 2.120529 4.257471 4.328009 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817794 2.736314 2.724473 4.588993 2.160332 38 H 6.862294 5.069991 4.650051 2.672326 3.405782 39 H 6.185077 5.878847 4.636389 2.673430 3.405574 40 H 3.774797 4.025597 2.684694 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879733 6.994636 42 H 7.640291 10.040520 9.641592 14.004924 10.652593 43 H 6.486261 8.714655 8.629120 13.629443 9.850484 44 H 3.346441 5.072549 4.942848 9.818264 6.063567 45 H 2.568048 3.920113 3.501869 8.053060 4.426057 46 H 2.756481 4.792955 4.176456 8.557155 5.071389 47 H 2.695910 4.495564 4.397020 9.427594 5.582285 48 H 3.437557 5.712120 5.400464 10.232182 6.522800 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040653 9.090386 9.055535 7.963833 6.747988 27 C 8.745411 9.665207 9.434399 8.229436 7.135666 28 C 10.127251 11.051325 10.803433 9.580449 8.506761 29 C 10.857437 11.880539 11.761689 10.597282 9.443587 30 C 10.304833 11.425004 11.467217 10.398927 9.160048 31 C 8.941161 10.082216 10.179493 9.159739 7.891872 32 H 8.018169 8.471330 8.183298 7.399722 6.885485 33 H 9.083780 10.056216 10.119612 9.224196 8.159505 34 H 5.164912 6.049807 5.881161 4.765433 3.585575 35 H 6.797236 8.069108 8.395336 7.546507 6.170293 36 H 2.925413 4.245395 5.260436 5.277690 4.281525 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335577 9.140759 8.776175 7.516127 6.523511 42 H 11.936932 12.950543 12.805820 11.622180 10.488537 43 H 11.010301 12.182497 12.310681 11.291784 10.020966 44 H 7.008349 8.169290 8.490670 7.734525 6.499923 45 H 5.359783 6.452258 6.740494 6.028845 4.845822 46 H 6.428533 7.414040 7.283369 6.127361 4.895880 47 H 6.782563 7.935634 8.076635 7.110030 5.797901 48 H 7.827478 8.928376 8.918386 7.807352 6.525329 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544913 5.476036 6.264512 7.038957 7.092960 33 H 3.034793 3.512287 3.880243 3.869224 3.431279 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019570 4.063753 36 H 7.287580 8.329533 9.607632 10.007329 9.163344 37 H 8.326126 9.169429 10.532910 11.146693 10.470447 38 H 10.063573 10.683285 12.069454 12.867087 12.364939 39 H 8.202680 8.286491 9.589959 10.701456 10.643114 40 H 5.939774 6.211884 7.563675 8.552691 8.362250 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983140 4.909241 4.960306 4.027795 45 H 3.456949 4.471116 5.687874 6.111809 5.415215 46 H 3.349248 3.698022 4.806160 5.522565 5.295054 47 H 4.008992 4.733382 5.660668 5.994460 5.439577 48 H 2.668672 3.179044 3.942077 4.286189 3.916998 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928647 4.897663 0.000000 35 H 2.794233 7.125437 4.732064 3.525413 0.000000 36 H 7.802125 8.839840 8.525046 5.301011 5.200430 37 H 9.088671 8.481763 9.249815 5.693095 6.803292 38 H 11.008803 9.237582 10.896789 7.073201 8.938348 39 H 9.476048 7.437554 9.508715 5.044908 8.090177 40 H 7.150015 6.496063 7.571620 2.796093 5.628836 41 H 3.371672 5.128917 4.093402 3.183355 4.515383 42 H 3.388311 7.799576 4.631039 6.936516 6.026700 43 H 2.134222 7.888153 3.953954 6.557564 4.531529 44 H 2.794355 5.163903 2.704165 3.625318 2.586072 45 H 4.097227 4.597397 3.802839 2.518763 3.093422 46 H 4.291464 7.307739 6.166827 2.638704 3.062679 47 H 4.444621 8.538647 6.761851 3.911810 2.516202 48 H 3.115899 7.775871 5.644764 3.736525 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307170 0.000000 38 H 4.710538 2.465336 0.000000 39 H 6.291967 4.959199 4.300408 0.000000 40 H 4.750655 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872423 10.181852 7.468389 5.552237 42 H 11.069561 12.229804 13.941333 11.687591 9.578392 43 H 9.649590 11.089943 13.089032 11.590434 9.267701 44 H 5.959304 7.005715 8.971346 8.263982 6.072733 45 H 4.826630 5.467008 7.273250 6.602155 4.538009 46 H 5.805935 6.864290 8.441829 6.355382 4.010023 47 H 5.389047 6.971794 8.869936 7.526404 5.130874 48 H 6.710903 8.106937 9.920514 8.073300 5.681897 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957382 4.500024 0.000000 45 H 4.551777 7.167042 6.063530 1.778651 0.000000 46 H 3.526543 6.486293 6.131783 4.755636 4.373539 47 H 4.898589 6.915764 6.024324 4.920831 4.846717 48 H 3.518231 5.189458 4.628733 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722632 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455028714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000054 0.000030 -0.000039 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000017 -0.000003680 -0.000001784 2 9 -0.000001035 -0.000001550 -0.000000419 3 9 0.000001620 0.000003776 0.000001248 4 8 0.000000610 0.000001063 0.000000315 5 7 -0.000002361 0.000000996 0.000001154 6 7 -0.000002586 0.000001671 0.000001601 7 7 -0.000003529 0.000002716 0.000002355 8 7 0.000000635 -0.000001130 -0.000000681 9 7 0.000001205 0.000001289 0.000000237 10 6 -0.000003216 0.000002760 0.000002414 11 6 -0.000003112 0.000001520 0.000001755 12 6 -0.000001763 -0.000000318 0.000000433 13 6 -0.000000055 0.000000079 0.000000004 14 6 0.000000733 -0.000001308 -0.000000843 15 6 0.000002393 -0.000000965 -0.000001225 16 6 0.000000552 -0.000001899 -0.000001076 17 6 0.000000112 -0.000003411 -0.000001638 18 6 0.000000478 -0.000001969 -0.000000983 19 6 0.000001068 0.000000690 0.000000025 20 6 0.000000565 -0.000001274 -0.000000820 21 6 -0.000000013 -0.000001931 -0.000000939 22 6 0.000000042 -0.000001261 -0.000000632 23 6 0.000000899 0.000000061 -0.000000294 24 6 0.000001479 0.000000758 -0.000000191 25 6 0.000001259 0.000000081 -0.000000354 26 6 0.000000109 0.000000595 0.000000197 27 6 0.000000812 0.000001932 0.000000678 28 6 0.000000881 0.000002459 0.000000904 29 6 0.000000429 0.000001674 0.000000620 30 6 -0.000000265 0.000000280 0.000000285 31 6 -0.000000400 -0.000000203 0.000000043 32 1 -0.000003459 0.000003606 0.000002811 33 1 -0.000003031 0.000001112 0.000001499 34 1 0.000000597 0.000000714 0.000000129 35 1 0.000000236 -0.000002095 -0.000001069 36 1 -0.000000165 -0.000004199 -0.000001919 37 1 -0.000000642 -0.000002993 -0.000001194 38 1 -0.000000340 -0.000001838 -0.000000742 39 1 0.000002081 0.000001810 0.000000192 40 1 0.000001804 0.000000631 -0.000000255 41 1 0.000001233 0.000002612 0.000000834 42 1 0.000000506 0.000002092 0.000000826 43 1 -0.000000714 -0.000000384 0.000000040 44 1 -0.000002241 -0.000001101 0.000000206 45 1 -0.000001848 -0.000000732 0.000000244 46 1 0.000002912 -0.000000168 -0.000000999 47 1 0.000002947 -0.000001926 -0.000001856 48 1 0.000002594 -0.000000641 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004199 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000025 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 38 73 77 96 97 DE= -2.64D-10 DEPred=-2.89D-10 R= 9.14D-01 Trust test= 9.14D-01 RLast= 3.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00148 0.00269 0.00389 0.00461 Eigenvalues --- 0.00718 0.00860 0.00996 0.01343 0.01597 Eigenvalues --- 0.01702 0.01830 0.01931 0.02095 0.02103 Eigenvalues --- 0.02145 0.02152 0.02160 0.02193 0.02201 Eigenvalues --- 0.02210 0.02214 0.02224 0.02233 0.02239 Eigenvalues --- 0.02266 0.02275 0.02288 0.02311 0.02415 Eigenvalues --- 0.02496 0.02964 0.03497 0.04420 0.04605 Eigenvalues --- 0.04997 0.05147 0.05439 0.05530 0.05663 Eigenvalues --- 0.05894 0.06114 0.06572 0.06870 0.07580 Eigenvalues --- 0.07928 0.08362 0.08821 0.09463 0.12302 Eigenvalues --- 0.14470 0.15201 0.15741 0.15790 0.15935 Eigenvalues --- 0.15966 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16026 0.16056 0.16151 0.17143 0.17631 Eigenvalues --- 0.18861 0.19540 0.20991 0.21799 0.21994 Eigenvalues --- 0.22696 0.22907 0.23036 0.23589 0.23763 Eigenvalues --- 0.24361 0.24606 0.24896 0.24949 0.25063 Eigenvalues --- 0.25365 0.25497 0.25939 0.26403 0.26846 Eigenvalues --- 0.29095 0.29341 0.29881 0.30509 0.31767 Eigenvalues --- 0.33213 0.33609 0.34345 0.34563 0.34649 Eigenvalues --- 0.34701 0.34831 0.35038 0.35345 0.35462 Eigenvalues --- 0.35499 0.35546 0.35562 0.35567 0.35599 Eigenvalues --- 0.35687 0.35899 0.36135 0.36350 0.37655 Eigenvalues --- 0.38700 0.39679 0.40863 0.42511 0.42989 Eigenvalues --- 0.43661 0.44205 0.45800 0.45839 0.46414 Eigenvalues --- 0.46457 0.46933 0.47369 0.47566 0.47909 Eigenvalues --- 0.48075 0.49635 0.50331 0.51685 0.52085 Eigenvalues --- 0.53335 0.54000 0.54373 0.56236 0.60251 Eigenvalues --- 0.65218 0.67990 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.43785125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30123746D-03 Quartic linear search produced a step of 0.05156. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 -0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 -0.00000 0.00000 -0.00000 1.93153 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 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0.00000 0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.644250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962878 7.941661 6.658589 2 9 0 -2.021700 10.798223 2.891784 3 9 0 2.340155 9.548766 -0.065742 4 8 0 1.107773 8.410800 4.429551 5 7 0 1.137129 11.162242 5.060790 6 7 0 2.176243 10.890405 5.875309 7 7 0 2.718774 12.534254 4.423078 8 7 0 -0.480999 7.355511 6.489418 9 7 0 3.709343 4.232363 12.048018 10 6 0 3.097581 11.737396 5.457440 11 6 0 1.480004 12.138093 4.199635 12 6 0 -0.086317 10.389858 5.134535 13 6 0 -0.045586 9.171304 4.177164 14 6 0 -1.328660 8.303231 4.362000 15 6 0 -1.298333 7.074212 3.443592 16 6 0 -1.460460 7.856823 5.794841 17 6 0 -2.194796 7.253652 8.031958 18 6 0 -0.875204 7.013568 7.768233 19 6 0 2.936705 4.705296 11.327132 20 6 0 0.108123 6.427774 8.697540 21 6 0 -0.141864 6.379979 10.075012 22 6 0 0.780146 5.813329 10.940730 23 6 0 1.975537 5.291991 10.432133 24 6 0 2.241576 5.342722 9.059768 25 6 0 1.310156 5.908443 8.201738 26 6 0 0.055289 9.666598 2.739409 27 6 0 1.169642 9.361769 1.958928 28 6 0 1.256982 9.855270 0.666161 29 6 0 0.273915 10.652398 0.102192 30 6 0 -0.842610 10.962910 0.872031 31 6 0 -0.929585 10.468182 2.162359 32 1 0 4.074027 11.786671 5.917655 33 1 0 0.802464 12.521168 3.448688 34 1 0 0.991271 7.991000 5.300415 35 1 0 -2.195765 8.921222 4.114655 36 1 0 -2.751490 7.047832 8.933997 37 1 0 -1.055122 6.803935 10.478663 38 1 0 0.585985 5.779365 12.006704 39 1 0 3.170539 4.938146 8.674146 40 1 0 1.505548 5.945717 7.136339 41 1 0 1.963367 8.748344 2.365246 42 1 0 0.385680 11.017550 -0.911551 43 1 0 -1.644742 11.582299 0.488382 44 1 0 -0.932467 11.037359 4.898127 45 1 0 -0.174724 10.048366 6.167505 46 1 0 -0.408006 6.477753 3.652723 47 1 0 -2.184034 6.456667 3.607615 48 1 0 -1.277970 7.380592 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820227 0.000000 3 F 8.713299 5.416076 0.000000 4 O 4.664644 4.225887 4.798061 0.000000 5 N 5.452995 3.849064 5.507441 2.823075 0.000000 6 N 5.976553 5.150985 6.092860 3.062724 1.347996 7 N 7.640065 5.275486 5.404257 4.426990 2.188766 8 N 2.555761 5.212389 7.465882 2.807291 4.376130 9 N 9.344697 12.640886 13.299699 9.070200 10.171571 10 C 7.251174 5.802730 5.989101 4.010253 2.081227 11 C 6.587541 3.970850 5.063390 3.752883 1.345897 12 C 4.073207 2.990385 5.799835 2.416510 1.448735 13 C 4.022448 2.864279 4.882263 1.404387 2.478597 14 C 2.841782 2.977722 5.883576 2.439742 3.839578 15 C 3.722820 3.833538 5.628272 2.923685 5.025813 16 C 1.735085 4.170680 7.187056 2.960866 4.267563 17 C 1.717396 6.246227 9.560653 5.022279 5.933518 18 C 2.539891 6.278361 8.839509 4.126894 5.347076 19 C 8.189898 11.526693 12.394057 8.040670 9.175929 20 C 3.985000 7.572568 9.566487 4.811177 6.058051 21 C 4.697757 8.640222 10.910386 6.128381 7.046154 22 C 6.072624 9.873452 11.727299 7.017809 7.956884 23 C 6.756355 10.156444 11.333952 6.819895 8.000881 24 C 6.293369 9.272651 10.048655 5.668997 7.146918 25 C 4.977359 7.950272 9.091979 4.531241 6.123552 26 C 5.238770 2.370164 3.619858 2.354003 2.965828 27 C 6.417262 3.621917 2.346136 2.648047 3.586685 28 C 7.574848 4.073366 1.342718 4.033840 4.586426 29 C 7.798158 3.615651 2.348522 4.944301 5.058930 30 C 6.863508 2.344520 3.606829 4.793037 4.637327 31 C 5.543796 1.354142 4.062138 3.677473 3.626834 32 H 8.053019 6.876832 6.619333 4.733880 3.122419 33 H 6.741895 3.354785 4.852926 4.236795 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183625 35 H 2.831891 2.246964 6.200331 3.357537 4.126200 36 H 2.453792 7.148872 10.638366 6.086183 6.859406 37 H 4.418927 8.628403 11.412558 6.622075 7.290689 38 H 6.772908 10.727103 12.768299 8.038032 8.804819 39 H 7.120560 9.733219 9.916300 5.859259 7.478667 40 H 4.917201 7.348778 8.096203 3.682602 5.626346 41 H 6.584180 4.512206 2.586957 2.259941 3.711540 42 H 8.830683 4.506544 2.587024 5.986981 6.021169 43 H 7.284448 2.556014 4.507961 5.759128 5.368628 44 H 4.099407 2.295437 6.129108 3.358714 2.079731 45 H 3.528905 3.834574 6.739999 2.710517 2.046092 46 H 4.207806 4.674344 5.550719 2.576377 5.129768 47 H 3.481415 4.403167 6.597190 3.915382 5.940057 48 H 4.618347 3.532677 4.883510 3.300178 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464699 6.428662 0.000000 9 N 9.207728 11.315579 7.629617 0.000000 10 C 1.319421 1.359553 5.750837 10.006772 0.000000 11 C 2.202126 1.319630 5.653471 11.360794 2.087867 12 C 2.432790 3.601825 3.346452 10.005899 3.472367 13 C 3.282610 4.360229 2.972071 10.022124 4.254813 14 C 4.611715 5.855511 2.478428 10.051284 5.708335 15 C 5.705195 6.848986 3.166105 10.353215 6.717509 16 C 4.736529 6.420755 1.301190 8.886270 5.995701 17 C 6.081372 8.065479 2.308009 7.753436 7.398740 18 C 5.284350 7.388147 1.381191 6.860739 6.590701 19 C 8.279870 10.440596 6.489054 1.157718 9.161310 20 C 5.670730 7.897825 2.466488 5.386494 6.901246 21 C 6.584457 8.831915 3.731375 4.830817 7.779325 22 C 7.306455 9.560801 4.876781 3.507953 8.398306 23 C 7.221299 9.439890 5.083078 2.596147 8.218868 24 C 6.397018 8.569992 4.250934 3.509540 7.389274 25 C 5.566177 7.756536 2.869544 4.833137 6.686012 26 C 3.978695 4.260557 4.437487 11.381266 4.575088 27 C 4.322963 4.305404 5.222550 11.599596 4.647595 28 C 5.389969 4.840270 6.571126 12.929726 5.466860 29 C 6.083122 5.309310 7.227448 13.990060 6.150528 30 C 5.843930 5.269014 6.685740 13.817497 6.095154 31 C 4.859057 4.763405 5.349148 12.575028 5.355980 32 H 2.099207 2.151593 6.380466 9.735600 1.080589 33 H 3.230348 2.149849 6.130035 12.292384 3.149118 34 H 3.184527 4.939145 1.996285 8.188126 4.300777 35 H 5.108037 6.107522 3.321351 10.945042 6.144381 36 H 6.957261 8.965099 3.350487 7.704956 8.263781 37 H 6.952109 9.151446 4.067914 5.637019 8.172922 38 H 8.139144 10.377317 5.836363 3.485726 9.203212 39 H 6.652180 8.716452 4.893917 3.488760 7.522122 40 H 5.146840 7.227899 2.520396 5.649503 6.236731 41 H 4.117557 4.374749 4.992364 10.825830 4.447756 42 H 7.020239 6.016809 8.302771 15.001197 6.959644 43 H 6.640604 5.952169 7.431855 14.707581 6.870605 44 H 3.261987 3.974661 4.036339 10.907580 4.128459 45 H 2.514250 4.194639 2.729267 9.137412 3.750333 46 H 5.575816 6.859402 2.970291 9.616409 6.573430 47 H 6.619100 7.851088 3.465983 10.531848 7.694375 48 H 6.029980 6.829786 4.171017 11.311900 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336131 1.550191 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825260 3.914305 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483372 17 C 7.214473 4.761989 4.812061 3.914128 4.678563 18 C 6.674028 4.354083 4.270815 3.670323 4.345714 19 C 10.400465 8.933150 8.942110 8.924771 9.257295 20 C 7.397362 5.332066 5.290027 4.937468 5.477223 21 C 8.384891 6.363217 6.525748 6.143768 6.767209 22 C 9.270103 7.443607 7.596292 7.343457 7.881433 23 C 9.271392 7.635708 7.632735 7.538686 7.920495 24 C 8.389158 6.804420 6.612789 6.601532 6.860791 25 C 7.406364 5.607223 5.355511 5.238506 5.550062 26 C 3.204740 2.505950 1.524018 2.531183 3.008095 27 C 3.581210 3.566354 2.536460 3.624469 3.678050 28 C 4.212654 4.696446 3.806788 4.770073 4.688075 29 C 4.522276 5.052046 4.347541 5.121796 5.142016 30 C 4.224752 4.366842 3.843046 4.414751 4.684291 31 C 3.570043 3.090480 2.553974 3.112024 3.646446 32 H 3.131142 4.457894 5.180798 6.613882 7.562441 33 H 1.081539 2.859107 3.531495 4.813192 5.838040 34 H 4.318445 2.635002 1.931290 2.521941 3.087163 35 H 4.885362 2.765289 2.165576 1.093144 2.160361 36 H 8.138211 5.719108 5.870137 4.950114 5.679517 37 H 8.620110 6.508235 6.806797 6.303671 7.044460 38 H 10.108562 8.302731 8.556041 8.275099 8.863079 39 H 8.643981 7.270290 6.963184 7.082456 7.203630 40 H 6.853496 5.127538 4.644044 4.613844 4.771962 41 H 3.884459 3.816377 2.738217 3.875899 3.821549 42 H 5.345782 6.096880 5.430436 6.173883 6.111717 43 H 4.883271 5.043544 4.687996 5.084989 5.401492 44 H 2.742175 1.091383 2.188266 2.814224 4.237460 45 H 3.313246 1.091540 2.178847 2.763496 4.186621 46 H 5.991923 4.195690 2.767960 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787553 4.240164 2.810759 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474347 4.228777 0.000000 21 C 4.715891 3.025211 2.502090 3.721552 1.400788 22 C 5.972969 4.402926 3.774321 2.455156 2.420962 23 C 6.315767 5.196213 4.264613 1.438429 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327926 6.781747 27 C 4.888408 7.255709 6.591166 10.609831 7.425904 28 C 6.138537 8.540384 7.941090 11.958261 8.807421 29 C 6.574918 8.973695 8.563278 12.979128 9.578880 30 C 5.853509 8.176281 7.947072 12.757354 9.094501 31 C 4.505102 6.810738 6.585069 11.495743 7.753085 32 H 6.788913 8.019768 7.120536 8.983419 7.223153 33 H 5.690464 7.598464 7.197687 11.301006 8.072299 34 H 2.504684 4.260990 3.244877 7.134556 3.842406 35 H 2.120529 4.257471 4.328008 9.804902 5.703335 36 H 3.489345 1.079789 2.209214 6.600767 2.935604 37 H 4.817786 2.736323 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673431 3.405573 40 H 3.774804 4.025589 2.684693 4.598870 2.150006 41 H 4.927425 7.185823 6.345014 9.879728 6.994636 42 H 7.640296 10.040525 9.641595 14.004915 10.652592 43 H 6.486265 8.714659 8.629120 13.629429 9.850479 44 H 3.346443 5.072555 4.942841 9.818229 6.063550 45 H 2.568046 3.920115 3.501857 8.053021 4.426033 46 H 2.756476 4.792947 4.176457 8.557176 5.071397 47 H 2.695914 4.495566 4.397035 9.427630 5.582308 48 H 3.437557 5.712119 5.400468 10.232197 6.522808 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090367 9.055525 7.963837 6.747996 27 C 8.745396 9.665191 9.434393 8.229443 7.135677 28 C 10.127236 11.051309 10.803427 9.580457 8.506773 29 C 10.857420 11.880521 11.761682 10.597289 9.443598 30 C 10.304813 11.424982 11.467206 10.398931 9.160057 31 C 8.941140 10.082194 10.179481 9.159741 7.891879 32 H 8.018084 8.471231 8.183216 7.399678 6.885462 33 H 9.083729 10.056157 10.119565 9.224173 8.159496 34 H 5.164897 6.049792 5.881153 4.765436 3.585583 35 H 6.797227 8.069099 8.395333 7.546510 6.170297 36 H 2.925422 4.245401 5.260435 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335565 9.140747 8.776172 7.516136 6.523524 42 H 11.936915 12.950525 12.805813 11.622187 10.488549 43 H 11.010279 12.182474 12.310669 11.291787 10.020974 44 H 7.008308 8.169246 8.490640 7.734514 6.499922 45 H 5.359735 6.452209 6.740458 6.028830 4.845816 46 H 6.428545 7.414056 7.283386 6.127375 4.895889 47 H 6.782593 7.935668 8.076667 7.110055 5.797920 48 H 7.827486 8.928387 8.918398 7.807363 6.525338 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432184 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544926 5.476050 6.264523 7.038966 7.092970 33 H 3.034785 3.512266 3.880214 3.869199 3.431267 34 H 3.200381 3.616125 5.002241 5.883805 5.639676 35 H 2.741192 4.020847 4.968503 5.019576 4.063758 36 H 7.287583 8.329536 9.607636 10.007334 9.163348 37 H 8.326097 9.169405 10.532885 11.146665 10.470416 38 H 10.063547 10.683262 12.069431 12.867060 12.364908 39 H 8.202691 8.286507 9.589976 10.701472 10.643126 40 H 5.939798 6.211911 7.563702 8.552718 8.362274 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405269 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983135 4.909233 4.960297 4.027787 45 H 3.456948 4.471114 5.687869 6.111804 5.415210 46 H 3.349256 3.698035 4.806179 5.522584 5.295069 47 H 4.008991 4.733386 5.660676 5.994469 5.439584 48 H 2.668670 3.179043 3.942084 4.286202 3.917011 31 32 33 34 35 31 C 0.000000 32 H 6.393496 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928640 4.897649 0.000000 35 H 2.794236 7.125441 4.732072 3.525413 0.000000 36 H 7.802128 8.839830 8.525057 5.301013 5.200431 37 H 9.088639 8.481663 9.249753 5.693075 6.803276 38 H 11.008773 9.237461 10.896716 7.073182 8.938335 39 H 9.476058 7.437528 9.508702 5.044917 8.090184 40 H 7.150037 6.496077 7.571635 2.796119 5.628848 41 H 3.371673 5.128931 4.093378 3.183356 4.515385 42 H 3.388312 7.799584 4.631012 6.936517 6.026707 43 H 2.134222 7.888161 3.953948 6.557564 4.531535 44 H 2.794351 5.163903 2.704173 3.625315 2.586076 45 H 4.097225 4.597392 3.802843 2.518759 3.093421 46 H 4.291474 7.307745 6.166825 2.638707 3.062679 47 H 4.444622 8.538651 6.761849 3.911817 2.516199 48 H 3.115904 7.775874 5.644759 3.736521 2.484348 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750642 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872403 10.181833 7.468406 5.552265 42 H 11.069567 12.229777 13.941306 11.687608 9.578420 43 H 9.649595 11.089911 13.089000 11.590445 9.267724 44 H 5.959313 7.005662 8.971291 8.263981 6.072753 45 H 4.826635 5.466947 7.273190 6.602150 4.538027 46 H 5.805925 6.864300 8.441846 6.355397 4.010029 47 H 5.389047 6.971824 8.869974 7.526427 5.130885 48 H 6.710902 8.106943 9.920526 8.073311 5.681904 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476710 5.957371 4.500016 0.000000 45 H 4.551776 7.167036 6.063525 1.778652 0.000000 46 H 3.526554 6.486315 6.131798 4.755639 4.373537 47 H 4.898592 6.915775 6.024330 4.920832 4.846717 48 H 3.518226 5.189473 4.628747 4.444698 4.750106 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9462688850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000063 -0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3581 3415. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000132 -0.000003529 -0.000001530 2 9 -0.000001216 -0.000001531 -0.000000261 3 9 0.000001365 0.000003790 0.000001466 4 8 0.000000479 0.000001371 0.000000253 5 7 -0.000002908 0.000000586 0.000001246 6 7 -0.000002477 0.000001923 0.000001685 7 7 -0.000003760 0.000002805 0.000002693 8 7 0.000000896 -0.000001203 -0.000000947 9 7 0.000001270 0.000001142 0.000000276 10 6 -0.000002977 0.000002608 0.000002095 11 6 -0.000002718 0.000001674 0.000001317 12 6 -0.000001526 0.000000007 0.000000475 13 6 0.000000297 -0.000000443 0.000000208 14 6 0.000000620 -0.000001226 -0.000000922 15 6 0.000002401 -0.000001160 -0.000001388 16 6 0.000000269 -0.000001991 -0.000001072 17 6 -0.000000197 -0.000003394 -0.000001528 18 6 0.000000291 -0.000001728 -0.000001351 19 6 0.000000683 0.000000992 -0.000000296 20 6 0.000000495 -0.000001182 -0.000000573 21 6 -0.000000145 -0.000002087 -0.000000619 22 6 0.000000307 -0.000001383 -0.000000661 23 6 0.000000996 -0.000000033 -0.000000098 24 6 0.000001559 0.000000698 0.000000064 25 6 0.000001705 0.000000142 -0.000000510 26 6 0.000000291 0.000000735 0.000000397 27 6 0.000000707 0.000002074 0.000000632 28 6 0.000001327 0.000002424 0.000000428 29 6 0.000000167 0.000001557 0.000000939 30 6 -0.000000334 0.000000331 -0.000000010 31 6 -0.000000186 -0.000000209 -0.000000128 32 1 -0.000003523 0.000003535 0.000002857 33 1 -0.000003164 0.000001056 0.000001564 34 1 0.000000635 0.000000675 0.000000203 35 1 0.000000305 -0.000002150 -0.000001063 36 1 -0.000000162 -0.000004246 -0.000001953 37 1 -0.000000643 -0.000003028 -0.000001268 38 1 -0.000000383 -0.000001871 -0.000000836 39 1 0.000002043 0.000001842 0.000000192 40 1 0.000001736 0.000000652 -0.000000305 41 1 0.000001250 0.000002603 0.000000892 42 1 0.000000565 0.000002091 0.000000774 43 1 -0.000000703 -0.000000401 0.000000075 44 1 -0.000002190 -0.000001134 0.000000275 45 1 -0.000002002 -0.000000724 0.000000230 46 1 0.000002896 -0.000000155 -0.000001007 47 1 0.000002978 -0.000001910 -0.000001823 48 1 0.000002550 -0.000000594 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004246 RMS 0.000001591 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 0.000000107 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 58 73 77 96 98 DE= -2.32D-11 DEPred=-7.64D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00022 0.00249 0.00306 0.00401 0.00502 Eigenvalues --- 0.00721 0.00957 0.01103 0.01420 0.01622 Eigenvalues --- 0.01701 0.01833 0.01945 0.02089 0.02107 Eigenvalues --- 0.02150 0.02154 0.02183 0.02190 0.02201 Eigenvalues --- 0.02208 0.02214 0.02229 0.02235 0.02240 Eigenvalues --- 0.02265 0.02279 0.02289 0.02314 0.02404 Eigenvalues --- 0.02502 0.03027 0.03417 0.04396 0.04628 Eigenvalues --- 0.05028 0.05233 0.05369 0.05553 0.05660 Eigenvalues --- 0.05913 0.06096 0.06609 0.07022 0.07697 Eigenvalues --- 0.08374 0.08627 0.08839 0.09392 0.12382 Eigenvalues --- 0.14146 0.15297 0.15742 0.15760 0.15929 Eigenvalues --- 0.15968 0.15986 0.16001 0.16005 0.16009 Eigenvalues --- 0.16029 0.16041 0.16045 0.17274 0.17511 Eigenvalues --- 0.18825 0.19779 0.21395 0.21919 0.22042 Eigenvalues --- 0.22480 0.22947 0.22960 0.23472 0.23993 Eigenvalues --- 0.24319 0.24585 0.24762 0.24910 0.24971 Eigenvalues --- 0.25186 0.25640 0.25941 0.26630 0.27503 Eigenvalues --- 0.28735 0.29381 0.30048 0.30448 0.31960 Eigenvalues --- 0.33368 0.33770 0.34378 0.34548 0.34581 Eigenvalues --- 0.34674 0.34752 0.35051 0.35330 0.35424 Eigenvalues --- 0.35481 0.35502 0.35554 0.35572 0.35619 Eigenvalues --- 0.35722 0.35803 0.36168 0.36215 0.36539 Eigenvalues --- 0.38612 0.39262 0.41192 0.42503 0.42992 Eigenvalues --- 0.43763 0.44177 0.45759 0.45837 0.46248 Eigenvalues --- 0.46605 0.46925 0.47430 0.47601 0.48001 Eigenvalues --- 0.48055 0.49502 0.50310 0.52273 0.52647 Eigenvalues --- 0.53205 0.53738 0.54064 0.56377 0.60608 Eigenvalues --- 0.65176 0.68415 1.30158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.69614483D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63950 0.36050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 -0.00000 0.00000 2.08747 A61 2.09254 0.00000 -0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 -0.00000 0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A73 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-0.00001 -0.00000 -0.90989 D7 -3.00711 0.00000 0.00000 -0.00001 -0.00000 -3.00712 D8 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 -0.00000 -0.00000 0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 -0.00000 0.00000 0.00000 -0.00847 D11 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D12 -3.07727 -0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 0.00000 0.00000 -0.00000 -0.00000 0.07165 D14 -1.57958 0.00000 0.00000 0.00001 0.00001 -1.57957 D15 2.56552 0.00000 0.00000 0.00001 0.00001 2.56553 D16 0.51206 0.00000 0.00000 0.00001 0.00001 0.51207 D17 1.48216 0.00000 0.00000 0.00001 0.00001 1.48217 D18 -0.65593 0.00000 0.00000 0.00001 0.00001 -0.65591 D19 -2.70938 -0.00000 0.00000 0.00001 0.00001 -2.70937 D20 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 -0.00000 -0.00000 0.00000 0.00000 3.13160 D22 -0.00152 -0.00000 -0.00000 0.00000 -0.00000 -0.00152 D23 -3.13632 -0.00000 -0.00000 0.00000 -0.00000 -3.13632 D24 0.00590 0.00000 0.00000 -0.00000 -0.00000 0.00590 D25 3.13979 0.00000 -0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D27 -3.12795 0.00000 0.00000 0.00000 0.00000 -3.12794 D28 0.01236 -0.00000 -0.00000 -0.00000 -0.00000 0.01236 D29 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D30 0.93780 0.00000 0.00000 0.00001 0.00001 0.93781 D31 3.06598 0.00000 0.00000 0.00001 0.00001 3.06599 D32 -1.10171 0.00000 0.00000 0.00001 0.00001 -1.10171 D33 3.06018 -0.00000 0.00000 0.00000 0.00001 3.06019 D34 -1.09482 0.00000 0.00000 0.00000 0.00001 -1.09482 D35 1.02067 -0.00000 0.00000 0.00000 0.00001 1.02068 D36 -1.11781 -0.00000 0.00000 0.00000 0.00000 -1.11780 D37 1.01037 0.00000 0.00000 0.00000 0.00001 1.01038 D38 3.12586 -0.00000 0.00000 0.00000 0.00001 3.12587 D39 -1.00423 -0.00000 -0.00000 -0.00000 -0.00000 -1.00423 D40 1.11888 -0.00000 -0.00000 -0.00000 -0.00000 1.11888 D41 -3.09978 0.00000 -0.00000 -0.00000 -0.00000 -3.09978 D42 -3.12190 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D43 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3.09384 D61 -1.09485 -0.00000 -0.00000 -0.00000 -0.00001 -1.09486 D62 0.99961 -0.00000 -0.00000 -0.00000 -0.00001 0.99960 D63 2.35117 0.00000 -0.00001 0.00001 0.00000 2.35117 D64 -0.81210 -0.00000 -0.00001 0.00001 0.00000 -0.81210 D65 -1.79333 0.00000 -0.00001 0.00001 0.00000 -1.79332 D66 1.32659 -0.00000 -0.00001 0.00001 0.00000 1.32659 D67 0.28814 -0.00000 -0.00001 0.00001 0.00000 0.28814 D68 -2.87513 -0.00000 -0.00001 0.00001 0.00000 -2.87513 D69 -0.01253 -0.00000 -0.00000 -0.00000 -0.00000 -0.01253 D70 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D71 3.10390 -0.00000 0.00000 0.00000 0.00000 3.10391 D72 -0.02313 0.00000 0.00000 0.00000 0.00000 -0.02313 D73 2.85812 0.00000 0.00002 0.00003 0.00004 2.85816 D74 -0.28508 0.00000 0.00001 0.00003 0.00004 -0.28504 D75 -0.29872 0.00000 0.00001 0.00003 0.00004 -0.29868 D76 2.84127 0.00000 0.00001 0.00002 0.00004 2.84131 D77 3.12802 -0.00000 -0.00000 -0.00000 -0.00000 3.12801 D78 -0.03280 -0.00000 -0.00000 0.00000 0.00000 -0.03280 D79 -0.01199 -0.00000 0.00000 0.00000 0.00000 -0.01198 D80 3.11038 0.00000 0.00000 0.00000 0.00000 3.11038 D81 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13144 D82 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D83 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 D84 -3.14037 -0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D85 0.00698 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11558 -0.00000 -0.00000 -0.00000 -0.00000 -3.11559 D88 0.01649 -0.00000 -0.00000 -0.00000 -0.00000 0.01649 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13943 D90 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D91 0.00729 0.00000 0.00000 -0.00000 0.00000 0.00729 D92 -3.13061 -0.00000 -0.00000 -0.00000 -0.00000 -3.13061 D93 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D94 0.00195 -0.00000 -0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00024 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.364574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941672 6.658596 2 9 0 -2.021693 10.798229 2.891786 3 9 0 2.340149 9.548743 -0.065747 4 8 0 1.107777 8.410803 4.429554 5 7 0 1.137136 11.162250 5.060779 6 7 0 2.176262 10.890411 5.875281 7 7 0 2.718769 12.534271 4.423052 8 7 0 -0.480996 7.355520 6.489426 9 7 0 3.709329 4.232335 12.048020 10 6 0 3.097593 11.737407 5.457404 11 6 0 1.479996 12.138109 4.199625 12 6 0 -0.086307 10.389866 5.134537 13 6 0 -0.045581 9.171309 4.177168 14 6 0 -1.328657 8.303240 4.362008 15 6 0 -1.298336 7.074219 3.443600 16 6 0 -1.460457 7.856832 5.794848 17 6 0 -2.194795 7.253657 8.031964 18 6 0 -0.875204 7.013573 7.768240 19 6 0 2.936694 4.705275 11.327135 20 6 0 0.108122 6.427775 8.697547 21 6 0 -0.141888 6.379930 10.075013 22 6 0 0.780119 5.813275 10.940730 23 6 0 1.975531 5.291979 10.432138 24 6 0 2.241594 5.342759 9.059780 25 6 0 1.310176 5.908486 8.201750 26 6 0 0.055293 9.666599 2.739412 27 6 0 1.169643 9.361764 1.958929 28 6 0 1.256979 9.855255 0.666158 29 6 0 0.273910 10.652380 0.102187 30 6 0 -0.842610 10.962900 0.872028 31 6 0 -0.929581 10.468182 2.162361 32 1 0 4.074045 11.786681 5.917606 33 1 0 0.802443 12.521186 3.448691 34 1 0 0.991276 7.991006 5.300420 35 1 0 -2.195761 8.921233 4.114663 36 1 0 -2.751492 7.047837 8.934001 37 1 0 -1.055164 6.803850 10.478661 38 1 0 0.585939 5.779271 12.006699 39 1 0 3.170572 4.938215 8.674161 40 1 0 1.505586 5.945796 7.136356 41 1 0 1.963367 8.748339 2.365248 42 1 0 0.385673 11.017523 -0.911560 43 1 0 -1.644742 11.582288 0.488378 44 1 0 -0.932460 11.037365 4.898133 45 1 0 -0.174708 10.048376 6.167508 46 1 0 -0.408008 6.477761 3.652724 47 1 0 -2.184037 6.456675 3.607629 48 1 0 -1.277981 7.380600 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664646 4.225886 4.798060 0.000000 5 N 5.453002 3.849058 5.507441 2.823078 0.000000 6 N 5.976569 5.150978 6.092844 3.062719 1.347996 7 N 7.640072 5.275471 5.404261 4.426999 2.188766 8 N 2.555761 5.212390 7.465881 2.807293 4.376138 9 N 9.344698 12.640894 13.299706 9.070209 10.171599 10 C 7.251189 5.802718 5.989087 4.010254 2.081227 11 C 6.587543 3.970837 5.063405 3.752895 1.345897 12 C 4.073212 2.990386 5.799838 2.416511 1.448734 13 C 4.022449 2.864280 4.882263 1.404386 2.478596 14 C 2.841781 2.977721 5.883572 2.439742 3.839578 15 C 3.722817 3.833535 5.628264 2.923686 5.025813 16 C 1.735085 4.170680 7.187053 2.960867 4.267567 17 C 1.717396 6.246230 9.560651 5.022282 5.933533 18 C 2.539892 6.278364 8.839509 4.126897 5.347090 19 C 8.189899 11.526700 12.394063 8.040678 9.175955 20 C 3.985001 7.572572 9.566489 4.811182 6.058070 21 C 4.697756 8.640243 10.910403 6.128402 7.046207 22 C 6.072623 9.873471 11.727316 7.017829 7.956936 23 C 6.756356 10.156451 11.333956 6.819903 8.000905 24 C 6.293372 9.272644 10.048644 5.668988 7.146910 25 C 4.977363 7.950262 9.091965 4.531227 6.123535 26 C 5.238771 2.370164 3.619858 2.354002 2.965822 27 C 6.417261 3.621917 2.346136 2.648046 3.586682 28 C 7.574846 4.073366 1.342718 4.033839 4.586425 29 C 7.798155 3.615651 2.348522 4.944300 5.058929 30 C 6.863506 2.344520 3.606829 4.793037 4.637324 31 C 5.543796 1.354142 4.062138 3.677472 3.626828 32 H 8.053037 6.876820 6.619310 4.733878 3.122419 33 H 6.741888 3.354768 4.852961 4.236811 2.134843 34 H 4.181195 4.770745 5.748195 0.973760 3.183629 35 H 2.831889 2.246963 6.200329 3.357538 4.126197 36 H 2.453791 7.148874 10.638364 6.086186 6.859422 37 H 4.418925 8.628436 11.412586 6.622107 7.290766 38 H 6.772906 10.727130 12.768324 8.038059 8.804890 39 H 7.120564 9.733203 9.916277 5.859239 7.478636 40 H 4.917207 7.348753 8.096172 3.682565 5.626293 41 H 6.584179 4.512206 2.586957 2.259939 3.711538 42 H 8.830679 4.506544 2.587024 5.986980 6.021169 43 H 7.284446 2.556015 4.507962 5.759128 5.368625 44 H 4.099406 2.295440 6.129116 3.358714 2.079730 45 H 3.528916 3.834578 6.740000 2.710516 2.046094 46 H 4.207808 4.674340 5.550704 2.576377 5.129768 47 H 3.481409 4.403167 6.597184 3.915382 5.940057 48 H 4.618342 3.532671 4.883506 3.300184 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464713 6.428675 0.000000 9 N 9.207767 11.315630 7.629618 0.000000 10 C 1.319421 1.359553 5.750853 10.006824 0.000000 11 C 2.202126 1.319630 5.653480 11.360831 2.087867 12 C 2.432791 3.601824 3.346455 10.005912 3.472367 13 C 3.282604 4.360230 2.972072 10.022131 4.254810 14 C 4.611715 5.855511 2.478429 10.051286 5.708335 15 C 5.705194 6.848987 3.166107 10.353215 6.717508 16 C 4.736538 6.420762 1.301190 8.886271 5.995710 17 C 6.081399 8.065497 2.308009 7.753437 7.398766 18 C 5.284374 7.388167 1.381192 6.860739 6.590726 19 C 8.279908 10.440643 6.489055 1.157718 9.161360 20 C 5.670760 7.897853 2.466489 5.386494 6.901279 21 C 6.584529 8.831984 3.731381 4.830817 7.779403 22 C 7.306525 9.560872 4.876786 3.507953 8.398386 23 C 7.221335 9.439931 5.083080 2.596146 8.218913 24 C 6.397011 8.569994 4.250932 3.509539 7.389274 25 C 5.566161 7.756528 2.869540 4.833136 6.686001 26 C 3.978681 4.260550 4.437488 11.381273 4.575075 27 C 4.322946 4.305403 5.222551 11.599604 4.647580 28 C 5.389953 4.840270 6.571125 12.929734 5.466845 29 C 6.083109 5.309305 7.227447 13.990068 6.150514 30 C 5.843919 5.269003 6.685740 13.817505 6.095140 31 C 4.859045 4.763392 5.349149 12.575036 5.355966 32 H 2.099207 2.151594 6.380484 9.735663 1.080589 33 H 3.230347 2.149850 6.130040 12.292416 3.149119 34 H 3.184526 4.939156 1.996288 8.188133 4.300783 35 H 5.108036 6.107516 3.321351 10.945045 6.144379 36 H 6.957291 8.965119 3.350487 7.704958 8.263811 37 H 6.952208 9.151540 4.067924 5.637018 8.173028 38 H 8.139236 10.377412 5.836369 3.485726 9.203317 39 H 6.652144 8.716428 4.893912 3.488760 7.522091 40 H 5.146779 7.227851 2.520386 5.649502 6.236676 41 H 4.117540 4.374754 4.992364 10.825837 4.447744 42 H 7.020226 6.016805 8.302769 15.001206 6.959630 43 H 6.640595 5.952156 7.431854 14.707590 6.870592 44 H 3.261988 3.974657 4.036337 10.907590 4.128458 45 H 2.514256 4.194640 2.729271 9.137423 3.750337 46 H 5.575813 6.859406 2.970297 9.616412 6.573430 47 H 6.619099 7.851088 3.465980 10.531839 7.694375 48 H 6.029976 6.829786 4.171020 11.311905 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956443 2.519248 1.506547 2.483372 17 C 7.214484 4.761997 4.812064 3.914128 4.678560 18 C 6.674042 4.354090 4.270818 3.670324 4.345714 19 C 10.400500 8.933162 8.942117 8.924773 9.257295 20 C 7.397382 5.332074 5.290031 4.937470 5.477224 21 C 8.384946 6.363253 6.525768 6.143775 6.767205 22 C 9.270160 7.443639 7.596311 7.343463 7.881429 23 C 9.271422 7.635719 7.632741 7.538689 7.920496 24 C 8.389155 6.804406 6.612780 6.601531 6.860797 25 C 7.406352 5.607203 5.355497 5.238503 5.550069 26 C 3.204740 2.505950 1.524018 2.531183 3.008094 27 C 3.581219 3.566355 2.536460 3.624468 3.678047 28 C 4.212665 4.696449 3.806788 4.770070 4.688068 29 C 4.522281 5.052050 4.347541 5.121792 5.142006 30 C 4.224750 4.366846 3.843046 4.414747 4.684283 31 C 3.570037 3.090481 2.553975 3.112023 3.646442 32 H 3.131142 4.457894 5.180793 6.613883 7.562439 33 H 1.081539 2.859104 3.531501 4.813191 5.838043 34 H 4.318455 2.635001 1.931290 2.521944 3.087168 35 H 4.885356 2.765289 2.165576 1.093144 2.160361 36 H 8.138223 5.719116 5.870140 4.950113 5.679512 37 H 8.620188 6.508291 6.806830 6.303683 7.044453 38 H 10.108638 8.302777 8.556067 8.275107 8.863072 39 H 8.643957 7.270261 6.963165 7.082452 7.203640 40 H 6.853450 5.127490 4.644011 4.613836 4.771977 41 H 3.884472 3.816377 2.738216 3.875898 3.821548 42 H 5.345789 6.096885 5.430436 6.173879 6.111706 43 H 4.883265 5.043549 4.687997 5.084985 5.401483 44 H 2.742170 1.091383 2.188267 2.814222 4.237459 45 H 3.313245 1.091540 2.178847 2.763500 4.186625 46 H 5.991927 4.195691 2.767958 2.164036 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240165 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737794 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715896 3.025207 2.502091 3.721552 1.400788 22 C 5.972973 4.402924 3.774322 2.455155 2.420963 23 C 6.315769 5.196214 4.264614 1.438428 2.790350 24 C 5.539451 4.938571 3.764854 2.455697 2.420780 25 C 4.155194 3.758076 2.486973 3.723078 1.400146 26 C 3.861145 6.236689 5.761378 10.327933 6.781751 27 C 4.888407 7.255709 6.591168 10.609838 7.425907 28 C 6.138535 8.540384 7.941091 11.958268 8.807423 29 C 6.574915 8.973694 8.563278 12.979135 9.578882 30 C 5.853507 8.176281 7.947074 12.757362 9.094504 31 C 4.505102 6.810740 6.585071 11.495750 7.753089 32 H 6.788924 8.019799 7.120566 8.983479 7.223192 33 H 5.690462 7.598466 7.197693 11.301034 8.072313 34 H 2.504687 4.260994 3.244881 7.134562 3.842412 35 H 2.120529 4.257470 4.328008 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817794 2.736314 2.724473 4.588993 2.160332 38 H 6.862294 5.069992 4.650051 2.672326 3.405782 39 H 6.185078 5.878848 4.636389 2.673430 3.405574 40 H 3.774799 4.025597 2.684694 4.598869 2.150006 41 H 4.927424 7.185823 6.345015 9.879734 6.994638 42 H 7.640292 10.040524 9.641594 14.004922 10.652594 43 H 6.486263 8.714660 8.629121 13.629436 9.850482 44 H 3.346441 5.072557 4.942842 9.818238 6.063554 45 H 2.568052 3.920128 3.501866 8.053031 4.426042 46 H 2.756480 4.792949 4.176462 8.557179 5.071403 47 H 2.695911 4.495556 4.397028 9.427622 5.582301 48 H 3.437556 5.712115 5.400468 10.232201 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040654 9.090385 9.055531 7.963828 6.747984 27 C 8.745415 9.665209 9.434399 8.229433 7.135664 28 C 10.127254 11.051327 10.803433 9.580448 8.506760 29 C 10.857439 11.880539 11.761687 10.597279 9.443585 30 C 10.304832 11.425001 11.467213 10.398922 9.160045 31 C 8.941160 10.082213 10.179488 9.159733 7.891867 32 H 8.018172 8.471323 8.183270 7.399681 6.885453 33 H 9.083773 10.056203 10.119590 9.224169 8.159483 34 H 5.164917 6.049810 5.881159 4.765427 3.585569 35 H 6.797234 8.069105 8.395335 7.546508 6.170293 36 H 2.925413 4.245395 5.260437 5.277690 4.281525 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335583 9.140764 8.776177 7.516126 6.523510 42 H 11.936933 12.950543 12.805818 11.622178 10.488536 43 H 11.010299 12.182493 12.310676 11.291779 10.020962 44 H 7.008338 8.169273 8.490647 7.734498 6.499900 45 H 5.359774 6.452242 6.740468 6.028813 4.845794 46 H 6.428545 7.414055 7.283391 6.127387 4.895903 47 H 6.782574 7.935651 8.076660 7.110060 5.797929 48 H 7.827485 8.928387 8.918402 7.807371 6.525347 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544910 5.476030 6.264501 7.038946 7.092952 33 H 3.034794 3.512289 3.880243 3.869221 3.431275 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741192 4.020847 4.968501 5.019573 4.063755 36 H 7.287584 8.329537 9.607635 10.007333 9.163348 37 H 8.326129 9.169434 10.532915 11.146696 10.470447 38 H 10.063573 10.683288 12.069457 12.867088 12.364936 39 H 8.202672 8.286486 9.589955 10.701451 10.643108 40 H 5.939768 6.211880 7.563672 8.552689 8.362246 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983139 4.909240 4.960306 4.027796 45 H 3.456949 4.471114 5.687871 6.111808 5.415215 46 H 3.349250 3.698026 4.806165 5.522569 5.295057 47 H 4.008992 4.733384 5.660670 5.994461 5.439578 48 H 2.668671 3.179045 3.942080 4.286191 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393480 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928644 4.897661 0.000000 35 H 2.794235 7.125438 4.732062 3.525415 0.000000 36 H 7.802130 8.839866 8.525058 5.301018 5.200429 37 H 9.088672 8.481781 9.249816 5.693104 6.803289 38 H 11.008800 9.237581 10.896778 7.073206 8.938345 39 H 9.476040 7.437496 9.508681 5.044898 8.090178 40 H 7.150010 6.496020 7.571594 2.796079 5.628838 41 H 3.371672 5.128911 4.093406 3.183355 4.515384 42 H 3.388311 7.799564 4.631035 6.936516 6.026703 43 H 2.134223 7.888145 3.953948 6.557564 4.531532 44 H 2.794356 5.163903 2.704162 3.625314 2.586073 45 H 4.097228 4.597397 3.802838 2.518756 3.093425 46 H 4.291466 7.307743 6.166831 2.638713 3.062679 47 H 4.444620 8.538650 6.761850 3.911818 2.516201 48 H 3.115899 7.775869 5.644764 3.736529 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307170 0.000000 38 H 4.710539 2.465335 0.000000 39 H 6.291968 4.959199 4.300408 0.000000 40 H 4.750656 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872431 10.181859 7.468385 5.552232 42 H 11.069565 12.229807 13.941334 11.687587 9.578391 43 H 9.649595 11.089943 13.089028 11.590427 9.267698 44 H 5.959315 7.005712 8.971332 8.263951 6.072708 45 H 4.826648 5.467009 7.273238 6.602117 4.537975 46 H 5.805927 6.864296 8.441843 6.355412 4.010052 47 H 5.389036 6.971797 8.869950 7.526440 5.130908 48 H 6.710896 8.106939 9.920524 8.073323 5.681918 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957382 4.500025 0.000000 45 H 4.551774 7.167041 6.063531 1.778651 0.000000 46 H 3.526547 6.486298 6.131786 4.755637 4.373541 47 H 4.898591 6.915766 6.024324 4.920830 4.846720 48 H 3.518232 5.189461 4.628734 4.444696 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456620709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000040 -0.000005 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3588 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2072 976. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000086 -0.000003756 -0.000001733 2 9 -0.000001061 -0.000001508 -0.000000291 3 9 0.000001514 0.000003793 0.000001310 4 8 0.000000612 0.000001123 0.000000489 5 7 -0.000002868 0.000000879 0.000001528 6 7 -0.000002502 0.000001855 0.000001631 7 7 -0.000003467 0.000002805 0.000002766 8 7 0.000000781 -0.000001185 -0.000000767 9 7 0.000001155 0.000001275 0.000000182 10 6 -0.000003079 0.000002756 0.000002011 11 6 -0.000002895 0.000001279 0.000001537 12 6 -0.000001414 -0.000000275 0.000000280 13 6 -0.000000165 -0.000000067 0.000000146 14 6 0.000001002 -0.000001223 -0.000000803 15 6 0.000002300 -0.000001009 -0.000001227 16 6 0.000000342 -0.000001879 -0.000000954 17 6 0.000000072 -0.000003329 -0.000001482 18 6 0.000000400 -0.000001911 -0.000001215 19 6 0.000001068 0.000000765 0.000000037 20 6 0.000000518 -0.000001250 -0.000000760 21 6 0.000000001 -0.000001944 -0.000000961 22 6 0.000000115 -0.000001283 -0.000000704 23 6 0.000000913 0.000000001 -0.000000195 24 6 0.000001338 0.000000844 -0.000000247 25 6 0.000001410 0.000000015 -0.000000336 26 6 0.000000152 0.000000579 0.000000086 27 6 0.000000860 0.000001900 0.000000671 28 6 0.000000911 0.000002483 0.000000749 29 6 0.000000466 0.000001675 0.000000654 30 6 -0.000000234 0.000000256 0.000000267 31 6 -0.000000459 -0.000000239 -0.000000115 32 1 -0.000003524 0.000003592 0.000002820 33 1 -0.000003079 0.000001207 0.000001411 34 1 0.000000565 0.000000692 0.000000107 35 1 0.000000244 -0.000002079 -0.000001096 36 1 -0.000000169 -0.000004230 -0.000001918 37 1 -0.000000670 -0.000002950 -0.000001190 38 1 -0.000000331 -0.000001817 -0.000000748 39 1 0.000002073 0.000001777 0.000000199 40 1 0.000001771 0.000000613 -0.000000286 41 1 0.000001204 0.000002652 0.000000850 42 1 0.000000526 0.000002092 0.000000837 43 1 -0.000000740 -0.000000384 0.000000066 44 1 -0.000002342 -0.000001082 0.000000161 45 1 -0.000001910 -0.000000781 0.000000267 46 1 0.000002924 -0.000000139 -0.000001005 47 1 0.000002967 -0.000001937 -0.000001852 48 1 0.000002617 -0.000000650 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004230 RMS 0.000001583 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 0.000000066 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 38 73 77 96 99 DE= 4.68D-11 DEPred=-3.36D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00223 0.00270 0.00303 0.00482 Eigenvalues --- 0.00690 0.00922 0.00966 0.01355 0.01603 Eigenvalues --- 0.01703 0.01831 0.01942 0.02095 0.02107 Eigenvalues --- 0.02151 0.02157 0.02178 0.02191 0.02200 Eigenvalues --- 0.02210 0.02214 0.02222 0.02234 0.02240 Eigenvalues --- 0.02267 0.02277 0.02295 0.02312 0.02357 Eigenvalues --- 0.02500 0.03069 0.03433 0.04471 0.04638 Eigenvalues --- 0.05031 0.05197 0.05340 0.05557 0.05661 Eigenvalues --- 0.05904 0.06036 0.06580 0.06971 0.07522 Eigenvalues --- 0.08037 0.08454 0.08819 0.09478 0.12238 Eigenvalues --- 0.14701 0.15435 0.15617 0.15844 0.15929 Eigenvalues --- 0.15946 0.15967 0.16002 0.16006 0.16007 Eigenvalues --- 0.16020 0.16033 0.16112 0.17026 0.17664 Eigenvalues --- 0.18833 0.18896 0.21085 0.21964 0.22017 Eigenvalues --- 0.22808 0.22913 0.23148 0.23623 0.23887 Eigenvalues --- 0.24295 0.24589 0.24602 0.24931 0.25053 Eigenvalues --- 0.25131 0.25476 0.25906 0.26531 0.27407 Eigenvalues --- 0.28596 0.29359 0.30057 0.30461 0.32003 Eigenvalues --- 0.32460 0.33289 0.34088 0.34468 0.34583 Eigenvalues --- 0.34665 0.34747 0.35017 0.35364 0.35464 Eigenvalues --- 0.35495 0.35525 0.35550 0.35573 0.35611 Eigenvalues --- 0.35692 0.35940 0.36075 0.36276 0.37002 Eigenvalues --- 0.38201 0.39348 0.40856 0.42504 0.42787 Eigenvalues --- 0.43728 0.43992 0.45676 0.45832 0.46269 Eigenvalues --- 0.46892 0.47147 0.47266 0.47438 0.47993 Eigenvalues --- 0.48214 0.49616 0.50366 0.51075 0.51730 Eigenvalues --- 0.53358 0.53621 0.54069 0.56252 0.60236 Eigenvalues --- 0.64876 0.68493 1.29525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-6.43383023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60045 0.39955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78689 0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 -0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 0.00000 -0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.617627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941688 6.658600 2 9 0 -2.021697 10.798218 2.891780 3 9 0 2.340158 9.548751 -0.065742 4 8 0 1.107781 8.410812 4.429561 5 7 0 1.137124 11.162260 5.060784 6 7 0 2.176251 10.890421 5.875285 7 7 0 2.718755 12.534284 4.423059 8 7 0 -0.480994 7.355515 6.489423 9 7 0 3.709321 4.232310 12.048012 10 6 0 3.097580 11.737419 5.457409 11 6 0 1.479983 12.138119 4.199629 12 6 0 -0.086315 10.389869 5.134536 13 6 0 -0.045579 9.171311 4.177169 14 6 0 -1.328652 8.303236 4.362006 15 6 0 -1.298322 7.074214 3.443600 16 6 0 -1.460453 7.856832 5.794847 17 6 0 -2.194788 7.253674 8.031968 18 6 0 -0.875199 7.013578 7.768240 19 6 0 2.936688 4.705256 11.327129 20 6 0 0.108124 6.427775 8.697546 21 6 0 -0.141872 6.379956 10.075016 22 6 0 0.780132 5.813295 10.940731 23 6 0 1.975528 5.291967 10.432134 24 6 0 2.241578 5.342720 9.059772 25 6 0 1.310163 5.908455 8.201744 26 6 0 0.055296 9.666600 2.739412 27 6 0 1.169649 9.361770 1.958931 28 6 0 1.256985 9.855258 0.666159 29 6 0 0.273912 10.652376 0.102185 30 6 0 -0.842612 10.962891 0.872023 31 6 0 -0.929582 10.468175 2.162357 32 1 0 4.074032 11.786694 5.917612 33 1 0 0.802429 12.521198 3.448697 34 1 0 0.991278 7.991013 5.300425 35 1 0 -2.195758 8.921225 4.114657 36 1 0 -2.751482 7.047861 8.934009 37 1 0 -1.055135 6.803902 10.478666 38 1 0 0.585963 5.779312 12.006702 39 1 0 3.170543 4.938152 8.674150 40 1 0 1.505561 5.945744 7.136347 41 1 0 1.963376 8.748350 2.365254 42 1 0 0.385674 11.017518 -0.911562 43 1 0 -1.644747 11.582273 0.488371 44 1 0 -0.932471 11.037364 4.898128 45 1 0 -0.174721 10.048380 6.167507 46 1 0 -0.407990 6.477762 3.652727 47 1 0 -2.184019 6.456664 3.607631 48 1 0 -1.277968 7.380592 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820218 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798063 0.000000 5 N 5.452984 3.849059 5.507447 2.823078 0.000000 6 N 5.976550 5.150978 6.092844 3.062713 1.347996 7 N 7.640054 5.275474 5.404265 4.426997 2.188767 8 N 2.555762 5.212390 7.465881 2.807292 4.376142 9 N 9.344696 12.640898 13.299707 9.070209 10.171616 10 C 7.251169 5.802719 5.989086 4.010247 2.081227 11 C 6.587526 3.970840 5.063410 3.752895 1.345897 12 C 4.073195 2.990385 5.799840 2.416511 1.448734 13 C 4.022443 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977719 5.883572 2.439742 3.839578 15 C 3.722828 3.833534 5.628264 2.923687 5.025813 16 C 1.735085 4.170677 7.187053 2.960866 4.267564 17 C 1.717396 6.246222 9.560650 5.022278 5.933517 18 C 2.539891 6.278361 8.839507 4.126893 5.347085 19 C 8.189897 11.526703 12.394064 8.040677 9.175970 20 C 3.985000 7.572571 9.566488 4.811179 6.058072 21 C 4.697756 8.640234 10.910394 6.128390 7.046189 22 C 6.072623 9.873466 11.727309 7.017819 7.956925 23 C 6.756355 10.156453 11.333957 6.819902 8.000916 24 C 6.293370 9.272653 10.048653 5.668998 7.146941 25 C 4.977361 7.950270 9.091973 4.531238 6.123565 26 C 5.238766 2.370164 3.619858 2.354003 2.965824 27 C 6.417259 3.621917 2.346136 2.648048 3.586686 28 C 7.574843 4.073366 1.342717 4.033841 4.586431 29 C 7.798150 3.615651 2.348523 4.944303 5.058934 30 C 6.863500 2.344520 3.606829 4.793038 4.637328 31 C 5.543789 1.354142 4.062138 3.677473 3.626831 32 H 8.053017 6.876820 6.619308 4.733869 3.122419 33 H 6.741873 3.354773 4.852972 4.236815 2.134843 34 H 4.181189 4.770743 5.748197 0.973760 3.183631 35 H 2.831889 2.246960 6.200327 3.357537 4.126196 36 H 2.453792 7.148866 10.638363 6.086181 6.859403 37 H 4.418925 8.628421 11.412570 6.622087 7.290729 38 H 6.772906 10.727121 12.768312 8.038045 8.804868 39 H 7.120562 9.733218 9.916294 5.859257 7.478685 40 H 4.917203 7.348768 8.096190 3.682591 5.626344 41 H 6.584179 4.512205 2.586957 2.259942 3.711541 42 H 8.830675 4.506544 2.587024 5.986982 6.021175 43 H 7.284438 2.556015 4.507962 5.759129 5.368629 44 H 4.099389 2.295438 6.129116 3.358714 2.079730 45 H 3.528893 3.834575 6.740003 2.710516 2.046094 46 H 4.207820 4.674337 5.550703 2.576376 5.129768 47 H 3.481424 4.403167 6.597184 3.915381 5.940056 48 H 4.618350 3.532670 4.883507 3.300187 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464715 6.428678 0.000000 9 N 9.207786 11.315649 7.629617 0.000000 10 C 1.319421 1.359553 5.750854 10.006845 0.000000 11 C 2.202126 1.319630 5.653484 11.360849 2.087867 12 C 2.432790 3.601824 3.346460 10.005926 3.472366 13 C 3.282601 4.360228 2.972073 10.022135 4.254806 14 C 4.611712 5.855510 2.478428 10.051284 5.708331 15 C 5.705190 6.848986 3.166101 10.353203 6.717504 16 C 4.736533 6.420758 1.301190 8.886270 5.995705 17 C 6.081381 8.065481 2.308010 7.753435 7.398749 18 C 5.284367 7.388162 1.381192 6.860739 6.590719 19 C 8.279924 10.440659 6.489054 1.157718 9.161376 20 C 5.670760 7.897854 2.466489 5.386493 6.901279 21 C 6.584507 8.831962 3.731379 4.830817 7.779380 22 C 7.306511 9.560858 4.876784 3.507953 8.398370 23 C 7.221347 9.439943 5.083080 2.596146 8.218925 24 C 6.397047 8.570029 4.250933 3.509539 7.389312 25 C 5.566194 7.756559 2.869542 4.833136 6.686034 26 C 3.978679 4.260550 4.437488 11.381276 4.575072 27 C 4.322945 4.305404 5.222551 11.599606 4.647577 28 C 5.389954 4.840273 6.571125 12.929736 5.466845 29 C 6.083111 5.309311 7.227446 13.990070 6.150516 30 C 5.843921 5.269009 6.685739 13.817509 6.095143 31 C 4.859046 4.763396 5.349148 12.575040 5.355967 32 H 2.099206 2.151594 6.380483 9.735684 1.080589 33 H 3.230348 2.149850 6.130046 12.292433 3.149119 34 H 3.184525 4.939156 1.996286 8.188134 4.300780 35 H 5.108034 6.107515 3.321352 10.945045 6.144376 36 H 6.957270 8.965099 3.350487 7.704954 8.263790 37 H 6.952166 9.151497 4.067920 5.637018 8.172983 38 H 8.139210 10.377384 5.836367 3.485727 9.203288 39 H 6.652201 8.716485 4.893914 3.488759 7.522152 40 H 5.146837 7.227906 2.520390 5.649502 6.236734 41 H 4.117537 4.374752 4.992365 10.825838 4.447738 42 H 7.020229 6.016812 8.302768 15.001208 6.959632 43 H 6.640598 5.952163 7.431853 14.707594 6.870595 44 H 3.261990 3.974658 4.036343 10.907605 4.128460 45 H 2.514259 4.194642 2.729278 9.137440 3.750339 46 H 5.575807 6.859402 2.970290 9.616398 6.573422 47 H 6.619094 7.851087 3.465971 10.531821 7.694370 48 H 6.029975 6.829788 4.171015 11.311894 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825263 3.914306 2.550550 1.534563 0.000000 16 C 5.433259 2.956441 2.519247 1.506547 2.483373 17 C 7.214469 4.761984 4.812059 3.914128 4.678566 18 C 6.674038 4.354087 4.270816 3.670322 4.345712 19 C 10.400514 8.933174 8.942119 8.924771 9.257284 20 C 7.397383 5.332077 5.290031 4.937468 5.477219 21 C 8.384928 6.363241 6.525759 6.143772 6.767203 22 C 9.270148 7.443633 7.596305 7.343460 7.881425 23 C 9.271433 7.635728 7.632743 7.538687 7.920487 24 C 8.389187 6.804431 6.612791 6.601530 6.860783 25 C 7.406381 5.607227 5.355509 5.238503 5.550056 26 C 3.204742 2.505951 1.524018 2.531182 3.008094 27 C 3.581222 3.566357 2.536461 3.624468 3.678048 28 C 4.212670 4.696451 3.806789 4.770070 4.688067 29 C 4.522288 5.052052 4.347542 5.121790 5.142005 30 C 4.224757 4.366847 3.843047 4.414745 4.684281 31 C 3.570041 3.090482 2.553975 3.112021 3.646440 32 H 3.131142 4.457893 5.180788 6.613877 7.562433 33 H 1.081539 2.859105 3.531505 4.813194 5.838049 34 H 4.318457 2.635003 1.931290 2.521942 3.087165 35 H 4.885355 2.765288 2.165576 1.093144 2.160361 36 H 8.138204 5.719102 5.870134 4.950114 5.679520 37 H 8.620151 6.508264 6.806812 6.303678 7.044456 38 H 10.108615 8.302763 8.556056 8.275103 8.863071 39 H 8.644007 7.270297 6.963183 7.082453 7.203622 40 H 6.853500 5.127530 4.644034 4.613838 4.771958 41 H 3.884473 3.816378 2.738217 3.875899 3.821550 42 H 5.345796 6.096886 5.430437 6.173877 6.111705 43 H 4.883272 5.043549 4.687996 5.084983 5.401480 44 H 2.742170 1.091383 2.188267 2.814221 4.237458 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991926 4.195690 2.767957 2.164036 1.091870 47 H 6.786331 4.711889 3.502371 2.170383 1.092123 48 H 5.787559 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025208 2.502091 3.721551 1.400788 22 C 5.972972 4.402924 3.774322 2.455155 2.420963 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539452 4.938569 3.764853 2.455697 2.420779 25 C 4.155194 3.758074 2.486972 3.723077 1.400146 26 C 3.861145 6.236685 5.761376 10.327935 6.781751 27 C 4.888407 7.255707 6.591166 10.609839 7.425907 28 C 6.138535 8.540382 7.941089 11.958269 8.807423 29 C 6.574913 8.973690 8.563276 12.979136 9.578881 30 C 5.853505 8.176276 7.947071 12.757364 9.094503 31 C 4.505100 6.810735 6.585068 11.495753 7.753088 32 H 6.788918 8.019780 7.120558 8.983495 7.223190 33 H 5.690462 7.598453 7.197691 11.301048 8.072315 34 H 2.504684 4.260988 3.244877 7.134562 3.842409 35 H 2.120529 4.257471 4.328008 9.804905 5.703336 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817790 2.736317 2.724473 4.588993 2.160332 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185079 5.878845 4.636389 2.673430 3.405574 40 H 3.774800 4.025593 2.684693 4.598869 2.150006 41 H 4.927425 7.185822 6.345014 9.879735 6.994638 42 H 7.640291 10.040520 9.641592 14.004924 10.652593 43 H 6.486260 8.714654 8.629118 13.629439 9.850481 44 H 3.346439 5.072545 4.942841 9.818250 6.063558 45 H 2.568047 3.920111 3.501862 8.053046 4.426046 46 H 2.756482 4.792957 4.176461 8.557167 5.071397 47 H 2.695910 4.495565 4.397025 9.427605 5.582293 48 H 3.437557 5.712120 5.400467 10.232191 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040646 9.090379 9.055533 7.963838 6.747994 27 C 8.745406 9.665202 9.434400 8.229443 7.135674 28 C 10.127245 11.051320 10.803434 9.580457 8.506769 29 C 10.857430 11.880532 11.761689 10.597288 9.443594 30 C 10.304824 11.424995 11.467215 10.398932 9.160053 31 C 8.941152 10.082207 10.179490 9.159742 7.891876 32 H 8.018146 8.471304 8.183282 7.399720 6.885487 33 H 9.083757 10.056194 10.119601 9.224199 8.159511 34 H 5.164906 6.049801 5.881159 4.765437 3.585581 35 H 6.797232 8.069104 8.395335 7.546509 6.170296 36 H 2.925415 4.245396 5.260434 5.277686 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335574 9.140757 8.776177 7.516135 6.523520 42 H 11.936925 12.950537 12.805820 11.622186 10.488544 43 H 11.010291 12.182487 12.310677 11.291788 10.020970 44 H 7.008328 8.169269 8.490658 7.734522 6.499923 45 H 5.359761 6.452237 6.740481 6.028842 4.845822 46 H 6.428544 7.414051 7.283380 6.127370 4.895888 47 H 6.782574 7.935646 8.076645 7.110037 5.797906 48 H 7.827484 8.928383 8.918394 7.807360 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544906 5.476025 6.264499 7.038947 7.092954 33 H 3.034801 3.512298 3.880254 3.869234 3.431287 34 H 3.200381 3.616127 5.002242 5.883805 5.639677 35 H 2.741191 4.020846 4.968499 5.019570 4.063752 36 H 7.287580 8.329535 9.607633 10.007329 9.163343 37 H 8.326112 9.169418 10.532899 11.146680 10.470432 38 H 10.063562 10.683277 12.069446 12.867076 12.364926 39 H 8.202689 8.286503 9.589972 10.701468 10.643124 40 H 5.939787 6.211900 7.563690 8.552705 8.362262 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909241 4.960306 4.027795 45 H 3.456949 4.471116 5.687873 6.111809 5.415215 46 H 3.349249 3.698025 4.806163 5.522566 5.295053 47 H 4.008993 4.733385 5.660671 5.994461 5.439577 48 H 2.668674 3.179048 3.942081 4.286191 3.916998 31 32 33 34 35 31 C 0.000000 32 H 6.393480 0.000000 33 H 2.978160 4.163942 0.000000 34 H 4.435483 4.928639 4.897666 0.000000 35 H 2.794232 7.125434 4.732064 3.525414 0.000000 36 H 7.802124 8.839843 8.525042 5.301011 5.200430 37 H 9.088656 8.481732 9.249782 5.693085 6.803285 38 H 11.008790 9.237548 10.896758 7.073193 8.938342 39 H 9.476056 7.437561 9.508728 5.044916 8.090181 40 H 7.150027 6.496079 7.571640 2.796108 5.628842 41 H 3.371672 5.128903 4.093413 3.183357 4.515384 42 H 3.388311 7.799566 4.631047 6.936518 6.026700 43 H 2.134222 7.888148 3.953958 6.557564 4.531528 44 H 2.794356 5.163904 2.704161 3.625315 2.586071 45 H 4.097227 4.597400 3.802838 2.518759 3.093422 46 H 4.291463 7.307734 6.166835 2.638709 3.062679 47 H 4.444620 8.538643 6.761856 3.911814 2.516202 48 H 3.115898 7.775865 5.644773 3.736529 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307179 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291962 4.959199 4.300408 0.000000 40 H 4.750649 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872415 10.181846 7.468403 5.552254 42 H 11.069562 12.229791 13.941323 11.687603 9.578407 43 H 9.649589 11.089927 13.089018 11.590443 9.267712 44 H 5.959301 7.005687 8.971320 8.263985 6.072743 45 H 4.826628 5.466979 7.273224 6.602158 4.538019 46 H 5.805937 6.864299 8.441841 6.355391 4.010028 47 H 5.389047 6.971806 8.869950 7.526409 5.130875 48 H 6.710903 8.106941 9.920522 8.073308 5.681904 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957382 4.500025 0.000000 45 H 4.551776 7.167042 6.063530 1.778650 0.000000 46 H 3.526547 6.486295 6.131782 4.755635 4.373539 47 H 4.898593 6.915766 6.024323 4.920829 4.846717 48 H 3.518236 5.189460 4.628732 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722633 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457802167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000003 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2593 2476. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000049 -0.000003658 -0.000001811 2 9 -0.000001068 -0.000001481 -0.000000426 3 9 0.000001502 0.000003807 0.000001269 4 8 0.000000508 0.000001219 0.000000236 5 7 -0.000002174 0.000000777 0.000001215 6 7 -0.000002773 0.000001889 0.000001413 7 7 -0.000003595 0.000002640 0.000002243 8 7 0.000000471 -0.000001101 -0.000000580 9 7 0.000001041 0.000001435 0.000000056 10 6 -0.000003115 0.000002640 0.000002630 11 6 -0.000003253 0.000001602 0.000001903 12 6 -0.000001727 -0.000000255 0.000000389 13 6 0.000000040 0.000000143 -0.000000086 14 6 0.000000753 -0.000001469 -0.000000822 15 6 0.000002458 -0.000000869 -0.000001172 16 6 0.000000618 -0.000001916 -0.000001037 17 6 0.000000144 -0.000003462 -0.000001652 18 6 0.000000574 -0.000001970 -0.000000972 19 6 0.000001476 0.000000388 0.000000486 20 6 0.000000648 -0.000001330 -0.000000828 21 6 0.000000042 -0.000001966 -0.000001102 22 6 -0.000000103 -0.000001266 -0.000000756 23 6 0.000000825 0.000000134 -0.000000452 24 6 0.000001425 0.000000885 -0.000000199 25 6 0.000001048 0.000000171 -0.000000321 26 6 0.000000092 0.000000484 0.000000194 27 6 0.000000792 0.000001892 0.000000740 28 6 0.000000985 0.000002392 0.000000944 29 6 0.000000493 0.000001701 0.000000521 30 6 -0.000000280 0.000000285 0.000000382 31 6 -0.000000373 -0.000000169 0.000000074 32 1 -0.000003389 0.000003652 0.000002787 33 1 -0.000002985 0.000001063 0.000001440 34 1 0.000000633 0.000000645 0.000000129 35 1 0.000000173 -0.000002079 -0.000001075 36 1 -0.000000166 -0.000004218 -0.000001956 37 1 -0.000000682 -0.000003036 -0.000001189 38 1 -0.000000323 -0.000001903 -0.000000684 39 1 0.000002143 0.000001842 0.000000214 40 1 0.000001830 0.000000691 -0.000000253 41 1 0.000001226 0.000002624 0.000000832 42 1 0.000000498 0.000002079 0.000000836 43 1 -0.000000718 -0.000000381 0.000000028 44 1 -0.000002306 -0.000001055 0.000000132 45 1 -0.000001764 -0.000000733 0.000000277 46 1 0.000002889 -0.000000145 -0.000001002 47 1 0.000002901 -0.000001967 -0.000001854 48 1 0.000002613 -0.000000648 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001588 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 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 25 73 76 77 96 100 DE= -5.18D-11 DEPred=-1.62D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00215 0.00326 0.00395 0.00639 Eigenvalues --- 0.00707 0.00816 0.01025 0.01377 0.01619 Eigenvalues --- 0.01707 0.01839 0.01967 0.02097 0.02111 Eigenvalues --- 0.02152 0.02155 0.02186 0.02199 0.02201 Eigenvalues --- 0.02211 0.02217 0.02232 0.02237 0.02249 Eigenvalues --- 0.02266 0.02280 0.02295 0.02329 0.02397 Eigenvalues --- 0.02499 0.03217 0.03340 0.04504 0.04861 Eigenvalues --- 0.05077 0.05417 0.05531 0.05599 0.05696 Eigenvalues --- 0.05982 0.05990 0.06645 0.06901 0.07931 Eigenvalues --- 0.08327 0.08488 0.08921 0.09900 0.12423 Eigenvalues --- 0.14344 0.15508 0.15717 0.15777 0.15932 Eigenvalues --- 0.15965 0.15998 0.16003 0.16007 0.16009 Eigenvalues --- 0.16023 0.16027 0.16250 0.17226 0.17657 Eigenvalues --- 0.18861 0.20276 0.21149 0.21989 0.22058 Eigenvalues --- 0.22730 0.22937 0.23225 0.23644 0.23795 Eigenvalues --- 0.24335 0.24563 0.24732 0.24917 0.25121 Eigenvalues --- 0.25260 0.25716 0.25922 0.26643 0.27181 Eigenvalues --- 0.29152 0.29575 0.29994 0.30228 0.31415 Eigenvalues --- 0.32559 0.33596 0.33734 0.34489 0.34563 Eigenvalues --- 0.34664 0.34828 0.35021 0.35381 0.35439 Eigenvalues --- 0.35515 0.35548 0.35566 0.35591 0.35596 Eigenvalues --- 0.35683 0.35932 0.36165 0.36354 0.36951 Eigenvalues --- 0.38611 0.38877 0.41122 0.42527 0.43087 Eigenvalues --- 0.43900 0.44628 0.45687 0.45828 0.46480 Eigenvalues --- 0.46915 0.47047 0.47383 0.47836 0.48069 Eigenvalues --- 0.48822 0.49913 0.50406 0.51819 0.52659 Eigenvalues --- 0.53284 0.53761 0.54181 0.56512 0.60395 Eigenvalues --- 0.65276 0.66457 1.30227 Eigenvalue 1 is 5.52D-07 Eigenvector: D16 D15 D14 D13 D19 1 -0.40951 -0.38726 -0.34149 -0.23714 -0.22202 D18 D17 D56 D59 D62 1 -0.19978 -0.15400 0.13445 0.13381 0.12932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.79839790D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.57472 1.57472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.951815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962884 7.941638 6.658581 2 9 0 -2.021701 10.798228 2.891784 3 9 0 2.340154 9.548765 -0.065740 4 8 0 1.107772 8.410810 4.429556 5 7 0 1.137124 11.162242 5.060800 6 7 0 2.176233 10.890404 5.875325 7 7 0 2.718785 12.534237 4.423084 8 7 0 -0.480997 7.355515 6.489416 9 7 0 3.709349 4.232378 12.048018 10 6 0 3.097581 11.737384 5.457455 11 6 0 1.480012 12.138084 4.199638 12 6 0 -0.086324 10.389864 5.134538 13 6 0 -0.045588 9.171309 4.177167 14 6 0 -1.328661 8.303233 4.361999 15 6 0 -1.298330 7.074216 3.443586 16 6 0 -1.460461 7.856819 5.794838 17 6 0 -2.194800 7.253628 8.031950 18 6 0 -0.875205 7.013562 7.768227 19 6 0 2.936709 4.705308 11.327132 20 6 0 0.108124 6.427774 8.697537 21 6 0 -0.141853 6.380002 10.075011 22 6 0 0.780159 5.813357 10.940731 23 6 0 1.975541 5.292000 10.432132 24 6 0 2.241569 5.342706 9.059764 25 6 0 1.310148 5.908423 8.201732 26 6 0 0.055288 9.666604 2.739412 27 6 0 1.169641 9.361774 1.958930 28 6 0 1.256981 9.855271 0.666162 29 6 0 0.273913 10.652398 0.102193 30 6 0 -0.842611 10.962912 0.872031 31 6 0 -0.929586 10.468186 2.162360 32 1 0 4.074024 11.786654 5.917675 33 1 0 0.802478 12.521158 3.448685 34 1 0 0.991269 7.991006 5.300418 35 1 0 -2.195767 8.921223 4.114655 36 1 0 -2.751495 7.047795 8.933984 37 1 0 -1.055103 6.803976 10.478662 38 1 0 0.586007 5.779412 12.006707 39 1 0 3.170524 4.938114 8.674141 40 1 0 1.505531 5.945678 7.136331 41 1 0 1.963365 8.748349 2.365250 42 1 0 0.385679 11.017548 -0.911551 43 1 0 -1.644743 11.582300 0.488381 44 1 0 -0.932471 11.037367 4.898124 45 1 0 -0.174740 10.048372 6.167507 46 1 0 -0.407996 6.477766 3.652708 47 1 0 -2.184025 6.456663 3.607615 48 1 0 -1.277979 7.380600 2.395321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820238 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664646 4.225887 4.798061 0.000000 5 N 5.453005 3.849067 5.507449 2.823067 0.000000 6 N 5.976557 5.150987 6.092874 3.062719 1.347996 7 N 7.640077 5.275492 5.404253 4.426969 2.188767 8 N 2.555762 5.212389 7.465876 2.807287 4.376121 9 N 9.344695 12.640884 13.299691 9.070196 10.171557 10 C 7.251181 5.802735 5.989109 4.010238 2.081229 11 C 6.587556 3.970856 5.063384 3.752866 1.345898 12 C 4.073220 2.990384 5.799838 2.416510 1.448734 13 C 4.022453 2.864280 4.882263 1.404386 2.478595 14 C 2.841782 2.977724 5.883572 2.439742 3.839577 15 C 3.722815 3.833539 5.628261 2.923687 5.025811 16 C 1.735085 4.170683 7.187052 2.960865 4.267562 17 C 1.717397 6.246235 9.560650 5.022279 5.933524 18 C 2.539891 6.278364 8.839504 4.126890 5.347072 19 C 8.189896 11.526691 12.394050 8.040666 9.175915 20 C 3.984999 7.572569 9.566481 4.811173 6.058043 21 C 4.697757 8.640215 10.910373 6.128369 7.046128 22 C 6.072623 9.873445 11.727287 7.017798 7.956857 23 C 6.756353 10.156444 11.333945 6.819891 8.000868 24 C 6.293367 9.272658 10.048656 5.669002 7.146924 25 C 4.977357 7.950281 9.091980 4.531248 6.123561 26 C 5.238775 2.370164 3.619858 2.354002 2.965829 27 C 6.417263 3.621917 2.346136 2.648047 3.586689 28 C 7.574849 4.073367 1.342717 4.033840 4.586434 29 C 7.798161 3.615651 2.348522 4.944301 5.058938 30 C 6.863514 2.344520 3.606829 4.793037 4.637334 31 C 5.543803 1.354142 4.062138 3.677473 3.626838 32 H 8.053023 6.876836 6.619343 4.733865 3.122420 33 H 6.741913 3.354790 4.852911 4.236777 2.134843 34 H 4.181193 4.770745 5.748196 0.973760 3.183619 35 H 2.831893 2.246967 6.200329 3.357537 4.126200 36 H 2.453793 7.148884 10.638363 6.086183 6.859416 37 H 4.418927 8.628388 11.412538 6.622056 7.290649 38 H 6.772908 10.727091 12.768281 8.038016 8.804783 39 H 7.120557 9.733232 9.916307 5.859272 7.478684 40 H 4.917197 7.348795 8.096212 3.682623 5.626374 41 H 6.584178 4.512206 2.586957 2.259940 3.711542 42 H 8.830686 4.506544 2.587024 5.986980 6.021178 43 H 7.284455 2.556015 4.507961 5.759128 5.368636 44 H 4.099430 2.295433 6.129106 3.358712 2.079731 45 H 3.528913 3.834568 6.740005 2.710521 2.046093 46 H 4.207808 4.674339 5.550695 2.576374 5.129760 47 H 3.481403 4.403175 6.597183 3.915381 5.940055 48 H 4.618339 3.532673 4.883507 3.300190 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464686 6.428647 0.000000 9 N 9.207708 11.315551 7.629616 0.000000 10 C 1.319421 1.359553 5.750821 10.006742 0.000000 11 C 2.202125 1.319630 5.653460 11.360774 2.087868 12 C 2.432790 3.601824 3.346451 10.005896 3.472367 13 C 3.282609 4.360220 2.972068 10.022120 4.254808 14 C 4.611712 5.855506 2.478428 10.051283 5.708330 15 C 5.705194 6.848975 3.166108 10.353219 6.717502 16 C 4.736524 6.420751 1.301190 8.886269 5.995695 17 C 6.081373 8.065485 2.308010 7.753433 7.398742 18 C 5.284341 7.388139 1.381191 6.860738 6.590689 19 C 8.279851 10.440570 6.489053 1.157718 9.161282 20 C 5.670716 7.897809 2.466489 5.386492 6.901228 21 C 6.584422 8.831881 3.731372 4.830817 7.779286 22 C 7.306419 9.560764 4.876778 3.507953 8.398265 23 C 7.221281 9.439866 5.083078 2.596146 8.218842 24 C 6.397021 8.569986 4.250937 3.509539 7.389269 25 C 5.566184 7.756536 2.869548 4.833136 6.686012 26 C 3.978699 4.260550 4.437484 11.381261 4.575088 27 C 4.322972 4.305395 5.222546 11.599590 4.647596 28 C 5.389981 4.840268 6.571121 12.929720 5.466867 29 C 6.083134 5.309315 7.227444 13.990054 6.150538 30 C 5.843939 5.269021 6.685738 13.817493 6.095164 31 C 4.859062 4.763407 5.349147 12.575025 5.355986 32 H 2.099207 2.151594 6.380447 9.735563 1.080589 33 H 3.230347 2.149850 6.130027 12.292367 3.149119 34 H 3.184520 4.939127 1.996280 8.188122 4.300762 35 H 5.108035 6.107522 3.321351 10.945040 6.144380 36 H 6.957266 8.965112 3.350487 7.704951 8.263788 37 H 6.952060 9.151401 4.067908 5.637020 8.172871 38 H 8.139097 10.377270 5.836359 3.485726 9.203159 39 H 6.652198 8.716458 4.893921 3.488759 7.522131 40 H 5.146872 7.227918 2.520403 5.649503 6.236754 41 H 4.117565 4.374733 4.992358 10.825823 4.447753 42 H 7.020252 6.016816 8.302767 15.001191 6.959656 43 H 6.640613 5.952180 7.431853 14.707578 6.870617 44 H 3.261987 3.974664 4.036344 10.907582 4.128461 45 H 2.514252 4.194642 2.729267 9.137414 3.750336 46 H 5.575809 6.859379 2.970300 9.616419 6.573413 47 H 6.619095 7.851079 3.465980 10.531842 7.694367 48 H 6.029986 6.829782 4.171022 11.311909 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336123 1.550192 0.000000 14 C 4.756163 2.548381 1.560126 0.000000 15 C 5.825252 3.914307 2.550549 1.534563 0.000000 16 C 5.433257 2.956445 2.519248 1.506547 2.483372 17 C 7.214483 4.761999 4.812064 3.914128 4.678560 18 C 6.674025 4.354086 4.270814 3.670322 4.345715 19 C 10.400447 8.933147 8.942106 8.924770 9.257299 20 C 7.397352 5.332066 5.290025 4.937468 5.477226 21 C 8.384865 6.363203 6.525736 6.143764 6.767213 22 C 9.270075 7.443593 7.596282 7.343454 7.881438 23 C 9.271375 7.635706 7.632732 7.538686 7.920499 24 C 8.389158 6.804432 6.612795 6.601535 6.860793 25 C 7.406368 5.607239 5.355518 5.238509 5.550062 26 C 3.204733 2.505950 1.524018 2.531183 3.008092 27 C 3.581201 3.566357 2.536460 3.624467 3.678044 28 C 4.212651 4.696449 3.806789 4.770071 4.688066 29 C 4.522278 5.052048 4.347542 5.121794 5.142008 30 C 4.224757 4.366843 3.843047 4.414750 4.684286 31 C 3.570045 3.090480 2.553975 3.112024 3.646443 32 H 3.131143 4.457894 5.180793 6.613876 7.562433 33 H 1.081540 2.859105 3.531486 4.813189 5.838031 34 H 4.318431 2.635003 1.931290 2.521942 3.087166 35 H 4.885363 2.765288 2.165576 1.093144 2.160361 36 H 8.138227 5.719122 5.870141 4.950114 5.679512 37 H 8.620073 6.508209 6.806778 6.303663 7.044464 38 H 10.108525 8.302710 8.556025 8.275093 8.863085 39 H 8.643991 7.270311 6.963196 7.082461 7.203631 40 H 6.853518 5.127568 4.644062 4.613851 4.771959 41 H 3.884445 3.816379 2.738217 3.875896 3.821542 42 H 5.345786 6.096882 5.430437 6.173881 6.111708 43 H 4.883279 5.043545 4.687997 5.084989 5.401487 44 H 2.742177 1.091383 2.188267 2.814229 4.237463 45 H 3.313248 1.091540 2.178847 2.763494 4.186622 46 H 5.991904 4.195689 2.767954 2.164035 1.091870 47 H 6.786325 4.711891 3.502371 2.170383 1.092123 48 H 5.787549 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737791 6.609429 5.703028 0.000000 20 C 3.595594 2.535449 1.474347 4.228776 0.000000 21 C 4.715889 3.025214 2.502090 3.721552 1.400788 22 C 5.972967 4.402927 3.774321 2.455155 2.420962 23 C 6.315767 5.196210 4.264612 1.438429 2.790349 24 C 5.539454 4.938563 3.764852 2.455698 2.420779 25 C 4.155198 3.758067 2.486971 3.723078 1.400146 26 C 3.861145 6.236690 5.761374 10.327922 6.781745 27 C 4.888406 7.255708 6.591163 10.609826 7.425900 28 C 6.138535 8.540384 7.941086 11.958256 8.807417 29 C 6.574916 8.973696 8.563275 12.979122 9.578877 30 C 5.853510 8.176285 7.947072 12.757351 9.094500 31 C 4.505104 6.810743 6.585069 11.495740 7.753084 32 H 6.788905 8.019765 7.120521 8.983383 7.223130 33 H 5.690465 7.598477 7.197686 11.300990 8.072293 34 H 2.504683 4.260989 3.244873 7.134552 3.842402 35 H 2.120529 4.257473 4.328008 9.804901 5.703334 36 H 3.489345 1.079789 2.209214 6.600762 2.935601 37 H 4.817780 2.736329 2.724471 4.588995 2.160331 38 H 6.862286 5.069999 4.650050 2.672326 3.405781 39 H 6.185083 5.878837 4.636388 2.673430 3.405573 40 H 3.774808 4.025582 2.684692 4.598870 2.150006 41 H 4.927422 7.185820 6.345008 9.879722 6.994630 42 H 7.640294 10.040526 9.641592 14.004910 10.652589 43 H 6.486266 8.714665 8.629120 13.629426 9.850479 44 H 3.346454 5.072574 4.942851 9.818231 6.063557 45 H 2.568047 3.920124 3.501860 8.053023 4.426036 46 H 2.756482 4.792952 4.176465 8.557186 5.071408 47 H 2.695909 4.495555 4.397027 9.427624 5.582302 48 H 3.437557 5.712115 5.400469 10.232205 6.522813 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040624 9.090356 9.055521 7.963841 6.748002 27 C 8.745384 9.665179 9.434388 8.229446 7.135681 28 C 10.127224 11.051298 10.803422 9.580460 8.506777 29 C 10.857409 11.880510 11.761677 10.597292 9.443602 30 C 10.304803 11.424973 11.467203 10.398936 9.160063 31 C 8.941131 10.082185 10.179479 9.159747 7.891886 32 H 8.018039 8.471181 8.183184 7.399668 6.885458 33 H 9.083708 10.056134 10.119552 9.224173 8.159501 34 H 5.164885 6.049781 5.881149 4.765441 3.585591 35 H 6.797222 8.069094 8.395331 7.546513 6.170301 36 H 2.925427 4.245403 5.260430 5.277674 4.281507 37 H 1.084764 2.136122 3.387187 3.875130 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335552 9.140734 8.776165 7.516137 6.523526 42 H 11.936904 12.950514 12.805808 11.622190 10.488553 43 H 11.010271 12.182466 12.310667 11.291792 10.020981 44 H 7.008301 8.169239 8.490643 7.734529 6.499941 45 H 5.359721 6.452197 6.740461 6.028847 4.845837 46 H 6.428559 7.414070 7.283397 6.127382 4.895895 47 H 6.782593 7.935668 8.076661 7.110044 5.797907 48 H 7.827491 8.928393 8.918406 7.807371 6.525344 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544926 5.476052 6.264532 7.038978 7.092981 33 H 3.034772 3.512249 3.880201 3.869194 3.431267 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741192 4.020846 4.968502 5.019575 4.063759 36 H 7.287587 8.329537 9.607637 10.007337 9.163355 37 H 8.326079 9.169386 10.532866 11.146647 10.470399 38 H 10.063531 10.683246 12.069415 12.867045 12.364894 39 H 8.202702 8.286516 9.589985 10.701481 10.643137 40 H 5.939813 6.211924 7.563714 8.552730 8.362288 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741295 3.983133 4.909231 4.960294 4.027784 45 H 3.456949 4.471118 5.687874 6.111806 5.415210 46 H 3.349243 3.698016 4.806157 5.522564 5.295054 47 H 4.008992 4.733382 5.660671 5.994467 5.439586 48 H 2.668672 3.179045 3.942082 4.286195 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393502 0.000000 33 H 2.978149 4.163943 0.000000 34 H 4.435484 4.928624 4.897636 0.000000 35 H 2.794238 7.125438 4.732074 3.525413 0.000000 36 H 7.802136 8.839832 8.525077 5.301012 5.200433 37 H 9.088623 8.481605 9.249721 5.693056 6.803267 38 H 11.008759 9.237398 10.896684 7.073167 8.938329 39 H 9.476070 7.437535 9.508711 5.044929 8.090189 40 H 7.150053 6.496098 7.571654 2.796141 5.628854 41 H 3.371672 5.128928 4.093358 3.183355 4.515383 42 H 3.388311 7.799599 4.631008 6.936517 6.026706 43 H 2.134222 7.888174 3.953953 6.557565 4.531536 44 H 2.794347 5.163905 2.704174 3.625318 2.586079 45 H 4.097223 4.597396 3.802844 2.518765 3.093415 46 H 4.291462 7.307727 6.166803 2.638709 3.062679 47 H 4.444626 8.538640 6.761846 3.911813 2.516204 48 H 3.115901 7.775875 5.644751 3.736532 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307211 0.000000 38 H 4.710555 2.465338 0.000000 39 H 6.291946 4.959200 4.300408 0.000000 40 H 4.750630 4.297056 4.959206 2.480373 0.000000 41 H 8.262570 8.872383 10.181816 7.468415 5.552277 42 H 11.069570 12.229759 13.941291 11.687617 9.578431 43 H 9.649604 11.089895 13.088987 11.590456 9.267738 44 H 5.959337 7.005643 8.971277 8.264004 6.072784 45 H 4.826647 5.466918 7.273170 6.602177 4.538064 46 H 5.805928 6.864314 8.441862 6.355401 4.010028 47 H 5.389033 6.971827 8.869977 7.526412 5.130864 48 H 6.710896 8.106945 9.920533 8.073320 5.681910 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476708 5.957369 4.500013 0.000000 45 H 4.551781 7.167039 6.063523 1.778651 0.000000 46 H 3.526535 6.486294 6.131785 4.755638 4.373540 47 H 4.898585 6.915773 6.024334 4.920838 4.846715 48 H 3.518231 5.189466 4.628739 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363022 0.0722637 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9466029132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000061 -0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2552 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000125 -0.000003598 -0.000001759 2 9 -0.000001008 -0.000001641 -0.000000394 3 9 0.000001703 0.000003730 0.000001197 4 8 0.000000787 0.000000886 0.000000351 5 7 -0.000001830 0.000001534 0.000001013 6 7 -0.000002519 0.000001125 0.000002100 7 7 -0.000003978 0.000002980 0.000002257 8 7 0.000000624 -0.000001262 -0.000000725 9 7 0.000001214 0.000001230 0.000000290 10 6 -0.000003681 0.000002635 0.000002145 11 6 -0.000002920 0.000001581 0.000001476 12 6 -0.000001855 -0.000000496 0.000000413 13 6 -0.000000167 0.000000146 0.000000061 14 6 0.000000799 -0.000001197 -0.000000942 15 6 0.000002379 -0.000001000 -0.000001200 16 6 0.000000230 -0.000001935 -0.000001217 17 6 0.000000008 -0.000003302 -0.000001668 18 6 0.000000467 -0.000002021 -0.000000861 19 6 0.000001083 0.000000701 -0.000000063 20 6 0.000000579 -0.000001220 -0.000000738 21 6 -0.000000092 -0.000002002 -0.000000930 22 6 0.000000017 -0.000001252 -0.000000603 23 6 0.000000883 0.000000066 -0.000000229 24 6 0.000001543 0.000000722 -0.000000166 25 6 0.000001367 0.000000183 -0.000000389 26 6 0.000000056 0.000000665 0.000000187 27 6 0.000000862 0.000001958 0.000000610 28 6 0.000000839 0.000002472 0.000001034 29 6 0.000000357 0.000001658 0.000000577 30 6 -0.000000265 0.000000310 0.000000195 31 6 -0.000000391 -0.000000225 0.000000159 32 1 -0.000003464 0.000003572 0.000002857 33 1 -0.000002888 0.000001089 0.000001659 34 1 0.000000648 0.000000777 0.000000133 35 1 0.000000219 -0.000002096 -0.000001078 36 1 -0.000000131 -0.000004160 -0.000001952 37 1 -0.000000588 -0.000003060 -0.000001206 38 1 -0.000000351 -0.000001881 -0.000000751 39 1 0.000002105 0.000001820 0.000000205 40 1 0.000001810 0.000000641 -0.000000242 41 1 0.000001231 0.000002628 0.000000840 42 1 0.000000514 0.000002084 0.000000819 43 1 -0.000000721 -0.000000402 0.000000056 44 1 -0.000002220 -0.000001072 0.000000258 45 1 -0.000001824 -0.000000660 0.000000223 46 1 0.000002898 -0.000000185 -0.000001025 47 1 0.000002939 -0.000001897 -0.000001856 48 1 0.000002605 -0.000000629 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004160 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000098 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 38 39 73 76 77 96 101 DE= 6.23D-11 DEPred=-3.95D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 1 Eigenvalues --- 0.00000 0.00194 0.00288 0.00427 0.00505 Eigenvalues --- 0.00704 0.00888 0.00963 0.01299 0.01567 Eigenvalues --- 0.01694 0.01827 0.01939 0.02092 0.02103 Eigenvalues --- 0.02151 0.02154 0.02159 0.02189 0.02197 Eigenvalues --- 0.02210 0.02213 0.02220 0.02234 0.02241 Eigenvalues --- 0.02260 0.02272 0.02288 0.02298 0.02408 Eigenvalues --- 0.02501 0.03053 0.03373 0.04492 0.04789 Eigenvalues --- 0.05059 0.05269 0.05407 0.05546 0.05673 Eigenvalues --- 0.05793 0.06065 0.06625 0.06841 0.07530 Eigenvalues --- 0.07843 0.08428 0.08756 0.09537 0.12069 Eigenvalues --- 0.13283 0.15405 0.15745 0.15878 0.15938 Eigenvalues --- 0.15959 0.15972 0.15999 0.16003 0.16006 Eigenvalues --- 0.16016 0.16036 0.16223 0.16925 0.18030 Eigenvalues --- 0.18770 0.19549 0.20397 0.21533 0.21994 Eigenvalues --- 0.22457 0.22915 0.23321 0.23709 0.23775 Eigenvalues --- 0.24292 0.24596 0.24809 0.24886 0.25151 Eigenvalues --- 0.25227 0.25542 0.25915 0.26430 0.27160 Eigenvalues --- 0.28889 0.29314 0.29848 0.30579 0.31398 Eigenvalues --- 0.33030 0.33684 0.34050 0.34477 0.34562 Eigenvalues --- 0.34656 0.34734 0.35047 0.35397 0.35424 Eigenvalues --- 0.35511 0.35537 0.35553 0.35585 0.35605 Eigenvalues --- 0.35608 0.35944 0.36076 0.36342 0.37624 Eigenvalues --- 0.38441 0.39832 0.41148 0.42445 0.42941 Eigenvalues --- 0.43882 0.44277 0.45130 0.45832 0.46256 Eigenvalues --- 0.46634 0.46921 0.47342 0.47759 0.48011 Eigenvalues --- 0.48791 0.49570 0.50548 0.51459 0.52715 Eigenvalues --- 0.53381 0.53658 0.54181 0.56272 0.60163 Eigenvalues --- 0.64819 0.68415 1.29870 Eigenvalue 1 is 6.36D-07 Eigenvector: D63 D65 D67 D16 D15 1 -0.25604 -0.25346 -0.24990 -0.23356 -0.22795 D64 D66 D68 D14 D56 1 -0.22466 -0.22208 -0.21852 -0.19881 0.15427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.12510791D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34609 0.65391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 0.00000 1.85810 A18 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 -0.00000 0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 0.00000 1.91374 A22 1.93137 0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90594 A26 1.92520 -0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24643 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 -0.00000 0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 0.00000 -0.00000 2.12978 A68 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 -0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 -0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 -0.00000 0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A80 2.08020 -0.00000 -0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 -0.00000 0.00000 0.00000 2.07909 A82 2.05504 0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 -0.00000 0.00000 0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 -0.00001 -0.00001 3.12134 D3 0.00730 0.00000 -0.00000 -0.00000 -0.00000 0.00730 D4 -3.11141 0.00000 -0.00000 -0.00000 -0.00001 -3.11142 D5 1.21176 -0.00000 -0.00000 0.00000 0.00000 1.21176 D6 -0.90989 -0.00000 -0.00000 0.00000 0.00000 -0.90989 D7 -3.00711 0.00000 -0.00000 0.00000 0.00000 -3.00711 D8 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00001 0.00001 3.08294 D10 -0.00847 -0.00000 -0.00000 0.00000 0.00000 -0.00847 D11 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D12 -3.07726 -0.00000 -0.00000 -0.00001 -0.00001 -3.07727 D13 0.07166 0.00000 0.00000 -0.00001 -0.00001 0.07165 D14 -1.57958 0.00000 0.00001 -0.00001 0.00001 -1.57958 D15 2.56552 -0.00000 0.00001 -0.00001 0.00000 2.56552 D16 0.51206 0.00000 0.00001 -0.00001 0.00001 0.51206 D17 1.48215 0.00000 0.00001 0.00000 0.00002 1.48217 D18 -0.65594 0.00000 0.00001 0.00000 0.00002 -0.65592 D19 -2.70939 0.00000 0.00002 0.00000 0.00002 -2.70938 D20 -0.00332 0.00000 0.00000 -0.00000 0.00000 -0.00332 D21 3.13159 -0.00000 -0.00000 0.00000 0.00000 3.13159 D22 -0.00153 -0.00000 -0.00000 0.00000 0.00000 -0.00152 D23 -3.13632 -0.00000 -0.00000 0.00000 0.00000 -3.13632 D24 0.00591 0.00000 0.00000 -0.00000 -0.00000 0.00590 D25 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D26 -0.00638 0.00000 0.00000 -0.00000 0.00000 -0.00638 D27 -3.12794 0.00000 -0.00000 0.00001 0.00001 -3.12794 D28 0.01236 -0.00000 -0.00000 -0.00000 -0.00000 0.01236 D29 3.14048 -0.00000 -0.00000 0.00000 -0.00000 3.14048 D30 0.93779 0.00000 0.00001 -0.00000 0.00001 0.93780 D31 3.06597 0.00000 0.00001 -0.00000 0.00001 3.06598 D32 -1.10172 -0.00000 0.00001 -0.00000 0.00001 -1.10171 D33 3.06018 0.00000 0.00001 -0.00000 0.00001 3.06018 D34 -1.09483 0.00000 0.00001 -0.00000 0.00001 -1.09482 D35 1.02066 -0.00000 0.00001 -0.00000 0.00001 1.02067 D36 -1.11782 0.00000 0.00001 0.00000 0.00001 -1.11781 D37 1.01036 0.00000 0.00001 -0.00000 0.00001 1.01037 D38 3.12585 -0.00000 0.00001 -0.00000 0.00001 3.12586 D39 -1.00423 0.00000 0.00000 -0.00000 -0.00000 -1.00423 D40 1.11887 0.00000 0.00000 -0.00000 -0.00000 1.11887 D41 -3.09978 0.00000 0.00000 -0.00000 -0.00000 -3.09978 D42 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D43 -0.99880 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0.00000 -0.00000 0.00000 -1.09486 D62 0.99960 0.00000 0.00000 -0.00000 0.00000 0.99960 D63 2.35118 -0.00000 -0.00002 0.00002 0.00001 2.35118 D64 -0.81209 -0.00000 -0.00001 0.00001 -0.00000 -0.81209 D65 -1.79332 0.00000 -0.00001 0.00002 0.00001 -1.79331 D66 1.32660 0.00000 -0.00001 0.00001 0.00000 1.32660 D67 0.28815 -0.00000 -0.00001 0.00002 0.00001 0.28815 D68 -2.87512 -0.00000 -0.00001 0.00001 -0.00000 -2.87512 D69 -0.01253 -0.00000 0.00000 0.00000 0.00000 -0.01253 D70 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D71 3.10390 0.00000 0.00000 0.00000 0.00001 3.10391 D72 -0.02313 0.00000 0.00000 0.00000 0.00001 -0.02313 D73 2.85809 0.00000 0.00004 0.00005 0.00009 2.85818 D74 -0.28511 0.00000 0.00004 0.00005 0.00009 -0.28502 D75 -0.29875 0.00000 0.00004 0.00005 0.00009 -0.29866 D76 2.84124 0.00000 0.00003 0.00005 0.00009 2.84133 D77 3.12801 -0.00000 -0.00000 0.00000 -0.00000 3.12801 D78 -0.03281 -0.00000 0.00000 0.00000 0.00000 -0.03280 D79 -0.01199 -0.00000 0.00000 0.00000 0.00000 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D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 -0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.385058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962882 7.941664 6.658596 2 9 0 -2.021688 10.798242 2.891785 3 9 0 2.340138 9.548714 -0.065753 4 8 0 1.107772 8.410805 4.429559 5 7 0 1.137141 11.162248 5.060785 6 7 0 2.176258 10.890409 5.875298 7 7 0 2.718788 12.534257 4.423066 8 7 0 -0.480999 7.355529 6.489427 9 7 0 3.709342 4.232349 12.048010 10 6 0 3.097598 11.737397 5.457426 11 6 0 1.480015 12.138100 4.199628 12 6 0 -0.086307 10.389871 5.134535 13 6 0 -0.045584 9.171313 4.177169 14 6 0 -1.328662 8.303248 4.362010 15 6 0 -1.298346 7.074227 3.443602 16 6 0 -1.460461 7.856839 5.794850 17 6 0 -2.194800 7.253649 8.031962 18 6 0 -0.875206 7.013574 7.768238 19 6 0 2.936703 4.705287 11.327128 20 6 0 0.108122 6.427778 8.697544 21 6 0 -0.141898 6.379908 10.075007 22 6 0 0.780112 5.813255 10.940723 23 6 0 1.975537 5.291988 10.432133 24 6 0 2.241609 5.342793 9.059778 25 6 0 1.310189 5.908517 8.201749 26 6 0 0.055291 9.666598 2.739411 27 6 0 1.169636 9.361751 1.958926 28 6 0 1.256973 9.855237 0.666153 29 6 0 0.273908 10.652367 0.102182 30 6 0 -0.842608 10.962898 0.872025 31 6 0 -0.929580 10.468185 2.162359 32 1 0 4.074046 11.786669 5.917637 33 1 0 0.802472 12.521178 3.448686 34 1 0 0.991265 7.991006 5.300422 35 1 0 -2.195764 8.921244 4.114667 36 1 0 -2.751496 7.047823 8.933997 37 1 0 -1.055184 6.803806 10.478655 38 1 0 0.585924 5.779233 12.006689 39 1 0 3.170597 4.938272 8.674160 40 1 0 1.505606 5.945846 7.136357 41 1 0 1.963357 8.748323 2.365246 42 1 0 0.385671 11.017506 -0.911567 43 1 0 -1.644737 11.582290 0.488374 44 1 0 -0.932455 11.037375 4.898126 45 1 0 -0.174717 10.048383 6.167506 46 1 0 -0.408016 6.477769 3.652723 47 1 0 -2.184046 6.456682 3.607636 48 1 0 -1.277996 7.380606 2.395336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820243 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664646 4.225886 4.798062 0.000000 5 N 5.453013 3.849059 5.507458 2.823074 0.000000 6 N 5.976573 5.150980 6.092873 3.062722 1.347996 7 N 7.640084 5.275479 5.404289 4.426993 2.188767 8 N 2.555761 5.212391 7.465874 2.807287 4.376130 9 N 9.344698 12.640890 13.299689 9.070197 10.171580 10 C 7.251194 5.802724 5.989122 4.010254 2.081229 11 C 6.587559 3.970843 5.063419 3.752887 1.345897 12 C 4.073225 2.990383 5.799843 2.416510 1.448734 13 C 4.022455 2.864279 4.882263 1.404386 2.478597 14 C 2.841782 2.977724 5.883568 2.439742 3.839577 15 C 3.722810 3.833538 5.628253 2.923689 5.025813 16 C 1.735085 4.170685 7.187049 2.960865 4.267566 17 C 1.717396 6.246240 9.560647 5.022280 5.933537 18 C 2.539892 6.278370 8.839502 4.126892 5.347087 19 C 8.189899 11.526697 12.394048 8.040667 9.175938 20 C 3.985001 7.572574 9.566479 4.811174 6.058061 21 C 4.697756 8.640253 10.910402 6.128402 7.046215 22 C 6.072623 9.873478 11.727312 7.017826 7.956938 23 C 6.756357 10.156450 11.333943 6.819892 8.000890 24 C 6.293373 9.272635 10.048622 5.668970 7.146877 25 C 4.977363 7.950253 9.091943 4.531207 6.123504 26 C 5.238776 2.370164 3.619858 2.354003 2.965830 27 C 6.417262 3.621917 2.346136 2.648047 3.586695 28 C 7.574847 4.073366 1.342717 4.033840 4.586440 29 C 7.798159 3.615651 2.348522 4.944302 5.058942 30 C 6.863514 2.344520 3.606829 4.793038 4.637334 31 C 5.543805 1.354143 4.062138 3.677473 3.626835 32 H 8.053039 6.876826 6.619353 4.733880 3.122420 33 H 6.741910 3.354776 4.852962 4.236801 2.134843 34 H 4.181190 4.770743 5.748196 0.973760 3.183628 35 H 2.831894 2.246967 6.200326 3.357537 4.126196 36 H 2.453790 7.148887 10.638360 6.086184 6.859429 37 H 4.418924 8.628455 11.412593 6.622113 7.290790 38 H 6.772905 10.727142 12.768325 8.038060 8.804901 39 H 7.120565 9.733187 9.916246 5.859213 7.478590 40 H 4.917208 7.348737 8.096141 3.682534 5.626244 41 H 6.584177 4.512205 2.586957 2.259941 3.711550 42 H 8.830684 4.506544 2.587024 5.986981 6.021183 43 H 7.284456 2.556014 4.507962 5.759128 5.368633 44 H 4.099429 2.295434 6.129117 3.358713 2.079730 45 H 3.528923 3.834571 6.740006 2.710516 2.046093 46 H 4.207802 4.674339 5.550687 2.576376 5.129765 47 H 3.481395 4.403174 6.597173 3.915382 5.940057 48 H 4.618335 3.532672 4.883497 3.300191 5.219035 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464701 6.428663 0.000000 9 N 9.207740 11.315593 7.629617 0.000000 10 C 1.319421 1.359553 5.750840 10.006786 0.000000 11 C 2.202126 1.319630 5.653472 11.360805 2.087868 12 C 2.432791 3.601824 3.346453 10.005907 3.472368 13 C 3.282609 4.360231 2.972069 10.022124 4.254814 14 C 4.611715 5.855512 2.478428 10.051284 5.708336 15 C 5.705197 6.848988 3.166107 10.353215 6.717512 16 C 4.736534 6.420759 1.301190 8.886271 5.995706 17 C 6.081395 8.065500 2.308009 7.753437 7.398764 18 C 5.284365 7.388160 1.381192 6.860739 6.590716 19 C 8.279883 10.440610 6.489054 1.157718 9.161324 20 C 5.670744 7.897837 2.466489 5.386494 6.901260 21 C 6.584530 8.831986 3.731382 4.830817 7.779401 22 C 7.306521 9.560867 4.876787 3.507953 8.398377 23 C 7.221312 9.439903 5.083080 2.596146 8.218882 24 C 6.396970 8.569945 4.250930 3.509538 7.389223 25 C 5.566121 7.756483 2.869537 4.833136 6.685955 26 C 3.978694 4.260561 4.437484 11.381264 4.575090 27 C 4.322969 4.305421 5.222544 11.599590 4.647605 28 C 5.389978 4.840294 6.571119 12.929720 5.466875 29 C 6.083130 5.309330 7.227443 13.990055 6.150541 30 C 5.843934 5.269023 6.685737 13.817496 6.095160 31 C 4.859056 4.763406 5.349147 12.575029 5.355981 32 H 2.099207 2.151594 6.380469 9.735616 1.080589 33 H 3.230347 2.149850 6.130035 12.292394 3.149119 34 H 3.184530 4.939151 1.996278 8.188124 4.300783 35 H 5.108035 6.107519 3.321351 10.945043 6.144380 36 H 6.957289 8.965125 3.350487 7.704960 8.263810 37 H 6.952225 9.151562 4.067926 5.637018 8.173044 38 H 8.139241 10.377418 5.836371 3.485727 9.203319 39 H 6.652089 8.716360 4.893910 3.488758 7.522022 40 H 5.146723 7.227788 2.520382 5.649501 6.236611 41 H 4.117564 4.374768 4.992356 10.825821 4.447769 42 H 7.020249 6.016832 8.302765 15.001192 6.959659 43 H 6.640607 5.952175 7.431852 14.707582 6.870610 44 H 3.261988 3.974659 4.036341 10.907589 4.128459 45 H 2.514255 4.194641 2.729269 9.137423 3.750337 46 H 5.575815 6.859400 2.970299 9.616413 6.573429 47 H 6.619100 7.851090 3.465979 10.531837 7.694377 48 H 6.029986 6.829794 4.171021 11.311905 6.892303 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548379 1.560126 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956445 2.519248 1.506547 2.483371 17 C 7.214492 4.762007 4.812067 3.914128 4.678554 18 C 6.674040 4.354094 4.270818 3.670323 4.345711 19 C 10.400476 8.933158 8.942110 8.924771 9.257295 20 C 7.397372 5.332075 5.290028 4.937468 5.477222 21 C 8.384954 6.363267 6.525773 6.143776 6.767200 22 C 9.270161 7.443649 7.596314 7.343464 7.881425 23 C 9.271402 7.635716 7.632736 7.538688 7.920496 24 C 8.389117 6.804390 6.612767 6.601527 6.860800 25 C 7.406316 5.607187 5.355483 5.238499 5.550072 26 C 3.204746 2.505952 1.524018 2.531181 3.008090 27 C 3.581228 3.566360 2.536460 3.624464 3.678039 28 C 4.212679 4.696453 3.806789 4.770067 4.688059 29 C 4.522296 5.052053 4.347542 5.121790 5.141999 30 C 4.224763 4.366846 3.843046 4.414747 4.684279 31 C 3.570046 3.090481 2.553975 3.112023 3.646440 32 H 3.131143 4.457896 5.180798 6.613883 7.562444 33 H 1.081539 2.859105 3.531498 4.813193 5.838042 34 H 4.318450 2.635002 1.931289 2.521939 3.087165 35 H 4.885359 2.765286 2.165575 1.093144 2.160361 36 H 8.138234 5.719128 5.870143 4.950113 5.679505 37 H 8.620214 6.508318 6.806842 6.303686 7.044446 38 H 10.108650 8.302794 8.556074 8.275108 8.863067 39 H 8.643901 7.270235 6.963145 7.082446 7.203645 40 H 6.853396 5.127460 4.643988 4.613830 4.771984 41 H 3.884478 3.816382 2.738216 3.875893 3.821538 42 H 5.345805 6.096887 5.430437 6.173876 6.111699 43 H 4.883279 5.043548 4.687996 5.084985 5.401480 44 H 2.742172 1.091383 2.188267 2.814224 4.237460 45 H 3.313246 1.091540 2.178846 2.763495 4.186622 46 H 5.991920 4.195689 2.767955 2.164035 1.091870 47 H 6.786332 4.711889 3.502371 2.170384 1.092123 48 H 5.787559 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715897 3.025205 2.502091 3.721551 1.400788 22 C 5.972974 4.402923 3.774322 2.455155 2.420963 23 C 6.315769 5.196215 4.264614 1.438428 2.790351 24 C 5.539450 4.938573 3.764854 2.455697 2.420779 25 C 4.155192 3.758078 2.486973 3.723078 1.400146 26 C 3.861145 6.236692 5.761377 10.327925 6.781747 27 C 4.888404 7.255707 6.591163 10.609826 7.425900 28 C 6.138532 8.540382 7.941086 11.958255 8.807416 29 C 6.574913 8.973695 8.563276 12.979124 9.578877 30 C 5.853508 8.176286 7.947074 12.757354 9.094502 31 C 4.505103 6.810746 6.585072 11.495744 7.753087 32 H 6.788918 8.019792 7.120552 8.983435 7.223168 33 H 5.690466 7.598481 7.197696 11.301015 8.072308 34 H 2.504680 4.260987 3.244874 7.134554 3.842403 35 H 2.120530 4.257473 4.328009 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600770 2.935606 37 H 4.817796 2.736310 2.724473 4.588992 2.160332 38 H 6.862295 5.069989 4.650050 2.672326 3.405782 39 H 6.185076 5.878850 4.636389 2.673430 3.405573 40 H 3.774797 4.025601 2.684695 4.598868 2.150006 41 H 4.927419 7.185818 6.345008 9.879720 6.994628 42 H 7.640291 10.040525 9.641592 14.004911 10.652589 43 H 6.486265 8.714667 8.629123 13.629430 9.850481 44 H 3.346448 5.072576 4.942853 9.818238 6.063561 45 H 2.568049 3.920136 3.501870 8.053031 4.426045 46 H 2.756480 4.792944 4.176460 8.557180 5.071402 47 H 2.695908 4.495545 4.397022 9.427620 5.582296 48 H 3.437556 5.712110 5.400466 10.232201 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416580 2.791422 2.407781 1.387012 0.000000 26 C 8.040659 9.090387 9.055525 7.963813 6.747969 27 C 8.745416 9.665207 9.434389 8.229414 7.135645 28 C 10.127255 11.051326 10.803422 9.580428 8.506741 29 C 10.857442 11.880540 11.761679 10.597261 9.443568 30 C 10.304838 11.425005 11.467207 10.398908 9.160031 31 C 8.941167 10.082217 10.179483 9.159720 7.891855 32 H 8.018165 8.471308 8.183232 7.399622 6.885401 33 H 9.083786 10.056209 10.119575 9.224135 8.159453 34 H 5.164916 6.049808 5.881151 4.765411 3.585550 35 H 6.797236 8.069107 8.395334 7.546504 6.170290 36 H 2.925410 4.245394 5.260439 5.277694 4.281529 37 H 1.084764 2.136120 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335581 9.140760 8.776164 7.516103 6.523488 42 H 11.936937 12.950544 12.805809 11.622159 10.488519 43 H 11.010306 12.182498 12.310671 11.291766 10.020950 44 H 7.008358 8.169290 8.490649 7.734488 6.499890 45 H 5.359791 6.452256 6.740469 6.028801 4.845780 46 H 6.428540 7.414052 7.283392 6.127391 4.895908 47 H 6.782563 7.935641 8.076658 7.110065 5.797933 48 H 7.827482 8.928384 8.918403 7.807374 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544927 5.476058 6.264537 7.038978 7.092975 33 H 3.034794 3.512288 3.880245 3.869228 3.431284 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741191 4.020844 4.968499 5.019572 4.063756 36 H 7.287588 8.329536 9.607635 10.007336 9.163355 37 H 8.326141 9.169443 10.532924 11.146708 10.470462 38 H 10.063580 10.683292 12.069461 12.867094 12.364945 39 H 8.202649 8.286458 9.589926 10.701425 10.643085 40 H 5.939743 6.211850 7.563643 8.552663 8.362224 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983140 4.909241 4.960305 4.027793 45 H 3.456949 4.471118 5.687875 6.111810 5.415214 46 H 3.349242 3.698012 4.806150 5.522556 5.295048 47 H 4.008990 4.733377 5.660663 5.994457 5.439578 48 H 2.668670 3.179039 3.942072 4.286184 3.916995 31 32 33 34 35 31 C 0.000000 32 H 6.393496 0.000000 33 H 2.978157 4.163943 0.000000 34 H 4.435482 4.928645 4.897655 0.000000 35 H 2.794236 7.125439 4.732068 3.525410 0.000000 36 H 7.802137 8.839859 8.525077 5.301012 5.200432 37 H 9.088687 8.481792 9.249847 5.693109 6.803294 38 H 11.008809 9.237578 10.896795 7.073207 8.938347 39 H 9.476020 7.437418 9.508631 5.044877 8.090173 40 H 7.149989 6.495951 7.571546 2.796048 5.628832 41 H 3.371672 5.128941 4.093401 3.183355 4.515381 42 H 3.388311 7.799599 4.631042 6.936516 6.026703 43 H 2.134222 7.888165 3.953959 6.557563 4.531533 44 H 2.794353 5.163903 2.704166 3.625315 2.586072 45 H 4.097226 4.597397 3.802840 2.518759 3.093416 46 H 4.291460 7.307745 6.166822 2.638709 3.062679 47 H 4.444622 8.538652 6.761853 3.911812 2.516204 48 H 3.115897 7.775882 5.644764 3.736531 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307160 0.000000 38 H 4.710535 2.465335 0.000000 39 H 6.291973 4.959198 4.300407 0.000000 40 H 4.750662 4.297057 4.959205 2.480371 0.000000 41 H 8.262568 8.872437 10.181859 7.468354 5.552199 42 H 11.069568 12.229819 13.941340 11.687560 9.578364 43 H 9.649604 11.089959 13.089038 11.590406 9.267677 44 H 5.959336 7.005746 8.971355 8.263930 6.072685 45 H 4.826658 5.467038 7.273258 6.602097 4.537948 46 H 5.805921 6.864289 8.441838 6.355420 4.010062 47 H 5.389023 6.971780 8.869936 7.526449 5.130921 48 H 6.710890 8.106935 9.920520 8.073328 5.681924 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957380 4.500021 0.000000 45 H 4.551780 7.167043 6.063528 1.778651 0.000000 46 H 3.526531 6.486285 6.131779 4.755636 4.373539 47 H 4.898581 6.915761 6.024326 4.920832 4.846715 48 H 3.518227 5.189454 4.628730 4.444696 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363019 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456743772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000077 -0.000011 0.000020 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2791 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3211 2677. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000082 -0.000003485 -0.000001700 2 9 -0.000001003 -0.000001623 -0.000000384 3 9 0.000001644 0.000003759 0.000001253 4 8 0.000000727 0.000001048 0.000000177 5 7 -0.000002040 0.000001307 0.000001228 6 7 -0.000002646 0.000001320 0.000002046 7 7 -0.000003596 0.000003045 0.000002341 8 7 0.000000616 -0.000001140 -0.000000539 9 7 0.000001123 0.000001313 0.000000240 10 6 -0.000003799 0.000002568 0.000001962 11 6 -0.000002746 0.000001405 0.000001524 12 6 -0.000001712 -0.000000363 0.000000531 13 6 0.000000101 0.000000105 -0.000000044 14 6 0.000000558 -0.000001359 -0.000000889 15 6 0.000002460 -0.000000961 -0.000001216 16 6 0.000000434 -0.000002172 -0.000001109 17 6 -0.000000019 -0.000003547 -0.000001630 18 6 0.000000486 -0.000001771 -0.000001263 19 6 0.000001438 0.000000496 0.000000197 20 6 0.000000513 -0.000001245 -0.000000594 21 6 -0.000000094 -0.000001885 -0.000000932 22 6 -0.000000007 -0.000001201 -0.000000543 23 6 0.000000616 0.000000209 -0.000000341 24 6 0.000001579 0.000000706 -0.000000434 25 6 0.000001388 0.000000040 -0.000000414 26 6 0.000000120 0.000000735 0.000000461 27 6 0.000000925 0.000001959 0.000000542 28 6 0.000000878 0.000002471 0.000000883 29 6 0.000000352 0.000001662 0.000000701 30 6 -0.000000233 0.000000292 0.000000125 31 6 -0.000000476 -0.000000137 0.000000040 32 1 -0.000003564 0.000003575 0.000002793 33 1 -0.000003076 0.000001129 0.000001511 34 1 0.000000697 0.000000684 0.000000261 35 1 0.000000198 -0.000002113 -0.000001076 36 1 -0.000000159 -0.000004236 -0.000001892 37 1 -0.000000625 -0.000002978 -0.000001200 38 1 -0.000000343 -0.000001818 -0.000000701 39 1 0.000002098 0.000001752 0.000000178 40 1 0.000001777 0.000000593 -0.000000263 41 1 0.000001243 0.000002609 0.000000845 42 1 0.000000508 0.000002093 0.000000830 43 1 -0.000000694 -0.000000398 0.000000044 44 1 -0.000002231 -0.000001073 0.000000221 45 1 -0.000001881 -0.000000681 0.000000247 46 1 0.000002874 -0.000000170 -0.000001013 47 1 0.000002939 -0.000001901 -0.000001851 48 1 0.000002572 -0.000000622 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004236 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000103 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 38 39 58 65 73 76 77 96 102 DE= 1.68D-11 DEPred=-1.39D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 -1 Eigenvalues --- 0.00000 0.00105 0.00250 0.00307 0.00400 Eigenvalues --- 0.00577 0.00895 0.00947 0.01326 0.01628 Eigenvalues --- 0.01691 0.01822 0.01952 0.02089 0.02109 Eigenvalues --- 0.02134 0.02152 0.02165 0.02187 0.02200 Eigenvalues --- 0.02208 0.02211 0.02218 0.02233 0.02242 Eigenvalues --- 0.02258 0.02273 0.02293 0.02295 0.02413 Eigenvalues --- 0.02502 0.03000 0.03262 0.04393 0.04712 Eigenvalues --- 0.04819 0.05137 0.05438 0.05520 0.05662 Eigenvalues --- 0.05787 0.05940 0.06670 0.06816 0.07405 Eigenvalues --- 0.08059 0.08510 0.08711 0.09491 0.12304 Eigenvalues --- 0.12913 0.15381 0.15726 0.15840 0.15909 Eigenvalues --- 0.15968 0.15977 0.15997 0.16002 0.16006 Eigenvalues --- 0.16015 0.16043 0.16090 0.16838 0.17831 Eigenvalues --- 0.18522 0.19724 0.20320 0.21713 0.21998 Eigenvalues --- 0.22601 0.22942 0.23257 0.23624 0.23758 Eigenvalues --- 0.24140 0.24577 0.24821 0.24872 0.25106 Eigenvalues --- 0.25224 0.25281 0.25889 0.26393 0.26662 Eigenvalues --- 0.28674 0.29326 0.29833 0.30480 0.31437 Eigenvalues --- 0.33102 0.34034 0.34390 0.34511 0.34565 Eigenvalues --- 0.34683 0.34762 0.35027 0.35220 0.35405 Eigenvalues --- 0.35494 0.35537 0.35545 0.35569 0.35600 Eigenvalues --- 0.35606 0.35946 0.36207 0.36442 0.37116 Eigenvalues --- 0.37771 0.39173 0.40655 0.42429 0.43117 Eigenvalues --- 0.43670 0.43898 0.45332 0.45829 0.46145 Eigenvalues --- 0.46442 0.46922 0.47257 0.47348 0.47939 Eigenvalues --- 0.48136 0.49003 0.49917 0.50999 0.52797 Eigenvalues --- 0.53257 0.53627 0.54312 0.56255 0.60059 Eigenvalues --- 0.64715 0.69173 1.29779 Eigenvalue 1 is 3.26D-06 Eigenvector: D13 D7 D6 D12 D5 1 0.32584 -0.30091 -0.29124 0.28757 -0.28287 D16 D15 D14 D9 D56 1 0.28174 0.27500 0.24388 -0.22908 -0.12004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.39483418D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47169 0.52831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87997 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 0.00000 1.91395 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90594 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 -0.00000 0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 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D115 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 -0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-6.111359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962852 7.941724 6.658609 2 9 0 -2.021704 10.798202 2.891781 3 9 0 2.340167 9.548784 -0.065738 4 8 0 1.107791 8.410814 4.429554 5 7 0 1.137117 11.162266 5.060771 6 7 0 2.176246 10.890441 5.875274 7 7 0 2.718729 12.534307 4.423040 8 7 0 -0.480992 7.355499 6.489423 9 7 0 3.709304 4.232281 12.048021 10 6 0 3.097563 11.737449 5.457393 11 6 0 1.479963 12.138126 4.199614 12 6 0 -0.086316 10.389864 5.134532 13 6 0 -0.045575 9.171307 4.177165 14 6 0 -1.328643 8.303223 4.362003 15 6 0 -1.298301 7.074197 3.443605 16 6 0 -1.460445 7.856829 5.794847 17 6 0 -2.194778 7.253705 8.031978 18 6 0 -0.875195 7.013582 7.768245 19 6 0 2.936676 4.705228 11.327134 20 6 0 0.108123 6.427768 8.697551 21 6 0 -0.141862 6.379976 10.075023 22 6 0 0.780139 5.813308 10.940739 23 6 0 1.975519 5.291946 10.432138 24 6 0 2.241555 5.342671 9.059773 25 6 0 1.310144 5.908413 8.201745 26 6 0 0.055297 9.666599 2.739411 27 6 0 1.169654 9.361782 1.958931 28 6 0 1.256989 9.855278 0.666163 29 6 0 0.273912 10.652392 0.102190 30 6 0 -0.842616 10.962895 0.872028 31 6 0 -0.929586 10.468171 2.162358 32 1 0 4.074015 11.786738 5.917594 33 1 0 0.802405 12.521192 3.448680 34 1 0 0.991295 7.991011 5.300417 35 1 0 -2.195753 8.921204 4.114649 36 1 0 -2.751471 7.047912 8.934023 37 1 0 -1.055111 6.803949 10.478676 38 1 0 0.585980 5.779346 12.006712 39 1 0 3.170508 4.938076 8.674148 40 1 0 1.505533 5.945683 7.136346 41 1 0 1.963386 8.748367 2.365252 42 1 0 0.385673 11.017540 -0.911555 43 1 0 -1.644755 11.582273 0.488376 44 1 0 -0.932478 11.037352 4.898130 45 1 0 -0.174707 10.048376 6.167505 46 1 0 -0.407974 6.477742 3.652748 47 1 0 -2.184003 6.456651 3.607624 48 1 0 -1.277929 7.380570 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820189 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664640 4.225885 4.798060 0.000000 5 N 5.452955 3.849053 5.507426 2.823080 0.000000 6 N 5.976527 5.150973 6.092826 3.062720 1.347996 7 N 7.640023 5.275464 5.404238 4.427004 2.188766 8 N 2.555761 5.212391 7.465894 2.807308 4.376162 9 N 9.344699 12.640906 13.299733 9.070229 10.171651 10 C 7.251143 5.802710 5.989064 4.010255 2.081224 11 C 6.587492 3.970830 5.063385 3.752898 1.345897 12 C 4.073163 2.990385 5.799832 2.416511 1.448735 13 C 4.022430 2.864278 4.882262 1.404387 2.478596 14 C 2.841781 2.977718 5.883577 2.439744 3.839580 15 C 3.722846 3.833541 5.628279 2.923682 5.025813 16 C 1.735085 4.170669 7.187059 2.960872 4.267565 17 C 1.717396 6.246202 9.560655 5.022283 5.933502 18 C 2.539892 6.278354 8.839519 4.126906 5.347092 19 C 8.189900 11.526710 12.394088 8.040697 9.176004 20 C 3.985001 7.572570 9.566504 4.811196 6.058090 21 C 4.697758 8.640225 10.910401 6.128398 7.046191 22 C 6.072625 9.873460 11.727319 7.017829 7.956934 23 C 6.756356 10.156458 11.333978 6.819920 8.000947 24 C 6.293371 9.272665 10.048685 5.669026 7.146991 25 C 4.977361 7.950281 9.092004 4.531268 6.123612 26 C 5.238753 2.370163 3.619858 2.354002 2.965816 27 C 6.417254 3.621917 2.346136 2.648045 3.586671 28 C 7.574837 4.073366 1.342718 4.033838 4.586411 29 C 7.798140 3.615651 2.348523 4.944300 5.058915 30 C 6.863482 2.344520 3.606829 4.793036 4.637312 31 C 5.543769 1.354142 4.062138 3.677472 3.626820 32 H 8.052995 6.876811 6.619285 4.733879 3.122416 33 H 6.741835 3.354761 4.852943 4.236813 2.134843 34 H 4.181195 4.770745 5.748194 0.973760 3.183637 35 H 2.831882 2.246958 6.200327 3.357539 4.126200 36 H 2.453791 7.148841 10.638366 6.086185 6.859381 37 H 4.418928 8.628403 11.412568 6.622087 7.290712 38 H 6.772909 10.727110 12.768316 8.038050 8.804867 39 H 7.120562 9.733237 9.916336 5.859291 7.478750 40 H 4.917203 7.348787 8.096232 3.682634 5.626409 41 H 6.584178 4.512206 2.586957 2.259940 3.711530 42 H 8.830665 4.506544 2.587024 5.986979 6.021153 43 H 7.284418 2.556015 4.507961 5.759127 5.368614 44 H 4.099343 2.295439 6.129113 3.358715 2.079731 45 H 3.528869 3.834580 6.739993 2.710514 2.046092 46 H 4.207831 4.674352 5.550740 2.576381 5.129775 47 H 3.481459 4.403162 6.597195 3.915383 5.940057 48 H 4.618370 3.532686 4.883509 3.300167 5.219023 6 7 8 9 10 6 N 0.000000 7 N 2.259550 0.000000 8 N 4.464740 6.428702 0.000000 9 N 9.207832 11.315706 7.629619 0.000000 10 C 1.319421 1.359553 5.750880 10.006905 0.000000 11 C 2.202128 1.319629 5.653502 11.360891 2.087866 12 C 2.432789 3.601824 3.346471 10.005942 3.472364 13 C 3.282603 4.360230 2.972083 10.022149 4.254807 14 C 4.611717 5.855512 2.478428 10.051286 5.708335 15 C 5.705191 6.848988 3.166091 10.353191 6.717506 16 C 4.736538 6.420760 1.301190 8.886272 5.995709 17 C 6.081371 8.065467 2.308008 7.753437 7.398738 18 C 5.284380 7.388173 1.381192 6.860740 6.590733 19 C 8.279969 10.440713 6.489055 1.157718 9.161434 20 C 5.670787 7.897881 2.466489 5.386494 6.901310 21 C 6.584513 8.831969 3.731378 4.830817 7.779389 22 C 7.306526 9.560876 4.876784 3.507952 8.398391 23 C 7.221388 9.439990 5.083080 2.596147 8.218977 24 C 6.397112 8.570100 4.250934 3.509541 7.389389 25 C 5.566256 7.756623 2.869543 4.833138 6.686104 26 C 3.978674 4.260544 4.437497 11.381292 4.575066 27 C 4.322935 4.305391 5.222562 11.599626 4.647565 28 C 5.389938 4.840249 6.571136 12.929758 5.466824 29 C 6.083094 5.309283 7.227456 13.990090 6.150492 30 C 5.843907 5.268985 6.685746 13.817524 6.095123 31 C 4.859037 4.763382 5.349154 12.575052 5.355954 32 H 2.099206 2.151593 6.380513 9.735757 1.080589 33 H 3.230348 2.149849 6.130058 12.292469 3.149117 34 H 3.184534 4.939166 1.996306 8.188149 4.300791 35 H 5.108040 6.107516 3.321354 10.945049 6.144379 36 H 6.957254 8.965077 3.350486 7.704958 8.263771 37 H 6.952151 9.151481 4.067919 5.637017 8.172968 38 H 8.139212 10.377389 5.836366 3.485724 9.203294 39 H 6.652285 8.716579 4.893915 3.488763 7.522254 40 H 5.146920 7.227990 2.520391 5.649505 6.236825 41 H 4.117529 4.374744 4.992379 10.825862 4.447731 42 H 7.020210 6.016780 8.302778 15.001229 6.959606 43 H 6.640584 5.952138 7.431859 14.707608 6.870575 44 H 3.261987 3.974657 4.036346 10.907615 4.128455 45 H 2.514251 4.194638 2.729290 9.137449 3.750331 46 H 5.575816 6.859417 2.970271 9.616376 6.573435 47 H 6.619101 7.851089 3.465969 10.531818 7.694375 48 H 6.029965 6.829778 4.171004 11.311875 6.892279 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336134 1.550191 0.000000 14 C 4.756166 2.548381 1.560127 0.000000 15 C 5.825262 3.914306 2.550550 1.534562 0.000000 16 C 5.433257 2.956436 2.519247 1.506546 2.483373 17 C 7.214451 4.761964 4.812053 3.914127 4.678574 18 C 6.674043 4.354085 4.270820 3.670323 4.345711 19 C 10.400554 8.933190 8.942132 8.924772 9.257271 20 C 7.397403 5.332083 5.290039 4.937469 5.477211 21 C 8.384930 6.363233 6.525758 6.143771 6.767200 22 C 9.270159 7.443631 7.596307 7.343460 7.881419 23 C 9.271468 7.635742 7.632755 7.538688 7.920474 24 C 8.389242 6.804458 6.612811 6.601532 6.860766 25 C 7.406431 5.607254 5.355529 5.238505 5.550039 26 C 3.204733 2.505948 1.524017 2.531183 3.008100 27 C 3.581206 3.566351 2.536459 3.624471 3.678057 28 C 4.212646 4.696443 3.806787 4.770074 4.688081 29 C 4.522261 5.052044 4.347540 5.121794 5.142021 30 C 4.224733 4.366841 3.843045 4.414748 4.684296 31 C 3.570026 3.090478 2.553973 3.112022 3.646451 32 H 3.131140 4.457891 5.180791 6.613883 7.562436 33 H 1.081539 2.859106 3.531500 4.813189 5.838043 34 H 4.318463 2.635006 1.931293 2.521946 3.087159 35 H 4.885355 2.765294 2.165577 1.093144 2.160360 36 H 8.138179 5.719076 5.870126 4.950112 5.679532 37 H 8.620132 6.508243 6.806804 6.303676 7.044459 38 H 10.108614 8.302753 8.556054 8.275102 8.863067 39 H 8.644080 7.270335 6.963209 7.082455 7.203600 40 H 6.853569 5.127571 4.644064 4.613841 4.771935 41 H 3.884463 3.816373 2.738217 3.875903 3.821556 42 H 5.345767 6.096878 5.430435 6.173881 6.111722 43 H 4.883249 5.043545 4.687995 5.084986 5.401496 44 H 2.742171 1.091383 2.188267 2.814221 4.237460 45 H 3.313244 1.091540 2.178848 2.763505 4.186626 46 H 5.991937 4.195693 2.767966 2.164036 1.091870 47 H 6.786329 4.711890 3.502372 2.170382 1.092123 48 H 5.787549 4.240163 2.810755 2.172932 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737794 6.609433 5.703030 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715894 3.025211 2.502091 3.721553 1.400788 22 C 5.972972 4.402927 3.774322 2.455156 2.420963 23 C 6.315769 5.196214 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420780 25 C 4.155195 3.758073 2.486972 3.723079 1.400146 26 C 3.861144 6.236679 5.761379 10.327949 6.781758 27 C 4.888411 7.255707 6.591174 10.609858 7.425919 28 C 6.138538 8.540381 7.941097 11.958289 8.807435 29 C 6.574915 8.973685 8.563281 12.979154 9.578891 30 C 5.853504 8.176265 7.947071 12.757378 9.094508 31 C 4.505096 6.810722 6.585067 11.495764 7.753092 32 H 6.788925 8.019774 7.120577 8.983565 7.223227 33 H 5.690455 7.598431 7.197691 11.301082 8.072329 34 H 2.504695 4.260998 3.244893 7.134577 3.842426 35 H 2.120528 4.257467 4.328009 9.804908 5.703337 36 H 3.489344 1.079789 2.209214 6.600770 2.935605 37 H 4.817790 2.736321 2.724473 4.588994 2.160331 38 H 6.862292 5.069996 4.650052 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673431 3.405574 40 H 3.774801 4.025591 2.684692 4.598870 2.150005 41 H 4.927431 7.185828 6.345026 9.879757 6.994654 42 H 7.640293 10.040516 9.641597 14.004942 10.652603 43 H 6.486258 8.714640 8.629116 13.629451 9.850485 44 H 3.346428 5.072513 4.942829 9.818260 6.063555 45 H 2.568048 3.920093 3.501860 8.053055 4.426050 46 H 2.756476 4.792957 4.176450 8.557143 5.071379 47 H 2.695919 4.495589 4.397035 9.427601 5.582296 48 H 3.437557 5.712129 5.400464 10.232172 6.522796 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416580 2.791422 2.407781 1.387012 0.000000 26 C 8.040645 9.090381 9.055545 7.963859 6.748015 27 C 8.745409 9.665209 9.434417 8.229470 7.135701 28 C 10.127248 11.051327 10.803451 9.580485 8.506796 29 C 10.857430 11.880536 11.761704 10.597313 9.443617 30 C 10.304820 11.424995 11.467225 10.398952 9.160072 31 C 8.941147 10.082206 10.179499 9.159760 7.891893 32 H 8.018161 8.471332 8.183344 7.399810 6.885567 33 H 9.083755 10.056200 10.119629 9.224245 8.159552 34 H 5.164914 6.049810 5.881174 4.765460 3.585608 35 H 6.797233 8.069105 8.395338 7.546513 6.170298 36 H 2.925420 4.245400 5.260437 5.277686 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335581 9.140767 8.776198 7.516166 6.523551 42 H 11.936925 12.950541 12.805835 11.622212 10.488568 43 H 11.010285 12.182486 12.310686 11.291806 10.020987 44 H 7.008312 8.169260 8.490664 7.734542 6.499941 45 H 5.359751 6.452231 6.740489 6.028863 4.845844 46 H 6.428529 7.414034 7.283357 6.127341 4.895860 47 H 6.782586 7.935654 8.076642 7.110024 5.797894 48 H 7.827478 8.928373 8.918377 7.807337 6.525316 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384655 32 H 5.544902 5.476015 6.264479 7.038924 7.092934 33 H 3.034787 3.512279 3.880225 3.869201 3.431256 34 H 3.200381 3.616124 5.002239 5.883804 5.639677 35 H 2.741189 4.020845 4.968498 5.019569 4.063751 36 H 7.287571 8.329533 9.607631 10.007322 9.163328 37 H 8.326103 9.169413 10.532893 11.146671 10.470419 38 H 10.063560 10.683278 12.069447 12.867074 12.364921 39 H 8.202718 8.286539 9.590008 10.701501 10.643152 40 H 5.939818 6.211938 7.563728 8.552739 8.362290 41 H 2.150337 1.082305 2.147359 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983138 4.909237 4.960304 4.027793 45 H 3.456947 4.471109 5.687865 6.111803 5.415212 46 H 3.349270 3.698055 4.806198 5.522601 5.295084 47 H 4.008993 4.733391 5.660679 5.994468 5.439581 48 H 2.668671 3.179043 3.942085 4.286204 3.917017 31 32 33 34 35 31 C 0.000000 32 H 6.393468 0.000000 33 H 2.978139 4.163940 0.000000 34 H 4.435484 4.928652 4.897668 0.000000 35 H 2.794230 7.125439 4.732059 3.525419 0.000000 36 H 7.802107 8.839829 8.525012 5.301021 5.200425 37 H 9.088642 8.481721 9.249761 5.693089 6.803284 38 H 11.008784 9.237559 10.896754 7.073199 8.938343 39 H 9.476082 7.437680 9.508790 5.044942 8.090185 40 H 7.150053 6.496182 7.571697 2.796148 5.628845 41 H 3.371673 5.128898 4.093398 3.183354 4.515384 42 H 3.388312 7.799539 4.631013 6.936516 6.026699 43 H 2.134223 7.888127 3.953930 6.557565 4.531527 44 H 2.794355 5.163900 2.704165 3.625318 2.586076 45 H 4.097227 4.597391 3.802839 2.518760 3.093438 46 H 4.291487 7.307748 6.166843 2.638703 3.062680 47 H 4.444620 8.538652 6.761845 3.911819 2.516194 48 H 3.115911 7.775855 5.644760 3.736510 2.484348 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710547 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750646 4.297056 4.959206 2.480373 0.000000 41 H 8.262577 8.872414 10.181851 7.468442 5.552297 42 H 11.069554 12.229782 13.941321 11.687638 9.578441 43 H 9.649570 11.089912 13.089011 11.590469 9.267738 44 H 5.959262 7.005657 8.971303 8.264016 6.072775 45 H 4.826605 5.466956 7.273211 6.602188 4.538056 46 H 5.805939 6.864291 8.441826 6.355357 4.009994 47 H 5.389076 6.971827 8.869963 7.526388 5.130852 48 H 6.710916 8.106942 9.920515 8.073279 5.681877 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476712 5.957378 4.500024 0.000000 45 H 4.551768 7.167035 6.063529 1.778652 0.000000 46 H 3.526575 6.486332 6.131811 4.755641 4.373538 47 H 4.898600 6.915773 6.024325 4.920827 4.846725 48 H 3.518223 5.189476 4.628754 4.444700 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363037 0.0722630 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455776623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000007 0.000024 -0.000027 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3511 3382. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000004049 -0.000001547 2 9 -0.000001312 -0.000001371 -0.000000257 3 9 0.000001277 0.000003860 0.000001489 4 8 0.000000265 0.000001137 0.000000896 5 7 -0.000004254 -0.000000046 0.000001449 6 7 -0.000002281 0.000002893 0.000000599 7 7 -0.000003069 0.000002046 0.000003182 8 7 0.000001228 -0.000001033 -0.000001308 9 7 0.000001256 0.000001143 0.000000094 10 6 -0.000001462 0.000003173 0.000002762 11 6 -0.000003604 0.000001335 0.000001670 12 6 -0.000001203 0.000000203 0.000000265 13 6 -0.000000175 -0.000000633 0.000000482 14 6 0.000001228 -0.000000914 -0.000000726 15 6 0.000002108 -0.000001130 -0.000001307 16 6 0.000000652 -0.000001876 -0.000000691 17 6 -0.000000136 -0.000003213 -0.000001223 18 6 0.000000165 -0.000001807 -0.000001591 19 6 0.000000706 0.000001104 0.000000060 20 6 0.000000372 -0.000001214 -0.000000746 21 6 -0.000000045 -0.000001957 -0.000000587 22 6 -0.000000101 -0.000001255 -0.000000671 23 6 0.000001256 -0.000000256 -0.000000112 24 6 0.000001300 0.000000938 -0.000000372 25 6 0.000001749 -0.000000097 -0.000000551 26 6 0.000000364 0.000000595 -0.000000086 27 6 0.000000702 0.000001879 0.000000796 28 6 0.000001225 0.000002437 0.000000218 29 6 0.000000380 0.000001679 0.000000840 30 6 -0.000000277 0.000000273 0.000000242 31 6 -0.000000239 -0.000000332 -0.000000479 32 1 -0.000003412 0.000003590 0.000002871 33 1 -0.000003241 0.000001215 0.000001338 34 1 0.000000367 0.000000833 -0.000000181 35 1 0.000000361 -0.000002093 -0.000001113 36 1 -0.000000198 -0.000004237 -0.000001885 37 1 -0.000000690 -0.000002982 -0.000001209 38 1 -0.000000394 -0.000001852 -0.000000757 39 1 0.000002134 0.000001817 0.000000155 40 1 0.000001793 0.000000663 -0.000000289 41 1 0.000001169 0.000002647 0.000000869 42 1 0.000000561 0.000002085 0.000000814 43 1 -0.000000760 -0.000000365 0.000000094 44 1 -0.000002319 -0.000001251 0.000000248 45 1 -0.000002107 -0.000000886 0.000000253 46 1 0.000003014 -0.000000122 -0.000000958 47 1 0.000003077 -0.000001913 -0.000001837 48 1 0.000002606 -0.000000661 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004254 RMS 0.000001623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001540 RMS 0.000000253 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 32 38 53 62 73 77 78 96 101 102 103 DE= 7.28D-12 DEPred=-6.11D-11 R=-1.19D-01 Trust test=-1.19D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 Eigenvalues --- 0.00000 0.00231 0.00236 0.00415 0.00469 Eigenvalues --- 0.00528 0.00887 0.00967 0.01353 0.01583 Eigenvalues --- 0.01662 0.01809 0.01884 0.02071 0.02100 Eigenvalues --- 0.02119 0.02151 0.02166 0.02186 0.02199 Eigenvalues --- 0.02209 0.02210 0.02218 0.02234 0.02239 Eigenvalues --- 0.02260 0.02263 0.02273 0.02295 0.02392 Eigenvalues --- 0.02501 0.02726 0.03299 0.04477 0.04736 Eigenvalues --- 0.04992 0.05071 0.05228 0.05518 0.05623 Eigenvalues --- 0.05750 0.05932 0.06555 0.06745 0.07237 Eigenvalues --- 0.07717 0.08251 0.08599 0.09364 0.12416 Eigenvalues --- 0.13573 0.15084 0.15696 0.15713 0.15917 Eigenvalues --- 0.15944 0.15980 0.15989 0.16002 0.16005 Eigenvalues --- 0.16016 0.16020 0.16187 0.16862 0.17396 Eigenvalues --- 0.18156 0.19247 0.20532 0.21719 0.22011 Eigenvalues --- 0.22630 0.22865 0.23149 0.23389 0.23623 Eigenvalues --- 0.24220 0.24532 0.24725 0.24885 0.24995 Eigenvalues --- 0.25139 0.25181 0.25910 0.26399 0.26724 Eigenvalues --- 0.28194 0.29216 0.29793 0.30185 0.31072 Eigenvalues --- 0.33076 0.33162 0.33589 0.34280 0.34547 Eigenvalues --- 0.34577 0.34665 0.34854 0.35190 0.35407 Eigenvalues --- 0.35427 0.35500 0.35543 0.35566 0.35574 Eigenvalues --- 0.35593 0.35950 0.36084 0.36364 0.36427 Eigenvalues --- 0.38064 0.38231 0.39709 0.42406 0.42758 Eigenvalues --- 0.43326 0.43642 0.45236 0.45835 0.45993 Eigenvalues --- 0.46462 0.46890 0.47286 0.47417 0.47917 Eigenvalues --- 0.48067 0.49189 0.49899 0.50350 0.51686 Eigenvalues --- 0.53065 0.53598 0.54107 0.56171 0.60060 Eigenvalues --- 0.64650 0.66858 1.29361 Eigenvalue 1 is 2.93D-06 Eigenvector: D7 D6 D5 D15 D16 1 0.37511 0.36502 0.34306 -0.26827 -0.26367 D14 D66 D68 D64 D12 1 -0.22179 -0.21588 -0.20798 -0.20470 -0.18807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.85086141D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.49700. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87997 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 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1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00000 0.00000 1.92783 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91094 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 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3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-5.008670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962871 7.941677 6.658596 2 9 0 -2.021698 10.798224 2.891785 3 9 0 2.340155 9.548760 -0.065742 4 8 0 1.107779 8.410810 4.429558 5 7 0 1.137123 11.162254 5.060786 6 7 0 2.176248 10.890415 5.875290 7 7 0 2.718762 12.534267 4.423056 8 7 0 -0.480995 7.355512 6.489421 9 7 0 3.709326 4.232329 12.048018 10 6 0 3.097582 11.737406 5.457411 11 6 0 1.479988 12.138108 4.199628 12 6 0 -0.086317 10.389865 5.134538 13 6 0 -0.045582 9.171309 4.177168 14 6 0 -1.328654 8.303232 4.362003 15 6 0 -1.298320 7.074211 3.443597 16 6 0 -1.460455 7.856826 5.794844 17 6 0 -2.194791 7.253665 8.031964 18 6 0 -0.875201 7.013574 7.768236 19 6 0 2.936692 4.705270 11.327134 20 6 0 0.108123 6.427774 8.697545 21 6 0 -0.141870 6.379966 10.075015 22 6 0 0.780136 5.813310 10.940733 23 6 0 1.975530 5.291976 10.432136 24 6 0 2.241575 5.342718 9.059773 25 6 0 1.310160 5.908448 8.201743 26 6 0 0.055293 9.666602 2.739413 27 6 0 1.169646 9.361773 1.958931 28 6 0 1.256982 9.855266 0.666161 29 6 0 0.273911 10.652388 0.102190 30 6 0 -0.842612 10.962902 0.872029 31 6 0 -0.929584 10.468181 2.162360 32 1 0 4.074033 11.786678 5.917614 33 1 0 0.802437 12.521186 3.448693 34 1 0 0.991279 7.991013 5.300423 35 1 0 -2.195761 8.921219 4.114654 36 1 0 -2.751485 7.047849 8.934004 37 1 0 -1.055130 6.803917 10.478664 38 1 0 0.585970 5.779335 12.006704 39 1 0 3.170539 4.938145 8.674152 40 1 0 1.505555 5.945730 7.136345 41 1 0 1.963372 8.748351 2.365251 42 1 0 0.385675 11.017534 -0.911556 43 1 0 -1.644746 11.582288 0.488378 44 1 0 -0.932472 11.037361 4.898131 45 1 0 -0.174723 10.048375 6.167508 46 1 0 -0.407989 6.477759 3.652727 47 1 0 -2.184017 6.456661 3.607622 48 1 0 -1.277961 7.380590 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820221 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664642 4.225886 4.798062 0.000000 5 N 5.452986 3.849056 5.507444 2.823075 0.000000 6 N 5.976551 5.150976 6.092845 3.062712 1.347996 7 N 7.640057 5.275471 5.404249 4.426986 2.188767 8 N 2.555762 5.212391 7.465881 2.807293 4.376138 9 N 9.344697 12.640895 13.299709 9.070209 10.171603 10 C 7.251171 5.802717 5.989081 4.010241 2.081228 11 C 6.587529 3.970837 5.063397 3.752886 1.345898 12 C 4.073197 2.990384 5.799839 2.416510 1.448734 13 C 4.022443 2.864280 4.882263 1.404386 2.478595 14 C 2.841782 2.977723 5.883572 2.439742 3.839577 15 C 3.722828 3.833543 5.628263 2.923684 5.025811 16 C 1.735085 4.170679 7.187053 2.960866 4.267564 17 C 1.717396 6.246223 9.560650 5.022279 5.933516 18 C 2.539891 6.278361 8.839508 4.126894 5.347081 19 C 8.189897 11.526701 12.394066 8.040678 9.175958 20 C 3.985000 7.572570 9.566489 4.811180 6.058065 21 C 4.697756 8.640229 10.910392 6.128388 7.046176 22 C 6.072623 9.873460 11.727307 7.017817 7.956910 23 C 6.756355 10.156451 11.333958 6.819902 8.000905 24 C 6.293370 9.272655 10.048658 5.669002 7.146937 25 C 4.977360 7.950273 9.091978 4.531243 6.123563 26 C 5.238767 2.370164 3.619858 2.354003 2.965822 27 C 6.417259 3.621917 2.346136 2.648047 3.586683 28 C 7.574844 4.073367 1.342717 4.033841 4.586427 29 C 7.798151 3.615651 2.348522 4.944301 5.058930 30 C 6.863502 2.344521 3.606829 4.793038 4.637325 31 C 5.543791 1.354143 4.062138 3.677473 3.626829 32 H 8.053018 6.876818 6.619303 4.733863 3.122420 33 H 6.741878 3.354770 4.852952 4.236805 2.134843 34 H 4.181192 4.770744 5.748197 0.973760 3.183624 35 H 2.831890 2.246965 6.200326 3.357537 4.126199 36 H 2.453792 7.148868 10.638363 6.086182 6.859403 37 H 4.418925 8.628412 11.412564 6.622082 7.290712 38 H 6.772907 10.727112 12.768308 8.038041 8.804849 39 H 7.120561 9.733223 9.916302 5.859263 7.478685 40 H 4.917202 7.348776 8.096199 3.682600 5.626350 41 H 6.584178 4.512206 2.586957 2.259941 3.711539 42 H 8.830677 4.506544 2.587023 5.986981 6.021170 43 H 7.284441 2.556015 4.507961 5.759128 5.368625 44 H 4.099392 2.295436 6.129115 3.358713 2.079730 45 H 3.528896 3.834574 6.740002 2.710517 2.046094 46 H 4.207817 4.674346 5.550708 2.576374 5.129765 47 H 3.481425 4.403174 6.597182 3.915380 5.940055 48 H 4.618351 3.532681 4.883503 3.300180 5.219029 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464710 6.428671 0.000000 9 N 9.207769 11.315628 7.629618 0.000000 10 C 1.319421 1.359553 5.750848 10.006823 0.000000 11 C 2.202126 1.319630 5.653479 11.360832 2.087867 12 C 2.432790 3.601824 3.346458 10.005917 3.472366 13 C 3.282601 4.360223 2.972073 10.022133 4.254803 14 C 4.611712 5.855506 2.478428 10.051285 5.708330 15 C 5.705188 6.848978 3.166101 10.353206 6.717499 16 C 4.736532 6.420756 1.301190 8.886271 5.995703 17 C 6.081380 8.065481 2.308010 7.753435 7.398748 18 C 5.284362 7.388156 1.381191 6.860739 6.590714 19 C 8.279909 10.440641 6.489055 1.157718 9.161357 20 C 5.670752 7.897844 2.466489 5.386494 6.901269 21 C 6.584490 8.831946 3.731378 4.830817 7.779362 22 C 7.306493 9.560839 4.876784 3.507953 8.398350 23 C 7.221333 9.439927 5.083080 2.596146 8.218908 24 C 6.397041 8.570019 4.250934 3.509539 7.389302 25 C 5.566191 7.756553 2.869543 4.833136 6.686029 26 C 3.978679 4.260542 4.437488 11.381275 4.575069 27 C 4.322946 4.305391 5.222551 11.599606 4.647573 28 C 5.389954 4.840259 6.571126 12.929737 5.466840 29 C 6.083110 5.309299 7.227447 13.990070 6.150510 30 C 5.843919 5.269001 6.685740 13.817507 6.095139 31 C 4.859045 4.763390 5.349149 12.575038 5.355964 32 H 2.099206 2.151594 6.380476 9.735659 1.080589 33 H 3.230347 2.149850 6.130041 12.292418 3.149119 34 H 3.184518 4.939143 1.996288 8.188134 4.300769 35 H 5.108036 6.107517 3.321352 10.945045 6.144378 36 H 6.957269 8.965100 3.350487 7.704954 8.263789 37 H 6.952146 9.151479 4.067918 5.637019 8.172962 38 H 8.139187 10.377361 5.836366 3.485726 9.203263 39 H 6.652199 8.716478 4.893916 3.488759 7.522147 40 H 5.146844 7.227907 2.520392 5.649503 6.236736 41 H 4.117538 4.374738 4.992364 10.825839 4.447733 42 H 7.020227 6.016798 8.302769 15.001208 6.959626 43 H 6.640595 5.952156 7.431854 14.707592 6.870591 44 H 3.261989 3.974661 4.036341 10.907596 4.128461 45 H 2.514257 4.194643 2.729275 9.137430 3.750339 46 H 5.575804 6.859393 2.970288 9.616400 6.573416 47 H 6.619094 7.851081 3.465974 10.531829 7.694366 48 H 6.029971 6.829777 4.171014 11.311894 6.892282 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548381 1.560126 0.000000 15 C 5.825258 3.914307 2.550549 1.534563 0.000000 16 C 5.433257 2.956441 2.519247 1.506547 2.483372 17 C 7.214470 4.761984 4.812059 3.914128 4.678566 18 C 6.674034 4.354084 4.270815 3.670322 4.345712 19 C 10.400500 8.933166 8.942118 8.924772 9.257287 20 C 7.397376 5.332072 5.290030 4.937468 5.477219 21 C 8.384914 6.363230 6.525754 6.143770 6.767205 22 C 9.270132 7.443621 7.596300 7.343459 7.881427 23 C 9.271420 7.635721 7.632742 7.538688 7.920488 24 C 8.389180 6.804429 6.612793 6.601532 6.860784 25 C 7.406377 5.607227 5.355512 5.238505 5.550056 26 C 3.204734 2.505950 1.524018 2.531183 3.008096 27 C 3.581211 3.566356 2.536461 3.624468 3.678047 28 C 4.212658 4.696450 3.806789 4.770070 4.688069 29 C 4.522277 5.052050 4.347542 5.121792 5.142010 30 C 4.224748 4.366845 3.843047 4.414748 4.684288 31 C 3.570035 3.090481 2.553975 3.112024 3.646446 32 H 3.131142 4.457894 5.180786 6.613875 7.562426 33 H 1.081540 2.859105 3.531499 4.813191 5.838043 34 H 4.318447 2.635000 1.931290 2.521943 3.087165 35 H 4.885358 2.765291 2.165576 1.093144 2.160361 36 H 8.138206 5.719102 5.870134 4.950114 5.679520 37 H 8.620134 6.508250 6.806805 6.303674 7.044457 38 H 10.108595 8.302749 8.556050 8.275101 8.863073 39 H 8.644003 7.270298 6.963187 7.082456 7.203623 40 H 6.853503 5.127536 4.644041 4.613841 4.771957 41 H 3.884462 3.816378 2.738217 3.875897 3.821545 42 H 5.345784 6.096884 5.430437 6.173879 6.111710 43 H 4.883265 5.043547 4.687997 5.084986 5.401489 44 H 2.742173 1.091383 2.188267 2.814223 4.237461 45 H 3.313247 1.091540 2.178847 2.763499 4.186623 46 H 5.991920 4.195690 2.767958 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787551 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737793 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196212 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761375 10.327934 6.781750 27 C 4.888407 7.255707 6.591166 10.609840 7.425907 28 C 6.138535 8.540382 7.941089 11.958270 8.807423 29 C 6.574914 8.973691 8.563276 12.979136 9.578882 30 C 5.853507 8.176277 7.947071 12.757363 9.094503 31 C 4.505101 6.810736 6.585068 11.495752 7.753087 32 H 6.788915 8.019778 7.120551 8.983473 7.223178 33 H 5.690461 7.598455 7.197688 11.301036 8.072309 34 H 2.504687 4.260990 3.244879 7.134563 3.842410 35 H 2.120529 4.257471 4.328008 9.804905 5.703336 36 H 3.489345 1.079789 2.209215 6.600765 2.935603 37 H 4.817788 2.736319 2.724473 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185081 5.878844 4.636389 2.673430 3.405574 40 H 3.774802 4.025591 2.684693 4.598870 2.150006 41 H 4.927424 7.185822 6.345013 9.879736 6.994638 42 H 7.640292 10.040521 9.641592 14.004924 10.652593 43 H 6.486263 8.714655 8.629118 13.629437 9.850481 44 H 3.346440 5.072546 4.942839 9.818243 6.063553 45 H 2.568048 3.920111 3.501859 8.053037 4.426040 46 H 2.756479 4.792954 4.176457 8.557167 5.071395 47 H 2.695912 4.495568 4.397028 9.427613 5.582298 48 H 3.437557 5.712121 5.400466 10.232191 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040641 9.090374 9.055532 7.963841 6.747997 27 C 8.745403 9.665199 9.434400 8.229447 7.135678 28 C 10.127242 11.051317 10.803435 9.580461 8.506774 29 C 10.857426 11.880528 11.761688 10.597292 9.443598 30 C 10.304819 11.424991 11.467214 10.398935 9.160057 31 C 8.941147 10.082202 10.179488 9.159745 7.891880 32 H 8.018127 8.471281 8.183262 7.399708 6.885480 33 H 9.083746 10.056180 10.119590 9.224193 8.159508 34 H 5.164904 6.049799 5.881159 4.765440 3.585585 35 H 6.797230 8.069103 8.395335 7.546511 6.170297 36 H 2.925417 4.245397 5.260433 5.277683 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335571 9.140754 8.776178 7.516139 6.523525 42 H 11.936921 12.950533 12.805819 11.622190 10.488549 43 H 11.010286 12.182482 12.310676 11.291790 10.020974 44 H 7.008318 8.169258 8.490650 7.734520 6.499923 45 H 5.359749 6.452224 6.740472 6.028839 4.845821 46 H 6.428543 7.414051 7.283380 6.127369 4.895885 47 H 6.782582 7.935654 8.076652 7.110041 5.797910 48 H 7.827484 8.928383 8.918394 7.807359 6.525335 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544904 5.476021 6.264495 7.038942 7.092950 33 H 3.034789 3.512282 3.880235 3.869216 3.431273 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287580 8.329535 9.607634 10.007330 9.163344 37 H 8.326105 9.169412 10.532892 11.146672 10.470424 38 H 10.063556 10.683272 12.069441 12.867070 12.364919 39 H 8.202694 8.286510 9.589979 10.701475 10.643130 40 H 5.939795 6.211908 7.563699 8.552714 8.362270 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909239 4.960304 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349253 3.698029 4.806169 5.522575 5.295064 47 H 4.008993 4.733383 5.660671 5.994464 5.439582 48 H 2.668672 3.179042 3.942079 4.286194 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393477 0.000000 33 H 2.978149 4.163943 0.000000 34 H 4.435483 4.928628 4.897655 0.000000 35 H 2.794235 7.125436 4.732066 3.525415 0.000000 36 H 7.802125 8.839842 8.525046 5.301014 5.200431 37 H 9.088647 8.481710 9.249768 5.693081 6.803281 38 H 11.008783 9.237520 10.896741 7.073189 8.938340 39 H 9.476062 7.437554 9.508724 5.044921 8.090184 40 H 7.150035 6.496081 7.571643 2.796118 5.628845 41 H 3.371672 5.128899 4.093397 3.183356 4.515382 42 H 3.388311 7.799560 4.631029 6.936517 6.026702 43 H 2.134222 7.888144 3.953947 6.557565 4.531531 44 H 2.794354 5.163905 2.704166 3.625313 2.586076 45 H 4.097227 4.597399 3.802840 2.518757 3.093426 46 H 4.291472 7.307726 6.166828 2.638709 3.062679 47 H 4.444624 8.538638 6.761851 3.911817 2.516201 48 H 3.115905 7.775856 5.644763 3.736526 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710544 2.465337 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297056 4.959206 2.480373 0.000000 41 H 8.262571 8.872410 10.181842 7.468410 5.552262 42 H 11.069563 12.229784 13.941316 11.687610 9.578415 43 H 9.649590 11.089918 13.089010 11.590449 9.267720 44 H 5.959302 7.005673 8.971306 8.263987 6.072750 45 H 4.826629 5.466963 7.273209 6.602158 4.538025 46 H 5.805933 6.864298 8.441841 6.355389 4.010024 47 H 5.389050 6.971814 8.869959 7.526413 5.130875 48 H 6.710904 8.106941 9.920522 8.073307 5.681901 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500022 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486305 6.131794 4.755637 4.373538 47 H 4.898588 6.915769 6.024330 4.920832 4.846719 48 H 3.518226 5.189465 4.628743 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9462896536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000039 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= 0.000019 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2831 2383. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000090 -0.000003652 -0.000001842 2 9 -0.000000974 -0.000001648 -0.000000465 3 9 0.000001736 0.000003763 0.000001140 4 8 0.000000834 0.000001116 0.000000356 5 7 -0.000001651 0.000001277 0.000001290 6 7 -0.000002651 0.000001443 0.000001708 7 7 -0.000003910 0.000003101 0.000002406 8 7 0.000000650 -0.000001278 -0.000000634 9 7 0.000001194 0.000001259 0.000000249 10 6 -0.000003406 0.000002462 0.000002352 11 6 -0.000003211 0.000001468 0.000001510 12 6 -0.000001971 -0.000000310 0.000000336 13 6 -0.000000116 0.000000111 -0.000000142 14 6 0.000000773 -0.000001423 -0.000000873 15 6 0.000002347 -0.000000867 -0.000001230 16 6 0.000000200 -0.000001684 -0.000001169 17 6 0.000000213 -0.000003355 -0.000001728 18 6 0.000000505 -0.000002052 -0.000000561 19 6 0.000000879 0.000000867 -0.000000153 20 6 0.000000635 -0.000001325 -0.000000961 21 6 0.000000017 -0.000001830 -0.000000974 22 6 0.000000132 -0.000001336 -0.000000689 23 6 0.000001043 -0.000000040 -0.000000286 24 6 0.000001434 0.000000752 0.000000003 25 6 0.000001136 0.000000035 -0.000000302 26 6 -0.000000014 0.000000569 0.000000037 27 6 0.000000752 0.000001886 0.000000792 28 6 0.000000805 0.000002425 0.000001161 29 6 0.000000501 0.000001736 0.000000429 30 6 -0.000000329 0.000000281 0.000000476 31 6 -0.000000378 -0.000000247 0.000000150 32 1 -0.000003380 0.000003639 0.000002844 33 1 -0.000002878 0.000001091 0.000001589 34 1 0.000000621 0.000000568 0.000000125 35 1 0.000000203 -0.000002048 -0.000001054 36 1 -0.000000162 -0.000004179 -0.000001947 37 1 -0.000000626 -0.000002981 -0.000001159 38 1 -0.000000357 -0.000001795 -0.000000726 39 1 0.000002056 0.000001793 0.000000149 40 1 0.000001846 0.000000624 -0.000000279 41 1 0.000001219 0.000002638 0.000000801 42 1 0.000000476 0.000002092 0.000000809 43 1 -0.000000732 -0.000000394 0.000000009 44 1 -0.000002245 -0.000001070 0.000000200 45 1 -0.000001786 -0.000000728 0.000000253 46 1 0.000002918 -0.000000168 -0.000001011 47 1 0.000002957 -0.000001916 -0.000001844 48 1 0.000002605 -0.000000671 -0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004179 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000120 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 38 73 77 78 96 103 104 DE= -6.09D-11 DEPred=-5.01D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 Eigenvalues --- 0.00000 0.00183 0.00286 0.00363 0.00517 Eigenvalues --- 0.00717 0.00917 0.01097 0.01393 0.01580 Eigenvalues --- 0.01664 0.01798 0.01886 0.02051 0.02092 Eigenvalues --- 0.02112 0.02151 0.02161 0.02178 0.02200 Eigenvalues --- 0.02208 0.02210 0.02215 0.02233 0.02239 Eigenvalues --- 0.02258 0.02269 0.02282 0.02299 0.02408 Eigenvalues --- 0.02498 0.02597 0.03310 0.04538 0.04874 Eigenvalues --- 0.05056 0.05163 0.05508 0.05627 0.05655 Eigenvalues --- 0.05896 0.06212 0.06546 0.06893 0.07650 Eigenvalues --- 0.08328 0.08423 0.08555 0.09502 0.12464 Eigenvalues --- 0.13762 0.15053 0.15645 0.15766 0.15918 Eigenvalues --- 0.15938 0.15960 0.15990 0.16002 0.16006 Eigenvalues --- 0.16016 0.16027 0.16050 0.16966 0.17521 Eigenvalues --- 0.18831 0.19797 0.20526 0.21680 0.21996 Eigenvalues --- 0.22678 0.22789 0.23192 0.23260 0.23784 Eigenvalues --- 0.24389 0.24541 0.24810 0.24938 0.25068 Eigenvalues --- 0.25133 0.25523 0.25875 0.26677 0.27071 Eigenvalues --- 0.29071 0.29400 0.29787 0.30313 0.31224 Eigenvalues --- 0.32490 0.33183 0.34028 0.34334 0.34551 Eigenvalues --- 0.34598 0.34663 0.34857 0.35212 0.35418 Eigenvalues --- 0.35491 0.35501 0.35541 0.35573 0.35583 Eigenvalues --- 0.35608 0.35964 0.36059 0.36230 0.37385 Eigenvalues --- 0.37984 0.38581 0.40070 0.42413 0.42726 Eigenvalues --- 0.43193 0.43953 0.45370 0.45833 0.46226 Eigenvalues --- 0.46371 0.46883 0.47349 0.47508 0.47937 Eigenvalues --- 0.48533 0.49090 0.49800 0.50484 0.51955 Eigenvalues --- 0.53129 0.53610 0.54161 0.55888 0.59980 Eigenvalues --- 0.64528 0.67700 1.29151 Eigenvalue 1 is 4.39D-06 Eigenvector: D15 D16 D7 D6 D14 1 -0.27520 -0.27367 0.25202 0.24663 -0.23718 D5 D75 D73 D63 D65 1 0.23095 -0.22894 -0.21362 0.21100 0.19678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.58704552D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.14075. Iteration 1 RMS(Cart)= 0.00028123 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 3.27884 -0.00000 -0.00000 -0.00001 -0.00001 3.27882 R2 3.24541 0.00000 0.00000 0.00001 0.00001 3.24542 R3 2.55896 -0.00000 -0.00000 -0.00002 -0.00002 2.55894 R4 2.53737 0.00000 0.00000 0.00003 0.00003 2.53740 R5 2.65390 0.00000 0.00000 0.00003 0.00003 2.65394 R6 1.84014 0.00000 0.00000 0.00001 0.00001 1.84015 R7 2.54734 -0.00000 -0.00000 -0.00001 -0.00001 2.54733 R8 2.54338 -0.00000 -0.00000 -0.00002 -0.00002 2.54336 R9 2.73771 0.00000 0.00000 0.00004 0.00004 2.73775 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49335 R11 2.56918 0.00000 0.00000 0.00002 0.00002 2.56920 R12 2.49374 -0.00000 -0.00000 0.00001 0.00001 2.49375 R13 2.45889 0.00000 0.00000 0.00001 0.00001 2.45890 R14 2.61007 0.00000 0.00000 0.00001 0.00001 2.61008 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00001 0.00001 2.04203 R17 2.04381 -0.00000 -0.00000 -0.00001 -0.00001 2.04380 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00001 -0.00001 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00001 -0.00001 2.87997 R23 2.89990 -0.00000 -0.00000 -0.00001 -0.00001 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06575 R26 2.06334 0.00000 -0.00000 0.00001 0.00001 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00001 -0.00001 2.58312 R30 2.04050 -0.00000 -0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 -0.00000 -0.00003 -0.00003 2.78608 R32 2.71824 -0.00000 0.00000 -0.00001 -0.00001 2.71822 R33 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00001 -0.00001 2.64588 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00001 0.00001 2.64524 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00001 -0.00001 2.63469 R44 2.63581 -0.00000 -0.00000 -0.00001 -0.00001 2.63580 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00001 0.00001 2.61842 R48 2.62916 0.00000 0.00000 0.00001 0.00001 2.62918 R49 2.04711 0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00001 -0.00001 2.61661 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 -0.00000 -0.00000 -0.00001 1.56203 A2 1.87122 0.00000 0.00000 -0.00001 -0.00001 1.87121 A3 1.91394 0.00000 0.00000 0.00002 0.00003 1.91397 A4 2.10914 -0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00002 -0.00002 2.25784 A6 1.79001 -0.00000 -0.00000 -0.00001 -0.00001 1.79000 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00001 0.00001 1.95496 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00002 0.00002 2.12398 A11 2.15205 -0.00000 -0.00000 -0.00002 -0.00002 2.15203 A12 1.92674 -0.00000 -0.00000 -0.00001 -0.00001 1.92673 A13 2.14299 0.00000 0.00000 0.00004 0.00004 2.14302 A14 2.21343 -0.00000 -0.00000 -0.00002 -0.00002 2.21341 A15 1.94492 0.00000 0.00000 0.00002 0.00002 1.94494 A16 1.90435 -0.00000 -0.00000 0.00001 0.00001 1.90436 A17 1.85810 -0.00000 -0.00000 -0.00005 -0.00005 1.85805 A18 1.93152 -0.00000 0.00000 0.00002 0.00002 1.93155 A19 1.91840 -0.00000 0.00000 -0.00003 -0.00003 1.91838 A20 1.90478 0.00000 0.00000 0.00001 0.00001 1.90479 A21 1.91374 0.00000 0.00000 -0.00003 -0.00003 1.91371 A22 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A23 1.86625 -0.00000 -0.00000 0.00001 0.00001 1.86626 A24 1.92048 -0.00000 -0.00000 -0.00001 -0.00001 1.92047 A25 1.90593 0.00000 -0.00000 0.00003 0.00003 1.90597 A26 1.92520 0.00000 0.00000 -0.00002 -0.00002 1.92519 A27 1.93742 0.00000 0.00000 -0.00002 -0.00002 1.93741 A28 1.92783 -0.00000 -0.00000 0.00001 0.00001 1.92785 A29 1.88703 -0.00000 -0.00000 0.00002 0.00002 1.88705 A30 1.91093 0.00000 0.00000 -0.00002 -0.00001 1.91092 A31 1.91031 -0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 0.00000 1.88949 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00003 0.00003 1.92847 A36 1.90037 0.00000 -0.00000 -0.00001 -0.00001 1.90036 A37 1.89846 -0.00000 -0.00000 -0.00001 -0.00001 1.89845 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 -0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 0.00002 0.00002 2.13500 A41 2.16035 0.00000 0.00000 -0.00002 -0.00002 2.16033 A42 1.92605 0.00000 0.00000 0.00001 0.00001 1.92606 A43 2.11043 -0.00000 -0.00000 -0.00001 -0.00001 2.11042 A44 2.24644 -0.00000 -0.00000 -0.00000 -0.00000 2.24643 A45 1.99399 -0.00000 -0.00000 -0.00002 -0.00002 1.99397 A46 2.08473 -0.00000 -0.00000 -0.00002 -0.00002 2.08471 A47 2.20437 0.00000 0.00000 0.00003 0.00003 2.20441 A48 2.11105 -0.00000 0.00000 -0.00002 -0.00002 2.11104 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 -0.00000 0.00001 0.00001 2.08149 A51 2.10539 -0.00000 0.00000 -0.00001 -0.00001 2.10539 A52 2.09766 0.00000 0.00000 0.00001 0.00001 2.09767 A53 2.07997 -0.00000 -0.00000 -0.00001 -0.00001 2.07997 A54 2.08685 -0.00000 -0.00000 -0.00001 -0.00001 2.08685 A55 2.10355 -0.00000 0.00000 -0.00001 -0.00001 2.10355 A56 2.09274 0.00000 -0.00000 0.00001 0.00001 2.09275 A57 2.09032 -0.00000 -0.00000 -0.00001 -0.00001 2.09031 A58 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 -0.00000 0.00001 0.00001 2.10062 A60 2.08747 -0.00000 -0.00000 -0.00001 -0.00001 2.08746 A61 2.09254 0.00000 0.00000 0.00002 0.00002 2.09256 A62 2.10317 -0.00000 -0.00000 -0.00001 -0.00001 2.10316 A63 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00003 0.00003 2.08304 A65 2.09563 -0.00000 -0.00000 -0.00003 -0.00003 2.09561 A66 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00001 0.00001 2.04701 A69 2.08803 -0.00000 -0.00000 -0.00001 -0.00001 2.08802 A70 2.09429 0.00000 0.00000 0.00002 0.00002 2.09431 A71 2.10084 -0.00000 -0.00000 -0.00001 -0.00001 2.10083 A72 2.06895 0.00000 -0.00000 -0.00000 -0.00000 2.06894 A73 2.07351 -0.00000 -0.00000 -0.00001 -0.00001 2.07350 A74 2.14072 0.00000 0.00000 0.00002 0.00002 2.14074 A75 2.06298 -0.00000 -0.00000 -0.00002 -0.00002 2.06296 A76 2.09626 0.00000 0.00000 0.00003 0.00003 2.09629 A77 2.12395 0.00000 -0.00000 -0.00001 -0.00001 2.12394 A78 2.07865 0.00000 0.00000 0.00001 0.00001 2.07865 A79 2.12434 -0.00000 -0.00000 -0.00002 -0.00002 2.12433 A80 2.08019 0.00000 0.00000 0.00001 0.00001 2.08020 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 -0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 0.00002 0.00002 3.14088 A85 3.14268 -0.00000 -0.00000 0.00002 0.00002 3.14270 D1 -0.00054 0.00000 -0.00000 0.00002 0.00002 -0.00052 D2 3.12135 0.00000 0.00000 -0.00015 -0.00015 3.12120 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 -0.00000 -0.00000 0.00000 0.00000 -3.11141 D5 1.21176 -0.00000 0.00000 0.00034 0.00034 1.21210 D6 -0.90990 0.00000 0.00000 0.00037 0.00037 -0.90953 D7 -3.00712 0.00000 0.00000 0.00037 0.00037 -3.00674 D8 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D9 3.08293 0.00000 0.00000 0.00014 0.00014 3.08307 D10 -0.00847 -0.00000 -0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 0.00000 -0.00000 -0.00001 -0.00001 3.14045 D12 -3.07726 -0.00000 -0.00000 -0.00016 -0.00016 -3.07743 D13 0.07167 -0.00000 -0.00000 -0.00017 -0.00017 0.07150 D14 -1.57957 0.00000 -0.00000 -0.00034 -0.00034 -1.57991 D15 2.56553 -0.00000 -0.00000 -0.00039 -0.00040 2.56514 D16 0.51207 0.00000 -0.00000 -0.00039 -0.00039 0.51168 D17 1.48216 0.00000 0.00000 -0.00017 -0.00016 1.48200 D18 -0.65592 0.00000 0.00000 -0.00022 -0.00022 -0.65614 D19 -2.70938 0.00000 0.00000 -0.00022 -0.00022 -2.70960 D20 -0.00332 0.00000 0.00000 0.00001 0.00001 -0.00332 D21 3.13159 -0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00152 -0.00000 -0.00000 -0.00001 -0.00001 -0.00153 D23 -3.13632 -0.00000 -0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 0.00000 0.00000 0.00001 0.00001 0.00591 D25 3.13979 -0.00000 0.00000 0.00001 0.00001 3.13981 D26 -0.00638 -0.00000 0.00000 -0.00003 -0.00003 -0.00641 D27 -3.12795 -0.00000 -0.00000 0.00014 0.00014 -3.12781 D28 0.01236 0.00000 -0.00000 0.00003 0.00003 0.01239 D29 3.14047 0.00000 -0.00000 0.00001 0.00001 3.14049 D30 0.93781 -0.00000 0.00000 -0.00011 -0.00011 0.93770 D31 3.06599 0.00000 0.00000 -0.00012 -0.00012 3.06586 D32 -1.10171 -0.00000 0.00000 -0.00013 -0.00013 -1.10184 D33 3.06019 0.00000 0.00000 -0.00006 -0.00006 3.06013 D34 -1.09482 0.00000 0.00000 -0.00008 -0.00007 -1.09489 D35 1.02067 0.00000 0.00000 -0.00008 -0.00008 1.02059 D36 -1.11781 -0.00000 0.00000 -0.00004 -0.00004 -1.11785 D37 1.01037 0.00000 0.00000 -0.00006 -0.00006 1.01032 D38 3.12587 -0.00000 0.00000 -0.00006 -0.00006 3.12580 D39 -1.00423 -0.00000 0.00000 -0.00007 -0.00007 -1.00430 D40 1.11888 0.00000 0.00000 -0.00009 -0.00009 1.11879 D41 -3.09977 -0.00000 0.00000 -0.00007 -0.00007 -3.09984 D42 -3.12190 0.00000 0.00000 -0.00004 -0.00004 -3.12194 D43 -0.99880 0.00000 0.00000 -0.00006 -0.00006 -0.99885 D44 1.06574 0.00000 0.00000 -0.00004 -0.00004 1.06570 D45 1.05737 -0.00000 0.00000 -0.00006 -0.00006 1.05731 D46 -3.10271 0.00000 0.00000 -0.00008 -0.00008 -3.10279 D47 -1.03818 -0.00000 0.00000 -0.00006 -0.00006 -1.03824 D48 -0.02451 -0.00000 -0.00000 0.00003 0.00003 -0.02448 D49 -3.13252 -0.00000 -0.00000 0.00005 0.00005 -3.13247 D50 2.04489 0.00000 -0.00000 0.00002 0.00002 2.04491 D51 -1.06313 0.00000 -0.00000 0.00005 0.00005 -1.06308 D52 -2.12567 -0.00000 -0.00000 0.00002 0.00002 -2.12566 D53 1.04949 -0.00000 -0.00000 0.00005 0.00005 1.04954 D54 1.01219 -0.00000 0.00000 0.00013 0.00013 1.01232 D55 3.10668 -0.00000 0.00000 0.00012 0.00012 3.10680 D56 -1.08205 0.00000 0.00000 0.00013 0.00013 -1.08192 D57 -1.12078 0.00000 0.00000 0.00013 0.00014 -1.12064 D58 0.97372 0.00000 0.00000 0.00012 0.00012 0.97384 D59 3.06818 0.00000 0.00000 0.00013 0.00013 3.06831 D60 3.09384 -0.00000 0.00000 0.00014 0.00014 3.09398 D61 -1.09485 -0.00000 0.00000 0.00013 0.00013 -1.09473 D62 0.99960 -0.00000 0.00000 0.00014 0.00014 0.99974 D63 2.35116 -0.00000 -0.00000 0.00034 0.00034 2.35149 D64 -0.81211 -0.00000 -0.00000 0.00016 0.00015 -0.81195 D65 -1.79334 -0.00000 -0.00000 0.00032 0.00032 -1.79302 D66 1.32658 0.00000 -0.00000 0.00014 0.00013 1.32672 D67 0.28812 -0.00000 -0.00000 0.00032 0.00031 0.28843 D68 -2.87514 0.00000 -0.00000 0.00013 0.00013 -2.87501 D69 -0.01253 0.00000 -0.00000 -0.00002 -0.00002 -0.01255 D70 -3.13957 0.00000 -0.00000 0.00001 0.00001 -3.13956 D71 3.10390 0.00000 0.00000 -0.00002 -0.00002 3.10388 D72 -0.02313 -0.00000 0.00000 0.00000 0.00000 -0.02313 D73 2.85813 -0.00000 0.00000 -0.00037 -0.00037 2.85777 D74 -0.28506 -0.00000 0.00000 -0.00030 -0.00030 -0.28536 D75 -0.29870 -0.00000 0.00000 -0.00039 -0.00039 -0.29909 D76 2.84129 -0.00000 0.00000 -0.00032 -0.00032 2.84096 D77 3.12801 0.00000 0.00000 0.00003 0.00003 3.12805 D78 -0.03281 0.00000 0.00000 0.00006 0.00006 -0.03275 D79 -0.01198 0.00000 0.00000 -0.00003 -0.00003 -0.01202 D80 3.11038 -0.00000 0.00000 -0.00001 -0.00001 3.11037 D81 -3.13144 -0.00000 -0.00000 -0.00009 -0.00009 -3.13154 D82 0.00280 -0.00000 0.00000 0.00000 0.00000 0.00280 D83 0.00857 0.00000 -0.00000 -0.00003 -0.00003 0.00855 D84 -3.14037 0.00000 0.00000 0.00007 0.00007 -3.14030 D85 0.00697 -0.00000 0.00000 0.00007 0.00007 0.00704 D86 3.13905 -0.00000 -0.00000 0.00001 0.00001 3.13905 D87 -3.11559 0.00000 -0.00000 0.00004 0.00004 -3.11554 D88 0.01649 -0.00000 -0.00000 -0.00002 -0.00002 0.01647 D89 3.13943 -0.00000 -0.00000 -0.00009 -0.00009 3.13934 D90 0.00152 0.00000 -0.00000 -0.00005 -0.00005 0.00148 D91 0.00729 0.00000 -0.00000 -0.00003 -0.00003 0.00727 D92 -3.13061 0.00000 -0.00000 0.00002 0.00002 -3.13059 D93 3.14041 0.00000 0.00000 0.00003 0.00003 3.14044 D94 0.00195 0.00000 0.00000 0.00002 0.00002 0.00197 D95 -0.00488 0.00000 0.00000 -0.00001 -0.00001 -0.00489 D96 3.13985 0.00000 -0.00000 -0.00002 -0.00002 3.13983 D97 -0.00024 -0.00000 0.00000 0.00005 0.00005 -0.00018 D98 -3.13442 -0.00000 -0.00000 -0.00005 -0.00005 -3.13447 D99 3.13820 -0.00000 0.00000 0.00006 0.00006 3.13826 D100 0.00402 -0.00000 -0.00000 -0.00004 -0.00004 0.00397 D101 -3.10955 0.00000 0.00000 0.00006 0.00006 -3.10949 D102 0.02513 0.00000 0.00000 0.00006 0.00006 0.02520 D103 0.00002 0.00000 -0.00000 0.00004 0.00004 0.00005 D104 3.13470 0.00000 -0.00000 0.00004 0.00004 3.13474 D105 -0.02118 -0.00000 -0.00000 -0.00009 -0.00009 -0.02127 D106 3.10764 -0.00000 -0.00000 -0.00007 -0.00007 3.10757 D107 -3.13027 -0.00000 0.00000 -0.00007 -0.00007 -3.13034 D108 -0.00146 -0.00000 0.00000 -0.00005 -0.00005 -0.00150 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00001 -0.00001 0.00142 D111 0.00622 0.00000 0.00000 -0.00001 -0.00001 0.00622 D112 -3.13323 0.00000 -0.00000 -0.00001 -0.00001 -3.13324 D113 -3.14087 -0.00000 0.00000 -0.00002 -0.00002 -3.14089 D114 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00029 D115 -0.00143 -0.00000 0.00000 -0.00001 -0.00001 -0.00144 D116 3.13913 0.00000 0.00000 0.00002 0.00002 3.13916 D117 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D118 3.14049 0.00000 0.00000 0.00004 0.00004 3.14053 D119 -3.14055 -0.00000 -0.00000 -0.00003 -0.00003 -3.14058 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00004 0.00004 3.13049 D122 0.00146 -0.00000 -0.00000 0.00003 0.00002 0.00149 D123 -0.01008 0.00000 -0.00000 0.00001 0.00001 -0.01007 D124 -3.13906 -0.00000 -0.00000 -0.00001 -0.00001 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001746 0.000006 NO RMS Displacement 0.000281 0.000004 NO Predicted change in Energy=-1.685622D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.941349 6.658511 2 9 0 -2.021680 10.798289 2.891719 3 9 0 2.340120 9.548494 -0.065741 4 8 0 1.107683 8.410792 4.429623 5 7 0 1.137222 11.162178 5.060907 6 7 0 2.176077 10.890482 5.875792 7 7 0 2.719046 12.534072 4.423421 8 7 0 -0.481072 7.355650 6.489428 9 7 0 3.709708 4.232871 12.047814 10 6 0 3.097545 11.737393 5.458046 11 6 0 1.480338 12.137864 4.199674 12 6 0 -0.086332 10.389915 5.134524 13 6 0 -0.045654 9.171341 4.177174 14 6 0 -1.328773 8.303342 4.362026 15 6 0 -1.298512 7.074338 3.443602 16 6 0 -1.460575 7.856898 5.794855 17 6 0 -2.194937 7.253292 8.031839 18 6 0 -0.875288 7.013480 7.768181 19 6 0 2.936963 4.705682 11.326960 20 6 0 0.108096 6.427741 8.697438 21 6 0 -0.141771 6.380111 10.074938 22 6 0 0.780309 5.813542 10.940633 23 6 0 1.975681 5.292196 10.431978 24 6 0 2.241607 5.342789 9.059585 25 6 0 1.310082 5.908368 8.201578 26 6 0 0.055245 9.666560 2.739398 27 6 0 1.169569 9.361616 1.958930 28 6 0 1.256959 9.855108 0.666164 29 6 0 0.273976 10.652330 0.102173 30 6 0 -0.842533 10.962928 0.872012 31 6 0 -0.929564 10.468202 2.162333 32 1 0 4.073862 11.786763 5.918538 33 1 0 0.803047 12.520808 3.448445 34 1 0 0.990999 7.990773 5.300362 35 1 0 -2.195859 8.921373 4.114704 36 1 0 -2.751662 7.047250 8.933809 37 1 0 -1.054992 6.804108 10.478630 38 1 0 0.586239 5.779700 12.006630 39 1 0 3.170557 4.938229 8.673912 40 1 0 1.505419 5.945565 7.136166 41 1 0 1.963234 8.748111 2.365238 42 1 0 0.385756 11.017460 -0.911576 43 1 0 -1.644622 11.582359 0.488337 44 1 0 -0.932400 11.037504 4.898076 45 1 0 -0.174818 10.048420 6.167484 46 1 0 -0.408274 6.477766 3.652808 47 1 0 -2.184297 6.456896 3.607545 48 1 0 -1.278019 7.380707 2.395336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820480 0.000000 3 F 8.713335 5.416073 0.000000 4 O 4.664684 4.225896 4.798079 0.000000 5 N 5.453292 3.849215 5.507582 2.823034 0.000000 6 N 5.976686 5.151151 6.093410 3.062961 1.347990 7 N 7.640358 5.275750 5.404612 4.426959 2.188755 8 N 2.555759 5.212365 7.465783 2.807181 4.375981 9 N 9.344691 12.640712 13.299242 9.069862 10.171030 10 C 7.251346 5.802967 5.989757 4.010421 2.081216 11 C 6.587899 3.971063 5.063381 3.752707 1.345887 12 C 4.073521 2.990404 5.799863 2.416503 1.448756 13 C 4.022584 2.864268 4.882262 1.404404 2.478631 14 C 2.841791 2.977697 5.883562 2.439761 3.839598 15 C 3.722643 3.833452 5.628195 2.923717 5.025825 16 C 1.735078 4.170710 7.187028 2.960846 4.267565 17 C 1.717401 6.246427 9.560622 5.022257 5.933726 18 C 2.539902 6.278445 8.839428 4.126819 5.347077 19 C 8.189887 11.526548 12.393655 8.040359 9.175448 20 C 3.985002 7.572582 9.566312 4.811020 6.057917 21 C 4.697778 8.640197 10.910170 6.128164 7.045886 22 C 6.072640 9.873392 11.727026 7.017560 7.956537 23 C 6.756348 10.156350 11.333622 6.819628 8.000506 24 C 6.293349 9.272576 10.048345 5.668773 7.146635 25 C 4.977330 7.950256 9.091758 4.531086 6.123415 26 C 5.238890 2.370154 3.619861 2.354025 2.965966 27 C 6.417308 3.621905 2.346147 2.648059 3.586827 28 C 7.574910 4.073347 1.342734 4.033851 4.586560 29 C 7.798294 3.615647 2.348531 4.944328 5.059069 30 C 6.863683 2.344506 3.606838 4.793050 4.637453 31 C 5.543980 1.354133 4.062143 3.677488 3.626974 32 H 8.053139 6.877088 6.620219 4.734160 3.122418 33 H 6.742369 3.355011 4.852499 4.236478 2.134849 34 H 4.181100 4.770738 5.748190 0.973765 3.183792 35 H 2.831960 2.246963 6.200363 3.357567 4.126250 36 H 2.453790 7.149127 10.638344 6.086172 6.859695 37 H 4.418976 8.628394 11.412370 6.621864 7.290425 38 H 6.772934 10.727025 12.768008 8.037760 8.804415 39 H 7.120522 9.733107 9.915932 5.859022 7.478355 40 H 4.917177 7.348788 8.096004 3.682515 5.626307 41 H 6.584181 4.512200 2.586951 2.259963 3.711691 42 H 8.830813 4.506533 2.587052 5.987011 6.021312 43 H 7.284661 2.556009 4.507968 5.759145 5.368762 44 H 4.099865 2.295479 6.129112 3.358721 2.079758 45 H 3.529186 3.834558 6.740024 2.710497 2.046074 46 H 4.207525 4.674319 5.550734 2.576462 5.129817 47 H 3.481159 4.403015 6.597072 3.915438 5.940070 48 H 4.618262 3.532604 4.883352 3.300147 5.219021 6 7 8 9 10 6 N 0.000000 7 N 2.259554 0.000000 8 N 4.464530 6.428467 0.000000 9 N 9.207044 11.314712 7.629551 0.000000 10 C 1.319422 1.359562 5.750645 10.005880 0.000000 11 C 2.202132 1.319636 5.653289 11.360119 2.087878 12 C 2.432805 3.601836 3.346393 10.005633 3.472383 13 C 3.282809 4.360293 2.972010 10.021886 4.254992 14 C 4.611806 5.855568 2.478418 10.051187 5.708438 15 C 5.705372 6.849052 3.166133 10.353196 6.717692 16 C 4.736499 6.420749 1.301194 8.886219 5.995677 17 C 6.081402 8.065640 2.307996 7.753440 7.398780 18 C 5.284233 7.388071 1.381194 6.860702 6.590560 19 C 8.279247 10.439829 6.488992 1.157720 9.160508 20 C 5.670475 7.897567 2.466463 5.386472 6.900933 21 C 6.583973 8.831487 3.731312 4.830814 7.778775 22 C 7.305895 9.560245 4.876721 3.507955 8.397640 23 C 7.220789 9.439285 5.083028 2.596141 8.218220 24 C 6.396697 8.569511 4.250917 3.509523 7.388821 25 C 5.566030 7.756262 2.869550 4.833118 6.685770 26 C 3.979055 4.260797 4.437416 11.380979 4.575477 27 C 4.323458 4.305702 5.222444 11.599220 4.648141 28 C 5.390454 4.840611 6.571030 12.929326 5.467438 29 C 6.083533 5.309661 7.227394 13.989712 6.151039 30 C 5.844233 5.269330 6.685691 13.817203 6.095549 31 C 4.859332 4.763685 5.349101 12.574774 5.356322 32 H 2.099222 2.151597 6.380290 9.734573 1.080594 33 H 3.230354 2.149839 6.129878 12.291775 3.149120 34 H 3.184940 4.939305 1.996059 8.187876 4.301112 35 H 5.108096 6.107634 3.321340 10.944954 6.144483 36 H 6.957335 8.965348 3.350476 7.705003 8.263873 37 H 6.951574 9.151033 4.067840 5.637018 8.172339 38 H 8.138480 10.376679 5.836291 3.485747 9.202430 39 H 6.651901 8.715926 4.893903 3.488757 7.521685 40 H 5.146896 7.227745 2.520468 5.649469 6.236684 41 H 4.118135 4.375027 4.992246 10.825425 4.448362 42 H 7.020665 6.017188 8.302717 15.000837 6.960186 43 H 6.640866 5.952498 7.431824 14.707323 6.870967 44 H 3.261928 3.974679 4.036354 10.907381 4.128423 45 H 2.514132 4.194600 2.729185 9.137201 3.750239 46 H 5.576073 6.859506 2.970251 9.616312 6.573685 47 H 6.619251 7.851146 3.466119 10.532033 7.694534 48 H 6.030163 6.829847 4.171011 11.311791 6.892493 11 12 13 14 15 11 C 0.000000 12 C 2.526604 0.000000 13 C 3.336078 1.550192 0.000000 14 C 4.756156 2.548372 1.560124 0.000000 15 C 5.825200 3.914288 2.550530 1.534558 0.000000 16 C 5.433254 2.956477 2.519257 1.506547 2.483356 17 C 7.214719 4.762252 4.812149 3.914125 4.678410 18 C 6.674019 4.354183 4.270831 3.670325 4.345665 19 C 10.399870 8.932921 8.941899 8.924683 9.257274 20 C 7.397191 5.332071 5.289969 4.937435 5.477173 21 C 8.384610 6.363120 6.525629 6.143709 6.767172 22 C 9.269715 7.443464 7.596145 7.343392 7.881407 23 C 9.270930 7.635551 7.632571 7.538616 7.920465 24 C 8.388761 6.804328 6.612663 6.601481 6.860756 25 C 7.406135 5.607232 5.355450 5.238474 5.550007 26 C 3.204784 2.505976 1.524015 2.531164 3.008019 27 C 3.581210 3.566382 2.536449 3.624435 3.677950 28 C 4.212667 4.696455 3.806774 4.770051 4.687993 29 C 4.522349 5.052053 4.347542 5.121806 5.141974 30 C 4.224872 4.366829 3.843031 4.414751 4.684242 31 C 3.570177 3.090484 2.553964 3.112015 3.646380 32 H 3.131155 4.457923 5.181042 6.614032 7.562715 33 H 1.081533 2.859120 3.531327 4.813139 5.837860 34 H 4.318487 2.635152 1.931306 2.521808 3.086952 35 H 4.885434 2.765276 2.165587 1.093146 2.160358 36 H 8.138563 5.719436 5.870249 4.950109 5.679326 37 H 8.619868 6.508131 6.806681 6.303610 7.044426 38 H 10.108126 8.302546 8.555869 8.275023 8.863059 39 H 8.643517 7.270177 6.963038 7.082395 7.203588 40 H 6.853334 5.127620 4.644039 4.613850 4.771916 41 H 3.884426 3.816436 2.738223 3.875861 3.821437 42 H 5.345868 6.096886 5.430437 6.173891 6.111674 43 H 4.883440 5.043535 4.687987 5.084996 5.401448 44 H 2.742237 1.091380 2.188283 2.814268 4.237478 45 H 3.313245 1.091537 2.178826 2.763437 4.186571 46 H 5.991881 4.195717 2.767996 2.164033 1.091874 47 H 6.786278 4.711874 3.502354 2.170375 1.092120 48 H 5.787461 4.240118 2.810701 2.172948 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430581 0.000000 18 C 2.224394 1.366930 0.000000 19 C 7.737745 6.609428 5.702991 0.000000 20 C 3.595581 2.535452 1.474331 4.228755 0.000000 21 C 4.715852 3.025259 2.502066 3.721542 1.400789 22 C 5.972931 4.402960 3.774296 2.455149 2.420958 23 C 6.315731 5.196212 4.264582 1.438422 2.790334 24 C 5.539437 4.938543 3.764833 2.455690 2.420773 25 C 4.155192 3.758030 2.486956 3.723065 1.400141 26 C 3.861141 6.236755 5.761370 10.327673 6.781665 27 C 4.888369 7.255698 6.591099 10.609495 7.425754 28 C 6.138510 8.540387 7.941031 11.957908 8.807275 29 C 6.574933 8.973773 8.563277 12.978828 9.578791 30 C 5.853527 8.176400 7.947098 12.757102 9.094443 31 C 4.505120 6.810868 6.585104 11.495524 7.753042 32 H 6.788898 8.019740 7.120358 8.982499 7.222791 33 H 5.690491 7.598824 7.197749 11.300478 8.072196 34 H 2.504528 4.260872 3.244728 7.134317 3.842227 35 H 2.120532 4.257516 4.328032 9.804823 5.703320 36 H 3.489336 1.079790 2.209210 6.600801 2.935623 37 H 4.817739 2.736425 2.724456 4.588983 2.160341 38 H 6.862240 5.070047 4.650024 2.672334 3.405779 39 H 6.185061 5.878801 4.636365 2.673445 3.405564 40 H 3.774842 4.025546 2.684708 4.598846 2.150018 41 H 4.927373 7.185766 6.344915 9.879364 6.994455 42 H 7.640309 10.040599 9.641592 14.004606 10.652501 43 H 6.486299 8.714821 8.629175 13.629210 9.850454 44 H 3.346556 5.072941 4.943030 9.818070 6.063638 45 H 2.568032 3.920388 3.501964 8.052840 4.426062 46 H 2.756394 4.792653 4.176289 8.557073 5.071235 47 H 2.695942 4.495413 4.397065 9.427800 5.582376 48 H 3.437559 5.712018 5.400418 10.232094 6.522725 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399802 0.000000 24 C 2.790604 2.428032 1.398834 0.000000 25 C 2.416588 2.791429 2.407773 1.387009 0.000000 26 C 8.040505 9.090199 9.055325 7.963664 6.747891 27 C 8.745203 9.664954 9.434115 8.229188 7.135497 28 C 10.127047 11.051071 10.803140 9.580192 8.506588 29 C 10.857290 11.880339 11.761450 10.597077 9.443466 30 C 10.304714 11.424838 11.467016 10.398761 9.159960 31 C 8.941054 10.082068 10.179318 9.159601 7.891805 32 H 8.017426 8.470437 8.182475 7.399199 6.885222 33 H 9.083571 10.055885 10.119171 9.223790 8.159272 34 H 5.164686 6.049577 5.880935 4.765249 3.585426 35 H 6.797182 8.069046 8.395274 7.546471 6.170280 36 H 2.925540 4.245492 5.260466 5.277665 4.281469 37 H 1.084764 2.136118 3.387187 3.875140 3.403071 38 H 2.149866 1.084046 2.155861 3.408255 3.875425 39 H 3.874715 3.408443 2.154951 1.084140 2.150729 40 H 3.396830 3.875202 3.392700 2.145892 1.083810 41 H 8.335343 9.140482 8.775864 7.515849 6.523313 42 H 11.936784 12.950340 12.805574 11.621968 10.488412 43 H 11.010217 12.182366 12.310513 11.291648 10.020905 44 H 7.008304 8.169190 8.490558 7.734486 6.499992 45 H 5.359644 6.452086 6.740343 6.028791 4.845874 46 H 6.428399 7.413927 7.283266 6.127257 4.895740 47 H 6.782697 7.935803 8.076807 7.110176 5.797991 48 H 7.827423 8.928316 8.918299 7.807246 6.525220 26 27 28 29 30 26 C 0.000000 27 C 1.394216 0.000000 28 C 2.403740 1.386512 0.000000 29 C 2.823923 2.432196 1.385606 0.000000 30 C 2.444117 2.791800 2.382752 1.391300 0.000000 31 C 1.394807 2.381652 2.719428 2.393046 1.384650 32 H 5.545401 5.476746 6.265274 7.039615 7.093452 33 H 3.034583 3.511907 3.879830 3.868936 3.431171 34 H 3.200380 3.616112 5.002227 5.883807 5.639666 35 H 2.741211 4.020855 4.968525 5.019631 4.063802 36 H 7.287677 8.329542 9.607656 10.007441 9.163508 37 H 8.325981 9.169231 10.532721 11.146561 10.470340 38 H 10.063360 10.683008 12.069175 12.866861 12.364746 39 H 8.202483 8.286210 9.589660 10.701207 10.642910 40 H 5.939729 6.211760 7.563543 8.552611 8.362203 41 H 2.150341 1.082302 2.147352 3.406040 3.873947 42 H 3.906889 3.405289 2.144603 1.083283 2.166300 43 H 3.409855 3.874793 3.381448 2.166816 1.083627 44 H 2.741318 3.983146 4.909219 4.960281 4.027756 45 H 3.456952 4.471129 5.687870 6.111801 5.415181 46 H 3.349265 3.698027 4.806192 5.522632 5.295100 47 H 4.008886 4.733259 5.660549 5.994364 5.439466 48 H 2.668537 3.178857 3.941929 4.286117 3.916946 31 32 33 34 35 31 C 0.000000 32 H 6.393900 0.000000 33 H 2.978123 4.163942 0.000000 34 H 4.435476 4.929069 4.897565 0.000000 35 H 2.794268 7.125565 4.732153 3.525318 0.000000 36 H 7.802297 8.839831 8.525550 5.300913 5.200483 37 H 9.088571 8.480945 9.249674 5.692865 6.803230 38 H 11.008628 9.236513 10.896425 7.072955 8.938270 39 H 9.475878 7.437100 9.508213 5.044733 8.090132 40 H 7.149994 6.496085 7.571423 2.796012 5.628866 41 H 3.371671 5.129726 4.092996 3.183356 4.515385 42 H 3.388314 7.800283 4.630764 6.936522 6.026758 43 H 2.134225 7.888594 3.953986 6.557559 4.531584 44 H 2.794352 5.163854 2.704329 3.625448 2.586119 45 H 4.097205 4.597292 3.802906 2.518916 3.093339 46 H 4.291485 7.308114 6.166638 2.638483 3.062682 47 H 4.444499 8.538895 6.761699 3.911638 2.516146 48 H 3.115820 7.776175 5.644512 3.736281 2.484412 36 37 38 39 40 36 H 0.000000 37 H 2.307440 0.000000 38 H 4.710679 2.465327 0.000000 39 H 6.291915 4.959211 4.300439 0.000000 40 H 4.750576 4.297077 4.959216 2.480337 0.000000 41 H 8.262524 8.872202 10.181552 7.468078 5.552082 42 H 11.069669 12.229673 13.941104 11.687333 9.578305 43 H 9.649806 11.089874 13.088876 11.590257 9.267677 44 H 5.959781 7.005659 8.971194 8.263919 6.072879 45 H 4.826976 5.466831 7.273019 6.602103 4.538167 46 H 5.805579 6.864152 8.441723 6.355288 4.009893 47 H 5.388832 6.971921 8.870123 7.526545 5.130948 48 H 6.710771 8.106901 9.920466 8.073168 5.681780 41 42 43 44 45 41 H 0.000000 42 H 4.286712 0.000000 43 H 4.957050 2.530079 0.000000 44 H 4.476749 5.957348 4.499991 0.000000 45 H 4.551828 7.167034 6.063497 1.778656 0.000000 46 H 3.526522 6.486364 6.131828 4.755693 4.373518 47 H 4.898470 6.915662 6.024209 4.920842 4.846682 48 H 3.518014 5.189392 4.628706 4.444696 4.750035 46 47 48 46 H 0.000000 47 H 1.776722 0.000000 48 H 1.775668 1.773195 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2362834 0.0722672 0.0650279 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9432453246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000332 -0.000046 0.000027 Rot= 1.000000 0.000001 0.000002 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816934 A.U. after 6 cycles NFock= 6 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 0.000001516 -0.000002898 0.000000942 2 9 -0.000005112 0.000001294 0.000004910 3 9 -0.000008056 0.000005939 0.000008622 4 8 -0.000009254 0.000003673 -0.000006383 5 7 -0.000028059 -0.000010490 -0.000000621 6 7 0.000000816 0.000003318 0.000000130 7 7 -0.000002222 -0.000004367 0.000006626 8 7 -0.000004425 -0.000000166 -0.000003033 9 7 -0.000001210 0.000003599 -0.000000956 10 6 -0.000000791 0.000010643 -0.000004079 11 6 0.000012463 0.000007219 0.000005293 12 6 0.000010618 0.000000473 0.000001103 13 6 0.000006566 -0.000005809 0.000007009 14 6 0.000001979 0.000003312 -0.000000482 15 6 0.000003786 -0.000007582 -0.000001080 16 6 0.000004573 -0.000012075 -0.000002073 17 6 -0.000005759 -0.000001979 0.000003133 18 6 -0.000001997 0.000000663 -0.000016342 19 6 0.000006872 -0.000006113 0.000003390 20 6 -0.000000060 0.000002043 0.000008488 21 6 -0.000000501 -0.000009523 -0.000000710 22 6 0.000005818 0.000000587 -0.000003419 23 6 -0.000004313 0.000003824 0.000002390 24 6 -0.000000322 -0.000000908 0.000001447 25 6 0.000008120 0.000004283 -0.000001137 26 6 0.000004771 0.000002146 0.000008567 27 6 0.000003302 0.000004469 -0.000005564 28 6 0.000010364 0.000002018 -0.000012370 29 6 -0.000003711 -0.000001402 0.000009710 30 6 0.000002439 0.000000220 -0.000010484 31 6 -0.000000146 0.000001471 -0.000003331 32 1 -0.000007367 0.000002005 0.000002006 33 1 -0.000008135 0.000001154 0.000000078 34 1 0.000002220 0.000006160 0.000002309 35 1 0.000002302 -0.000001307 -0.000001581 36 1 0.000000939 -0.000004292 -0.000001379 37 1 -0.000001151 -0.000001759 -0.000003268 38 1 0.000001533 -0.000002870 -0.000002485 39 1 0.000001339 0.000001309 0.000002683 40 1 -0.000001900 -0.000000226 -0.000000870 41 1 0.000002031 0.000002661 0.000003262 42 1 0.000002668 0.000001940 0.000001525 43 1 -0.000000278 -0.000000513 0.000001770 44 1 -0.000002936 -0.000000418 -0.000000920 45 1 -0.000004156 -0.000000320 0.000001019 46 1 0.000001500 0.000001218 -0.000002097 47 1 0.000001556 -0.000003540 -0.000001485 48 1 0.000001769 0.000000920 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028059 RMS 0.000005296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012515 RMS 0.000002791 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= 9.62D-09 DEPred=-1.69D-10 R=-5.71D+01 Trust test=-5.71D+01 RLast= 1.52D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 Eigenvalues --- 0.00001 0.00184 0.00268 0.00273 0.00481 Eigenvalues --- 0.00696 0.00802 0.00975 0.01363 0.01605 Eigenvalues --- 0.01660 0.01829 0.01885 0.02073 0.02105 Eigenvalues --- 0.02145 0.02151 0.02174 0.02188 0.02202 Eigenvalues --- 0.02210 0.02212 0.02231 0.02233 0.02250 Eigenvalues --- 0.02264 0.02274 0.02292 0.02345 0.02390 Eigenvalues --- 0.02498 0.02603 0.03368 0.04565 0.04740 Eigenvalues --- 0.04970 0.05156 0.05426 0.05505 0.05664 Eigenvalues --- 0.05893 0.06060 0.06528 0.06876 0.07660 Eigenvalues --- 0.08267 0.08411 0.08785 0.09583 0.12482 Eigenvalues --- 0.14116 0.15389 0.15674 0.15769 0.15922 Eigenvalues --- 0.15962 0.15979 0.15996 0.16003 0.16007 Eigenvalues --- 0.16017 0.16036 0.16237 0.17379 0.17802 Eigenvalues --- 0.18830 0.19764 0.20773 0.21981 0.22131 Eigenvalues --- 0.22720 0.23025 0.23254 0.23559 0.24178 Eigenvalues --- 0.24401 0.24564 0.24763 0.24963 0.25121 Eigenvalues --- 0.25206 0.25375 0.25932 0.26682 0.27899 Eigenvalues --- 0.28551 0.29257 0.30229 0.30274 0.31809 Eigenvalues --- 0.33174 0.33445 0.34229 0.34528 0.34570 Eigenvalues --- 0.34640 0.34857 0.34935 0.35402 0.35460 Eigenvalues --- 0.35493 0.35530 0.35552 0.35574 0.35615 Eigenvalues --- 0.35672 0.35977 0.36089 0.36517 0.37084 Eigenvalues --- 0.37933 0.39690 0.41375 0.42486 0.42803 Eigenvalues --- 0.43219 0.43805 0.45668 0.45830 0.46126 Eigenvalues --- 0.46547 0.46904 0.47315 0.47894 0.47946 Eigenvalues --- 0.48445 0.49619 0.50201 0.51842 0.52686 Eigenvalues --- 0.53416 0.53804 0.54872 0.56049 0.60127 Eigenvalues --- 0.64090 0.68158 1.29463 Eigenvalue 1 is 5.25D-06 Eigenvector: D18 D19 D75 D76 D17 1 -0.34459 -0.34197 0.32681 0.32476 -0.32248 D73 D74 D13 D12 D9 1 0.31355 0.31149 0.21458 0.16450 -0.14738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.13419503D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01868 0.38225 0.59907 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027686 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 3.27882 0.00000 0.00001 0.00000 0.00001 3.27884 R2 3.24542 -0.00000 -0.00001 -0.00000 -0.00001 3.24541 R3 2.55894 0.00001 0.00002 0.00000 0.00002 2.55896 R4 2.53740 -0.00001 -0.00003 -0.00000 -0.00003 2.53737 R5 2.65394 -0.00001 -0.00003 -0.00000 -0.00003 2.65391 R6 1.84015 -0.00000 -0.00001 -0.00000 -0.00001 1.84014 R7 2.54733 0.00000 0.00001 0.00000 0.00001 2.54734 R8 2.54336 0.00001 0.00002 0.00000 0.00002 2.54338 R9 2.73775 -0.00001 -0.00004 -0.00000 -0.00004 2.73771 R10 2.49335 0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56920 -0.00001 -0.00002 -0.00000 -0.00002 2.56918 R12 2.49375 -0.00000 -0.00001 0.00000 -0.00001 2.49374 R13 2.45890 -0.00000 -0.00001 -0.00000 -0.00001 2.45889 R14 2.61008 0.00000 -0.00001 -0.00000 -0.00001 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04203 -0.00000 -0.00001 -0.00000 -0.00001 2.04202 R17 2.04380 0.00000 0.00001 0.00000 0.00001 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00001 0.00000 0.00001 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87997 0.00000 0.00001 0.00000 0.00001 2.87998 R23 2.89990 0.00000 0.00001 0.00000 0.00001 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00001 0.00000 -0.00001 2.06334 R27 2.06381 0.00000 0.00001 -0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58312 0.00000 0.00001 0.00000 0.00001 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78608 0.00001 0.00003 0.00000 0.00003 2.78611 R32 2.71822 0.00001 0.00001 -0.00000 0.00001 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64588 0.00000 0.00001 0.00000 0.00001 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64524 -0.00001 -0.00001 -0.00000 -0.00001 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63469 0.00000 0.00001 -0.00000 0.00001 2.63470 R44 2.63580 0.00001 0.00001 0.00000 0.00001 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61842 -0.00000 -0.00001 -0.00000 -0.00001 2.61841 R48 2.62918 -0.00000 -0.00001 -0.00000 -0.00001 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 0.00000 2.04711 R50 2.61661 0.00000 0.00001 -0.00000 0.00001 2.61662 R51 2.04776 -0.00000 -0.00000 0.00000 -0.00000 2.04776 A1 1.56203 0.00000 0.00000 0.00000 0.00001 1.56204 A2 1.87121 -0.00000 0.00001 -0.00000 0.00001 1.87122 A3 1.91397 -0.00001 -0.00002 -0.00000 -0.00003 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25784 0.00001 0.00002 -0.00000 0.00002 2.25786 A6 1.79000 0.00000 0.00001 0.00000 0.00001 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95496 -0.00000 -0.00001 -0.00000 -0.00001 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12398 -0.00000 -0.00002 0.00000 -0.00002 2.12396 A11 2.15203 0.00000 0.00001 0.00000 0.00002 2.15205 A12 1.92673 0.00000 0.00001 0.00000 0.00001 1.92674 A13 2.14302 -0.00000 -0.00003 0.00000 -0.00003 2.14299 A14 2.21341 0.00000 0.00002 -0.00000 0.00002 2.21343 A15 1.94494 -0.00001 -0.00002 0.00000 -0.00002 1.94492 A16 1.90436 0.00000 -0.00001 0.00000 -0.00001 1.90435 A17 1.85805 0.00000 0.00005 0.00000 0.00005 1.85810 A18 1.93155 0.00000 -0.00002 -0.00000 -0.00003 1.93152 A19 1.91838 0.00000 0.00003 -0.00000 0.00003 1.91840 A20 1.90479 -0.00000 -0.00001 -0.00000 -0.00001 1.90478 A21 1.91371 0.00000 0.00003 -0.00000 0.00003 1.91374 A22 1.93138 0.00000 -0.00001 -0.00000 -0.00001 1.93137 A23 1.86626 -0.00000 -0.00001 0.00000 -0.00001 1.86625 A24 1.92047 0.00000 0.00001 -0.00000 0.00001 1.92048 A25 1.90597 -0.00000 -0.00003 0.00000 -0.00003 1.90593 A26 1.92519 0.00000 0.00002 -0.00000 0.00002 1.92520 A27 1.93741 0.00000 0.00002 0.00000 0.00002 1.93742 A28 1.92785 0.00000 -0.00001 0.00000 -0.00001 1.92783 A29 1.88705 -0.00000 -0.00002 -0.00000 -0.00002 1.88703 A30 1.91092 -0.00000 0.00002 -0.00000 0.00001 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88949 0.00000 -0.00000 0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92847 -0.00000 -0.00003 0.00000 -0.00002 1.92845 A36 1.90036 -0.00000 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D116 3.13916 -0.00000 -0.00002 -0.00000 -0.00002 3.13913 D117 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 D118 3.14053 -0.00000 -0.00004 0.00000 -0.00004 3.14049 D119 -3.14058 0.00000 0.00003 0.00000 0.00003 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D121 3.13049 -0.00000 -0.00004 -0.00000 -0.00004 3.13045 D122 0.00149 -0.00000 -0.00003 0.00000 -0.00002 0.00146 D123 -0.01007 -0.00000 -0.00001 0.00000 -0.00001 -0.01008 D124 -3.13907 0.00000 0.00001 0.00000 0.00001 -3.13906 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001717 0.000006 NO RMS Displacement 0.000277 0.000004 NO Predicted change in Energy=-9.712495D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.941679 6.658595 2 9 0 -2.021698 10.798221 2.891782 3 9 0 2.340160 9.548763 -0.065738 4 8 0 1.107777 8.410808 4.429559 5 7 0 1.137120 11.162252 5.060791 6 7 0 2.176243 10.890414 5.875298 7 7 0 2.718758 12.534269 4.423068 8 7 0 -0.480998 7.355507 6.489417 9 7 0 3.709333 4.232338 12.048013 10 6 0 3.097576 11.737407 5.457423 11 6 0 1.479986 12.138107 4.199634 12 6 0 -0.086320 10.389862 5.134538 13 6 0 -0.045583 9.171307 4.177168 14 6 0 -1.328655 8.303231 4.362001 15 6 0 -1.298321 7.074209 3.443595 16 6 0 -1.460457 7.856824 5.794842 17 6 0 -2.194791 7.253665 8.031963 18 6 0 -0.875202 7.013572 7.768234 19 6 0 2.936697 4.705277 11.327129 20 6 0 0.108123 6.427773 8.697541 21 6 0 -0.141861 6.379982 10.075014 22 6 0 0.780147 5.813328 10.940731 23 6 0 1.975533 5.291979 10.432132 24 6 0 2.241569 5.342704 9.059766 25 6 0 1.310151 5.908432 8.201737 26 6 0 0.055294 9.666601 2.739413 27 6 0 1.169647 9.361772 1.958932 28 6 0 1.256986 9.855267 0.666163 29 6 0 0.273917 10.652390 0.102191 30 6 0 -0.842608 10.962904 0.872029 31 6 0 -0.929582 10.468180 2.162359 32 1 0 4.074026 11.786682 5.917630 33 1 0 0.802437 12.521184 3.448697 34 1 0 0.991273 7.991003 5.300420 35 1 0 -2.195762 8.921219 4.114652 36 1 0 -2.751484 7.047851 8.934004 37 1 0 -1.055115 6.803946 10.478665 38 1 0 0.585988 5.779367 12.006705 39 1 0 3.170527 4.938120 8.674143 40 1 0 1.505540 5.945701 7.136337 41 1 0 1.963373 8.748349 2.365253 42 1 0 0.385682 11.017539 -0.911554 43 1 0 -1.644742 11.582289 0.488378 44 1 0 -0.932475 11.037358 4.898130 45 1 0 -0.174727 10.048370 6.167508 46 1 0 -0.407989 6.477759 3.652725 47 1 0 -2.184017 6.456659 3.607622 48 1 0 -1.277963 7.380588 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820220 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664640 4.225887 4.798062 0.000000 5 N 5.452981 3.849058 5.507445 2.823076 0.000000 6 N 5.976546 5.150978 6.092849 3.062715 1.347997 7 N 7.640051 5.275474 5.404254 4.426989 2.188767 8 N 2.555762 5.212391 7.465880 2.807291 4.376138 9 N 9.344696 12.640891 13.299698 9.070201 10.171591 10 C 7.251166 5.802720 5.989086 4.010245 2.081228 11 C 6.587524 3.970839 5.063398 3.752886 1.345897 12 C 4.073193 2.990385 5.799839 2.416510 1.448734 13 C 4.022442 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977722 5.883573 2.439742 3.839577 15 C 3.722829 3.833541 5.628266 2.923685 5.025812 16 C 1.735085 4.170679 7.187054 2.960866 4.267562 17 C 1.717396 6.246223 9.560650 5.022276 5.933510 18 C 2.539891 6.278360 8.839506 4.126891 5.347077 19 C 8.189897 11.526697 12.394057 8.040671 9.175947 20 C 3.984999 7.572569 9.566485 4.811176 6.058059 21 C 4.697756 8.640223 10.910383 6.128378 7.046157 22 C 6.072623 9.873453 11.727296 7.017807 7.956891 23 C 6.756354 10.156448 11.333951 6.819896 8.000897 24 C 6.293369 9.272656 10.048656 5.669001 7.146940 25 C 4.977359 7.950276 9.091978 4.531244 6.123570 26 C 5.238766 2.370164 3.619858 2.354003 2.965825 27 C 6.417259 3.621917 2.346136 2.648048 3.586686 28 C 7.574844 4.073366 1.342717 4.033841 4.586429 29 C 7.798153 3.615651 2.348522 4.944302 5.058931 30 C 6.863502 2.344520 3.606829 4.793038 4.637325 31 C 5.543791 1.354142 4.062138 3.677473 3.626830 32 H 8.053013 6.876821 6.619310 4.733869 3.122420 33 H 6.741875 3.354773 4.852951 4.236805 2.134843 34 H 4.181188 4.770745 5.748197 0.973760 3.183632 35 H 2.831891 2.246964 6.200327 3.357537 4.126198 36 H 2.453792 7.148867 10.638362 6.086179 6.859396 37 H 4.418926 8.628401 11.412552 6.622069 7.290685 38 H 6.772907 10.727103 12.768294 8.038028 8.804824 39 H 7.120560 9.733226 9.916303 5.859266 7.478695 40 H 4.917201 7.348783 8.096205 3.682610 5.626369 41 H 6.584177 4.512206 2.586957 2.259942 3.711542 42 H 8.830678 4.506544 2.587023 5.986981 6.021170 43 H 7.284442 2.556014 4.507961 5.759128 5.368626 44 H 4.099388 2.295437 6.129114 3.358713 2.079730 45 H 3.528890 3.834575 6.740002 2.710516 2.046093 46 H 4.207820 4.674344 5.550707 2.576373 5.129765 47 H 3.481428 4.403174 6.597186 3.915379 5.940056 48 H 4.618353 3.532679 4.883507 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464710 6.428671 0.000000 9 N 9.207755 11.315613 7.629617 0.000000 10 C 1.319421 1.359553 5.750848 10.006807 0.000000 11 C 2.202126 1.319630 5.653478 11.360819 2.087868 12 C 2.432790 3.601824 3.346457 10.005910 3.472367 13 C 3.282603 4.360225 2.972072 10.022127 4.254806 14 C 4.611713 5.855507 2.478427 10.051282 5.708331 15 C 5.705190 6.848981 3.166099 10.353205 6.717502 16 C 4.736531 6.420755 1.301190 8.886270 5.995702 17 C 6.081372 8.065474 2.308010 7.753435 7.398740 18 C 5.284357 7.388152 1.381191 6.860739 6.590708 19 C 8.279896 10.440627 6.489054 1.157718 9.161343 20 C 5.670745 7.897837 2.466489 5.386493 6.901262 21 C 6.584468 8.831924 3.731376 4.830817 7.779339 22 C 7.306470 9.560816 4.876781 3.507953 8.398325 23 C 7.221323 9.439915 5.083079 2.596146 8.218896 24 C 6.397046 8.570023 4.250934 3.509539 7.389307 25 C 5.566200 7.756561 2.869544 4.833136 6.686038 26 C 3.978683 4.260547 4.437487 11.381268 4.575074 27 C 4.322951 4.305398 5.222549 11.599597 4.647579 28 C 5.389958 4.840264 6.571124 12.929727 5.466845 29 C 6.083112 5.309302 7.227447 13.990061 6.150514 30 C 5.843921 5.269003 6.685740 13.817500 6.095141 31 C 4.859048 4.763393 5.349149 12.575032 5.355968 32 H 2.099207 2.151594 6.380477 9.735642 1.080589 33 H 3.230348 2.149850 6.130041 12.292407 3.149119 34 H 3.184529 4.939152 1.996284 8.188128 4.300780 35 H 5.108036 6.107516 3.321352 10.945043 6.144378 36 H 6.957260 8.965092 3.350487 7.704955 8.263780 37 H 6.952114 9.151447 4.067915 5.637019 8.172928 38 H 8.139157 10.377329 5.836364 3.485727 9.203229 39 H 6.652213 8.716491 4.893917 3.488759 7.522162 40 H 5.146868 7.227929 2.520395 5.649503 6.236761 41 H 4.117544 4.374745 4.992363 10.825829 4.447741 42 H 7.020229 6.016801 8.302769 15.001199 6.959629 43 H 6.640596 5.952157 7.431854 14.707585 6.870593 44 H 3.261989 3.974660 4.036341 10.907589 4.128461 45 H 2.514256 4.194642 2.729274 9.137423 3.750338 46 H 5.575806 6.859394 2.970286 9.616399 6.573418 47 H 6.619095 7.851083 3.465971 10.531828 7.694368 48 H 6.029975 6.829783 4.171013 11.311893 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756164 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956440 2.519247 1.506547 2.483372 17 C 7.214464 4.761980 4.812057 3.914128 4.678567 18 C 6.674029 4.354081 4.270813 3.670322 4.345712 19 C 10.400488 8.933159 8.942112 8.924769 9.257286 20 C 7.397370 5.332068 5.290027 4.937467 5.477218 21 C 8.384895 6.363216 6.525745 6.143767 6.767205 22 C 9.270113 7.443609 7.596292 7.343456 7.881428 23 C 9.271411 7.635715 7.632737 7.538686 7.920487 24 C 8.389183 6.804431 6.612793 6.601531 6.860781 25 C 7.406384 5.607233 5.355514 5.238505 5.550052 26 C 3.204737 2.505951 1.524018 2.531182 3.008095 27 C 3.581214 3.566357 2.536461 3.624468 3.678047 28 C 4.212660 4.696450 3.806789 4.770071 4.688070 29 C 4.522277 5.052050 4.347542 5.121793 5.142012 30 C 4.224749 4.366845 3.843047 4.414749 4.684289 31 C 3.570037 3.090481 2.553975 3.112023 3.646446 32 H 3.131143 4.457894 5.180789 6.613878 7.562431 33 H 1.081540 2.859106 3.531499 4.813191 5.838043 34 H 4.318453 2.635004 1.931290 2.521940 3.087159 35 H 4.885356 2.765289 2.165576 1.093144 2.160361 36 H 8.138199 5.719097 5.870132 4.950114 5.679522 37 H 8.620106 6.508229 6.806792 6.303670 7.044459 38 H 10.108568 8.302731 8.556038 8.275097 8.863074 39 H 8.644013 7.270306 6.963191 7.082456 7.203618 40 H 6.853522 5.127552 4.644050 4.613843 4.771951 41 H 3.884465 3.816379 2.738217 3.875897 3.821546 42 H 5.345785 6.096883 5.430437 6.173880 6.111712 43 H 4.883265 5.043547 4.687996 5.084987 5.401490 44 H 2.742172 1.091383 2.188266 2.814222 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991919 4.195688 2.767956 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240167 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025211 2.502091 3.721552 1.400788 22 C 5.972969 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236684 5.761374 10.327928 6.781747 27 C 4.888407 7.255706 6.591164 10.609832 7.425903 28 C 6.138535 8.540381 7.941087 11.958262 8.807419 29 C 6.574915 8.973691 8.563275 12.979129 9.578879 30 C 5.853508 8.176277 7.947070 12.757357 9.094501 31 C 4.505101 6.810735 6.585067 11.495746 7.753085 32 H 6.788915 8.019770 7.120546 8.983457 7.223171 33 H 5.690461 7.598452 7.197685 11.301025 8.072305 34 H 2.504683 4.260986 3.244874 7.134557 3.842405 35 H 2.120530 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817785 2.736322 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405573 40 H 3.774803 4.025589 2.684692 4.598870 2.150006 41 H 4.927424 7.185820 6.345011 9.879728 6.994634 42 H 7.640293 10.040522 9.641592 14.004916 10.652591 43 H 6.486263 8.714655 8.629118 13.629432 9.850479 44 H 3.346439 5.072542 4.942836 9.818237 6.063551 45 H 2.568045 3.920106 3.501855 8.053030 4.426036 46 H 2.756479 4.792956 4.176458 8.557167 5.071395 47 H 2.695911 4.495568 4.397027 9.427611 5.582296 48 H 3.437557 5.712122 5.400466 10.232190 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040633 9.090366 9.055527 7.963840 6.747999 27 C 8.745393 9.665189 9.434394 8.229445 7.135679 28 C 10.127233 11.051307 10.803428 9.580459 8.506774 29 C 10.857418 11.880519 11.761683 10.597291 9.443599 30 C 10.304812 11.424982 11.467208 10.398934 9.160059 31 C 8.941139 10.082194 10.179484 9.159745 7.891882 32 H 8.018102 8.471254 8.183250 7.399714 6.885491 33 H 9.083730 10.056163 10.119581 9.224195 8.159514 34 H 5.164894 6.049790 5.881154 4.765440 3.585586 35 H 6.797228 8.069100 8.395334 7.546511 6.170298 36 H 2.925421 4.245400 5.260434 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335561 9.140744 8.776171 7.516137 6.523525 42 H 11.936913 12.950524 12.805813 11.622189 10.488550 43 H 11.010279 12.182474 12.310671 11.291790 10.020976 44 H 7.008306 8.169247 8.490646 7.734523 6.499929 45 H 5.359734 6.452211 6.740466 6.028842 4.845827 46 H 6.428544 7.414052 7.283379 6.127365 4.895881 47 H 6.782584 7.935656 8.076650 7.110035 5.797902 48 H 7.827484 8.928383 8.918393 7.807356 6.525332 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544910 5.476029 6.264502 7.038947 7.092954 33 H 3.034791 3.512283 3.880235 3.869215 3.431272 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019572 4.063755 36 H 7.287579 8.329533 9.607633 10.007330 9.163344 37 H 8.326093 9.169400 10.532880 11.146661 10.470413 38 H 10.063544 10.683259 12.069428 12.867058 12.364908 39 H 8.202697 8.286512 9.589980 10.701476 10.643132 40 H 5.939802 6.211915 7.563705 8.552720 8.362277 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960303 4.027792 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349251 3.698026 4.806168 5.522575 5.295062 47 H 4.008993 4.733384 5.660673 5.994468 5.439585 48 H 2.668674 3.179045 3.942083 4.286199 3.917009 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978151 4.163943 0.000000 34 H 4.435484 4.928641 4.897661 0.000000 35 H 2.794234 7.125437 4.732066 3.525412 0.000000 36 H 7.802124 8.839831 8.525041 5.301009 5.200431 37 H 9.088636 8.481674 9.249744 5.693069 6.803277 38 H 11.008772 9.237483 10.896718 7.073178 8.938337 39 H 9.476064 7.437572 9.508733 5.044924 8.090185 40 H 7.150041 6.496109 7.571659 2.796126 5.628847 41 H 3.371672 5.128909 4.093398 3.183356 4.515382 42 H 3.388311 7.799565 4.631028 6.936517 6.026703 43 H 2.134222 7.888147 3.953947 6.557565 4.531532 44 H 2.794354 5.163905 2.704166 3.625316 2.586074 45 H 4.097227 4.597398 3.802840 2.518761 3.093424 46 H 4.291470 7.307730 6.166827 2.638700 3.062679 47 H 4.444626 8.538642 6.761852 3.911808 2.516202 48 H 3.115906 7.775864 5.644766 3.736521 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307192 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291956 4.959199 4.300408 0.000000 40 H 4.750641 4.297057 4.959206 2.480373 0.000000 41 H 8.262570 8.872397 10.181829 7.468411 5.552269 42 H 11.069563 12.229773 13.941304 11.687612 9.578421 43 H 9.649591 11.089908 13.089000 11.590451 9.267727 44 H 5.959298 7.005654 8.971289 8.263994 6.072763 45 H 4.826623 5.466941 7.273190 6.602166 4.538041 46 H 5.805935 6.864301 8.441844 6.355384 4.010016 47 H 5.389051 6.971819 8.869963 7.526403 5.130862 48 H 6.710906 8.106942 9.920523 8.073304 5.681897 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486305 6.131792 4.755635 4.373536 47 H 4.898589 6.915774 6.024333 4.920831 4.846717 48 H 3.518229 5.189469 4.628745 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9465356483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000319 0.000047 -0.000029 Rot= 1.000000 -0.000001 -0.000002 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2730. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2036 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2730. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 6 cycles NFock= 6 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 -0.000000001 -0.000003693 -0.000001821 2 9 -0.000001018 -0.000001563 -0.000000387 3 9 0.000001585 0.000003764 0.000001276 4 8 0.000000648 0.000001178 0.000000152 5 7 -0.000001861 0.000000876 0.000001237 6 7 -0.000002702 0.000001604 0.000001862 7 7 -0.000003782 0.000002836 0.000002182 8 7 0.000000657 -0.000001114 -0.000000592 9 7 0.000001295 0.000001229 0.000000324 10 6 -0.000003529 0.000002588 0.000002264 11 6 -0.000002778 0.000001927 0.000001594 12 6 -0.000001961 -0.000000194 0.000000516 13 6 0.000000181 -0.000000039 0.000000015 14 6 0.000000478 -0.000001437 -0.000000916 15 6 0.000002414 -0.000000988 -0.000001339 16 6 0.000000387 -0.000001714 -0.000001205 17 6 0.000000163 -0.000003328 -0.000001668 18 6 0.000000410 -0.000002078 -0.000000824 19 6 0.000000839 0.000000790 -0.000000194 20 6 0.000000604 -0.000001267 -0.000000873 21 6 -0.000000067 -0.000001936 -0.000000849 22 6 0.000000086 -0.000001306 -0.000000574 23 6 0.000000979 0.000000037 -0.000000289 24 6 0.000001565 0.000000728 -0.000000085 25 6 0.000001310 0.000000111 -0.000000335 26 6 0.000000074 0.000000612 0.000000241 27 6 0.000000718 0.000002037 0.000000682 28 6 0.000001073 0.000002398 0.000000905 29 6 0.000000292 0.000001659 0.000000680 30 6 -0.000000329 0.000000327 0.000000242 31 6 -0.000000308 -0.000000309 0.000000099 32 1 -0.000003493 0.000003588 0.000002806 33 1 -0.000002987 0.000000996 0.000001560 34 1 0.000000649 0.000000704 0.000000200 35 1 0.000000266 -0.000002157 -0.000001029 36 1 -0.000000162 -0.000004215 -0.000001937 37 1 -0.000000629 -0.000003024 -0.000001202 38 1 -0.000000358 -0.000001843 -0.000000767 39 1 0.000002056 0.000001819 0.000000179 40 1 0.000001806 0.000000617 -0.000000254 41 1 0.000001252 0.000002596 0.000000845 42 1 0.000000516 0.000002096 0.000000787 43 1 -0.000000700 -0.000000391 0.000000030 44 1 -0.000002209 -0.000001092 0.000000241 45 1 -0.000001847 -0.000000708 0.000000176 46 1 0.000002891 -0.000000187 -0.000001006 47 1 0.000002950 -0.000001910 -0.000001855 48 1 0.000002575 -0.000000623 -0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000077 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 38 39 65 73 76 77 96 103 105 106 DE= -9.64D-09 DEPred=-9.71D-09 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00005 0.00243 0.00283 0.00410 0.00522 Eigenvalues --- 0.00676 0.00777 0.00999 0.01351 0.01542 Eigenvalues --- 0.01674 0.01838 0.01908 0.02069 0.02104 Eigenvalues --- 0.02146 0.02151 0.02181 0.02190 0.02198 Eigenvalues --- 0.02209 0.02211 0.02226 0.02234 0.02245 Eigenvalues --- 0.02257 0.02273 0.02297 0.02337 0.02402 Eigenvalues --- 0.02502 0.02766 0.03350 0.04500 0.04877 Eigenvalues --- 0.04915 0.05194 0.05358 0.05529 0.05658 Eigenvalues --- 0.05876 0.06030 0.06640 0.06923 0.07517 Eigenvalues --- 0.07702 0.08408 0.08925 0.09434 0.11436 Eigenvalues --- 0.12608 0.15412 0.15630 0.15783 0.15908 Eigenvalues --- 0.15960 0.15972 0.15994 0.16001 0.16006 Eigenvalues --- 0.16014 0.16031 0.16088 0.16767 0.17510 Eigenvalues --- 0.18686 0.19940 0.20696 0.21797 0.22010 Eigenvalues --- 0.22672 0.22905 0.23101 0.23671 0.24033 Eigenvalues --- 0.24441 0.24555 0.24792 0.24929 0.25003 Eigenvalues --- 0.25137 0.25204 0.25895 0.26127 0.27143 Eigenvalues --- 0.28862 0.29566 0.30142 0.30513 0.31974 Eigenvalues --- 0.33216 0.33827 0.34409 0.34477 0.34555 Eigenvalues --- 0.34636 0.34787 0.34940 0.35357 0.35451 Eigenvalues --- 0.35482 0.35502 0.35518 0.35543 0.35577 Eigenvalues --- 0.35688 0.35968 0.36179 0.36362 0.37221 Eigenvalues --- 0.38391 0.39136 0.41944 0.42510 0.42923 Eigenvalues --- 0.43386 0.43941 0.45499 0.45829 0.46183 Eigenvalues --- 0.46702 0.46859 0.47342 0.47565 0.47998 Eigenvalues --- 0.48703 0.48824 0.50121 0.50673 0.51363 Eigenvalues --- 0.52981 0.53763 0.54257 0.56192 0.59980 Eigenvalues --- 0.64457 0.71812 1.28969 Eigenvalue 1 is 4.91D-05 Eigenvector: D18 D19 D17 D75 D76 1 -0.34003 -0.33487 -0.30673 0.24467 0.24261 D73 D74 D13 D12 D64 1 0.23487 0.23281 0.22106 0.18274 -0.16728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.54022028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 1.02048 0.00182 -0.02230 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 3.13985 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 0.00000 -0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 -0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 -0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 -0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.547186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962871 7.941680 6.658599 2 9 0 -2.021699 10.798219 2.891779 3 9 0 2.340158 9.548751 -0.065740 4 8 0 1.107780 8.410814 4.429562 5 7 0 1.137124 11.162259 5.060785 6 7 0 2.176244 10.890427 5.875297 7 7 0 2.718761 12.534277 4.423061 8 7 0 -0.480995 7.355517 6.489423 9 7 0 3.709327 4.232318 12.048009 10 6 0 3.097577 11.737420 5.457422 11 6 0 1.479991 12.138111 4.199625 12 6 0 -0.086318 10.389871 5.134535 13 6 0 -0.045581 9.171312 4.177169 14 6 0 -1.328654 8.303237 4.362006 15 6 0 -1.298323 7.074215 3.443600 16 6 0 -1.460455 7.856832 5.794847 17 6 0 -2.194790 7.253666 8.031966 18 6 0 -0.875200 7.013576 7.768238 19 6 0 2.936693 4.705262 11.327127 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141867 6.379964 10.075015 22 6 0 0.780139 5.813305 10.940731 23 6 0 1.975531 5.291970 10.432132 24 6 0 2.241575 5.342714 9.059769 25 6 0 1.310158 5.908446 8.201741 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169648 9.361769 1.958932 28 6 0 1.256985 9.855258 0.666161 29 6 0 0.273913 10.652377 0.102186 30 6 0 -0.842611 10.962893 0.872024 31 6 0 -0.929583 10.468176 2.162356 32 1 0 4.074025 11.786699 5.917632 33 1 0 0.802444 12.521183 3.448684 34 1 0 0.991276 7.991013 5.300425 35 1 0 -2.195760 8.921225 4.114658 36 1 0 -2.751485 7.047848 8.934005 37 1 0 -1.055127 6.803917 10.478667 38 1 0 0.585973 5.779330 12.006703 39 1 0 3.170537 4.938139 8.674145 40 1 0 1.505553 5.945728 7.136342 41 1 0 1.963374 8.748349 2.365255 42 1 0 0.385677 11.017520 -0.911561 43 1 0 -1.644746 11.582276 0.488370 44 1 0 -0.932471 11.037368 4.898125 45 1 0 -0.174725 10.048383 6.167506 46 1 0 -0.407991 6.477764 3.652728 47 1 0 -2.184019 6.456665 3.607630 48 1 0 -1.277968 7.380593 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664642 4.225886 4.798062 0.000000 5 N 5.452989 3.849061 5.507445 2.823074 0.000000 6 N 5.976552 5.150981 6.092855 3.062718 1.347996 7 N 7.640060 5.275479 5.404262 4.426991 2.188767 8 N 2.555762 5.212390 7.465879 2.807291 4.376140 9 N 9.344696 12.640897 13.299700 9.070205 10.171609 10 C 7.251172 5.802724 5.989096 4.010249 2.081227 11 C 6.587534 3.970844 5.063400 3.752886 1.345898 12 C 4.073201 2.990385 5.799839 2.416510 1.448734 13 C 4.022445 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977720 5.883572 2.439743 3.839578 15 C 3.722826 3.833534 5.628263 2.923688 5.025813 16 C 1.735085 4.170678 7.187053 2.960866 4.267565 17 C 1.717396 6.246226 9.560650 5.022278 5.933521 18 C 2.539891 6.278363 8.839506 4.126893 5.347086 19 C 8.189897 11.526703 12.394058 8.040674 9.175964 20 C 3.985000 7.572572 9.566485 4.811178 6.058070 21 C 4.697757 8.640233 10.910389 6.128385 7.046181 22 C 6.072624 9.873464 11.727302 7.017814 7.956916 23 C 6.756355 10.156453 11.333952 6.819899 8.000912 24 C 6.293369 9.272655 10.048651 5.668998 7.146943 25 C 4.977360 7.950274 9.091973 4.531240 6.123569 26 C 5.238768 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648048 3.586685 28 C 7.574845 4.073366 1.342717 4.033841 4.586430 29 C 7.798153 3.615651 2.348522 4.944302 5.058934 30 C 6.863503 2.344520 3.606829 4.793038 4.637329 31 C 5.543792 1.354142 4.062138 3.677473 3.626833 32 H 8.053018 6.876825 6.619324 4.733873 3.122419 33 H 6.741883 3.354777 4.852946 4.236801 2.134843 34 H 4.181189 4.770744 5.748196 0.973760 3.183630 35 H 2.831890 2.246961 6.200328 3.357538 4.126198 36 H 2.453792 7.148872 10.638362 6.086181 6.859409 37 H 4.418927 8.628417 11.412563 6.622080 7.290717 38 H 6.772907 10.727117 12.768304 8.038038 8.804855 39 H 7.120560 9.733222 9.916293 5.859260 7.478690 40 H 4.917202 7.348774 8.096192 3.682598 5.626355 41 H 6.584178 4.512205 2.586957 2.259942 3.711540 42 H 8.830678 4.506544 2.587024 5.986981 6.021174 43 H 7.284443 2.556015 4.507962 5.759128 5.368630 44 H 4.099399 2.295437 6.129114 3.358713 2.079731 45 H 3.528899 3.834574 6.740002 2.710516 2.046094 46 H 4.207817 4.674337 5.550702 2.576377 5.129766 47 H 3.481421 4.403167 6.597183 3.915382 5.940056 48 H 4.618348 3.532670 4.883506 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464712 6.428673 0.000000 9 N 9.207776 11.315634 7.629617 0.000000 10 C 1.319421 1.359553 5.750850 10.006830 0.000000 11 C 2.202126 1.319630 5.653481 11.360838 2.087867 12 C 2.432790 3.601824 3.346460 10.005924 3.472366 13 C 3.282606 4.360227 2.972073 10.022132 4.254809 14 C 4.611715 5.855510 2.478428 10.051283 5.708333 15 C 5.705194 6.848984 3.166101 10.353202 6.717507 16 C 4.736533 6.420758 1.301190 8.886270 5.995704 17 C 6.081381 8.065484 2.308009 7.753435 7.398749 18 C 5.284365 7.388160 1.381192 6.860738 6.590716 19 C 8.279916 10.440647 6.489054 1.157718 9.161363 20 C 5.670756 7.897849 2.466489 5.386493 6.901273 21 C 6.584493 8.831950 3.731378 4.830817 7.779364 22 C 7.306497 9.560844 4.876783 3.507953 8.398353 23 C 7.221340 9.439933 5.083079 2.596146 8.218915 24 C 6.397050 8.570026 4.250934 3.509538 7.389311 25 C 5.566200 7.756560 2.869543 4.833136 6.686037 26 C 3.978687 4.260551 4.437487 11.381272 4.575080 27 C 4.322956 4.305403 5.222549 11.599600 4.647586 28 C 5.389964 4.840272 6.571124 12.929730 5.466854 29 C 6.083119 5.309312 7.227446 13.990065 6.150524 30 C 5.843927 5.269012 6.685739 13.817505 6.095150 31 C 4.859052 4.763399 5.349148 12.575037 5.355974 32 H 2.099207 2.151594 6.380480 9.735667 1.080589 33 H 3.230347 2.149850 6.130042 12.292423 3.149119 34 H 3.184530 4.939152 1.996284 8.188131 4.300781 35 H 5.108036 6.107518 3.321351 10.945044 6.144379 36 H 6.957271 8.965105 3.350487 7.704955 8.263791 37 H 6.952146 9.151481 4.067917 5.637019 8.172962 38 H 8.139190 10.377366 5.836365 3.485727 9.203265 39 H 6.652210 8.716486 4.893916 3.488759 7.522157 40 H 5.146854 7.227914 2.520393 5.649502 6.236747 41 H 4.117549 4.374749 4.992362 10.825831 4.447747 42 H 7.020237 6.016812 8.302768 15.001203 6.959641 43 H 6.640602 5.952167 7.431853 14.707591 6.870602 44 H 3.261988 3.974659 4.036345 10.907605 4.128459 45 H 2.514255 4.194641 2.729278 9.137439 3.750337 46 H 5.575812 6.859398 2.970290 9.616397 6.573425 47 H 6.619098 7.851086 3.465972 10.531821 7.694372 48 H 6.029980 6.829786 4.171015 11.311892 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548381 1.560126 0.000000 15 C 5.825259 3.914307 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519247 1.506546 2.483372 17 C 7.214476 4.761990 4.812060 3.914128 4.678564 18 C 6.674038 4.354090 4.270816 3.670322 4.345711 19 C 10.400505 8.933173 8.942117 8.924770 9.257283 20 C 7.397381 5.332079 5.290030 4.937468 5.477217 21 C 8.384920 6.363237 6.525755 6.143770 6.767203 22 C 9.270138 7.443629 7.596301 7.343459 7.881425 23 C 9.271426 7.635728 7.632742 7.538686 7.920485 24 C 8.389185 6.804436 6.612793 6.601530 6.860781 25 C 7.406382 5.607234 5.355512 5.238504 5.550054 26 C 3.204738 2.505950 1.524018 2.531182 3.008093 27 C 3.581214 3.566356 2.536460 3.624468 3.678046 28 C 4.212662 4.696450 3.806789 4.770070 4.688067 29 C 4.522282 5.052050 4.347541 5.121791 5.142005 30 C 4.224755 4.366845 3.843046 4.414746 4.684282 31 C 3.570041 3.090481 2.553974 3.112021 3.646440 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531497 4.813190 5.838039 34 H 4.318452 2.635005 1.931291 2.521941 3.087164 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138213 5.719109 5.870136 4.950113 5.679517 37 H 8.620139 6.508256 6.806806 6.303675 7.044456 38 H 10.108602 8.302756 8.556051 8.275101 8.863071 39 H 8.644007 7.270304 6.963186 7.082453 7.203619 40 H 6.853507 5.127542 4.644041 4.613840 4.771954 41 H 3.884464 3.816378 2.738217 3.875898 3.821547 42 H 5.345790 6.096884 5.430437 6.173878 6.111705 43 H 4.883272 5.043548 4.687996 5.084984 5.401482 44 H 2.742172 1.091383 2.188267 2.814224 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991920 4.195690 2.767957 2.164036 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758072 2.486972 3.723077 1.400146 26 C 3.861144 6.236687 5.761376 10.327932 6.781750 27 C 4.888406 7.255707 6.591165 10.609835 7.425905 28 C 6.138535 8.540382 7.941088 11.958264 8.807421 29 C 6.574914 8.973692 8.563276 12.979132 9.578880 30 C 5.853506 8.176279 7.947072 12.757362 9.094503 31 C 4.505100 6.810737 6.585069 11.495751 7.753088 32 H 6.788917 8.019778 7.120553 8.983480 7.223182 33 H 5.690462 7.598462 7.197693 11.301040 8.072314 34 H 2.504684 4.260987 3.244876 7.134560 3.842407 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817789 2.736321 2.724473 4.588994 2.160332 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405574 40 H 3.774802 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879730 6.994635 42 H 7.640292 10.040522 9.641592 14.004920 10.652592 43 H 6.486262 8.714657 8.629119 13.629437 9.850482 44 H 3.346443 5.072555 4.942847 9.818252 6.063562 45 H 2.568048 3.920118 3.501866 8.053047 4.426049 46 H 2.756481 4.792954 4.176459 8.557165 5.071395 47 H 2.695911 4.495562 4.397024 9.427605 5.582292 48 H 3.437557 5.712118 5.400466 10.232190 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040642 9.090374 9.055530 7.963838 6.747995 27 C 8.745401 9.665196 9.434396 8.229442 7.135674 28 C 10.127240 11.051315 10.803430 9.580456 8.506769 29 C 10.857426 11.880527 11.761685 10.597287 9.443594 30 C 10.304821 11.424992 11.467212 10.398932 9.160055 31 C 8.941149 10.082203 10.179488 9.159743 7.891878 32 H 8.018127 8.471283 8.183269 7.399719 6.885490 33 H 9.083752 10.056187 10.119595 9.224196 8.159511 34 H 5.164901 6.049796 5.881157 4.765438 3.585583 35 H 6.797231 8.069103 8.395335 7.546510 6.170296 36 H 2.925419 4.245399 5.260434 5.277683 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335568 9.140750 8.776173 7.516133 6.523520 42 H 11.936921 12.950532 12.805816 11.622186 10.488545 43 H 11.010288 12.182484 12.310676 11.291789 10.020973 44 H 7.008327 8.169268 8.490660 7.734528 6.499931 45 H 5.359758 6.452234 6.740482 6.028848 4.845831 46 H 6.428543 7.414050 7.283378 6.127367 4.895884 47 H 6.782576 7.935648 8.076645 7.110034 5.797903 48 H 7.827483 8.928382 8.918393 7.807357 6.525334 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476038 6.264513 7.038959 7.092963 33 H 3.034788 3.512277 3.880231 3.869215 3.431275 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020846 4.968500 5.019572 4.063754 36 H 7.287582 8.329535 9.607634 10.007331 9.163346 37 H 8.326106 9.169411 10.532892 11.146674 10.470427 38 H 10.063556 10.683269 12.069439 12.867070 12.364921 39 H 8.202691 8.286504 9.589972 10.701468 10.643125 40 H 5.939792 6.211903 7.563694 8.552709 8.362267 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349247 3.698023 4.806162 5.522566 5.295054 47 H 4.008992 4.733383 5.660670 5.994462 5.439578 48 H 2.668672 3.179045 3.942080 4.286191 3.916999 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928643 4.897657 0.000000 35 H 2.794234 7.125438 4.732065 3.525413 0.000000 36 H 7.802127 8.839842 8.525054 5.301011 5.200431 37 H 9.088651 8.481707 9.249776 5.693079 6.803282 38 H 11.008785 9.237520 10.896749 7.073187 8.938340 39 H 9.476058 7.437568 9.508725 5.044918 8.090182 40 H 7.150032 6.496094 7.571644 2.796115 5.628843 41 H 3.371672 5.128918 4.093391 3.183356 4.515384 42 H 3.388311 7.799578 4.631029 6.936517 6.026702 43 H 2.134223 7.888156 3.953952 6.557565 4.531530 44 H 2.794354 5.163903 2.704166 3.625317 2.586074 45 H 4.097226 4.597397 3.802840 2.518762 3.093421 46 H 4.291463 7.307739 6.166822 2.638707 3.062679 47 H 4.444620 8.538647 6.761849 3.911813 2.516202 48 H 3.115898 7.775872 5.644761 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307188 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872407 10.181838 7.468403 5.552257 42 H 11.069564 12.229785 13.941316 11.687604 9.578410 43 H 9.649593 11.089923 13.089014 11.590445 9.267717 44 H 5.959313 7.005683 8.971317 8.263994 6.072756 45 H 4.826636 5.466971 7.273218 6.602167 4.538034 46 H 5.805932 6.864299 8.441841 6.355387 4.010023 47 H 5.389043 6.971810 8.869953 7.526405 5.130868 48 H 6.710901 8.106941 9.920521 8.073305 5.681900 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957378 4.500022 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526544 6.486295 6.131783 4.755637 4.373540 47 H 4.898590 6.915767 6.024324 4.920832 4.846718 48 H 3.518233 5.189461 4.628733 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457887385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000015 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3540. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1358 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1358 256. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000003655 -0.000001765 2 9 -0.000001056 -0.000001524 -0.000000385 3 9 0.000001595 0.000003774 0.000001256 4 8 0.000000612 0.000001045 0.000000265 5 7 -0.000002552 0.000001099 0.000001100 6 7 -0.000002642 0.000001730 0.000001486 7 7 -0.000003458 0.000002732 0.000002396 8 7 0.000000508 -0.000001320 -0.000000601 9 7 0.000001127 0.000001341 0.000000190 10 6 -0.000003023 0.000002746 0.000002471 11 6 -0.000003315 0.000001265 0.000001867 12 6 -0.000001583 -0.000000378 0.000000339 13 6 -0.000000126 0.000000147 0.000000071 14 6 0.000000894 -0.000001282 -0.000000879 15 6 0.000002408 -0.000000974 -0.000001148 16 6 0.000000581 -0.000002004 -0.000000995 17 6 0.000000109 -0.000003408 -0.000001571 18 6 0.000000527 -0.000001864 -0.000001187 19 6 0.000001268 0.000000556 0.000000165 20 6 0.000000542 -0.000001261 -0.000000708 21 6 0.000000002 -0.000001957 -0.000001082 22 6 0.000000129 -0.000001265 -0.000000695 23 6 0.000000778 0.000000131 -0.000000244 24 6 0.000001428 0.000000758 -0.000000185 25 6 0.000001200 0.000000129 -0.000000373 26 6 0.000000147 0.000000527 0.000000265 27 6 0.000000921 0.000001889 0.000000627 28 6 0.000000816 0.000002502 0.000000889 29 6 0.000000459 0.000001660 0.000000606 30 6 -0.000000200 0.000000273 0.000000199 31 6 -0.000000498 -0.000000110 0.000000035 32 1 -0.000003429 0.000003611 0.000002807 33 1 -0.000003022 0.000001161 0.000001492 34 1 0.000000583 0.000000741 0.000000098 35 1 0.000000197 -0.000002052 -0.000001101 36 1 -0.000000150 -0.000004178 -0.000001925 37 1 -0.000000633 -0.000002967 -0.000001208 38 1 -0.000000300 -0.000001830 -0.000000739 39 1 0.000002085 0.000001782 0.000000216 40 1 0.000001769 0.000000623 -0.000000258 41 1 0.000001228 0.000002626 0.000000850 42 1 0.000000514 0.000002084 0.000000863 43 1 -0.000000715 -0.000000395 0.000000062 44 1 -0.000002279 -0.000001068 0.000000169 45 1 -0.000001840 -0.000000720 0.000000269 46 1 0.000002904 -0.000000145 -0.000001008 47 1 0.000002911 -0.000001946 -0.000001848 48 1 0.000002604 -0.000000629 -0.000001148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004178 RMS 0.000001581 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 0.000000063 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 38 73 77 96 105 107 DE= 3.46D-11 DEPred=-5.55D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00056 0.00183 0.00255 0.00302 0.00452 Eigenvalues --- 0.00692 0.00778 0.01011 0.01333 0.01586 Eigenvalues --- 0.01606 0.01836 0.01883 0.02066 0.02105 Eigenvalues --- 0.02134 0.02151 0.02154 0.02181 0.02197 Eigenvalues --- 0.02207 0.02212 0.02223 0.02234 0.02237 Eigenvalues --- 0.02254 0.02269 0.02280 0.02325 0.02385 Eigenvalues --- 0.02492 0.02712 0.03175 0.03642 0.04572 Eigenvalues --- 0.04998 0.05214 0.05355 0.05540 0.05660 Eigenvalues --- 0.05870 0.06010 0.06404 0.06819 0.07673 Eigenvalues --- 0.08343 0.08364 0.08578 0.09688 0.12199 Eigenvalues --- 0.13722 0.15460 0.15668 0.15745 0.15908 Eigenvalues --- 0.15915 0.15967 0.15998 0.16005 0.16008 Eigenvalues --- 0.16022 0.16037 0.16063 0.17111 0.17645 Eigenvalues --- 0.18595 0.18977 0.19971 0.21196 0.22006 Eigenvalues --- 0.22296 0.22837 0.23108 0.23552 0.24049 Eigenvalues --- 0.24374 0.24562 0.24764 0.24824 0.24948 Eigenvalues --- 0.25150 0.25210 0.25949 0.26556 0.27254 Eigenvalues --- 0.27617 0.29629 0.30222 0.30464 0.31912 Eigenvalues --- 0.33077 0.33351 0.34190 0.34547 0.34576 Eigenvalues --- 0.34675 0.34810 0.34911 0.35182 0.35430 Eigenvalues --- 0.35496 0.35537 0.35547 0.35566 0.35575 Eigenvalues --- 0.35658 0.35963 0.36043 0.36292 0.36447 Eigenvalues --- 0.37760 0.38747 0.40835 0.42461 0.42683 Eigenvalues --- 0.43102 0.43578 0.45543 0.45821 0.46402 Eigenvalues --- 0.46492 0.46877 0.47312 0.47470 0.48010 Eigenvalues --- 0.48503 0.49210 0.49511 0.51196 0.52647 Eigenvalues --- 0.53215 0.53787 0.54195 0.56189 0.60311 Eigenvalues --- 0.63721 0.68603 1.28634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.51682496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.64005576D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56919 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00001 0.00001 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94822 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91395 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14298 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21344 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90477 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 0.00001 0.00001 1.93138 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92784 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A44 2.24644 -0.00000 0.00000 -0.00000 -0.00000 2.24643 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08148 A51 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12395 A78 2.07865 0.00000 0.00000 -0.00000 -0.00000 2.07864 A79 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12435 A80 2.08020 -0.00000 0.00000 0.00000 0.00000 2.08020 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05505 A83 2.14899 -0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00001 -0.00001 3.14267 D1 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00053 D2 3.12135 0.00000 0.00000 0.00001 0.00001 3.12135 D3 0.00730 -0.00000 0.00000 -0.00001 -0.00001 0.00729 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.21177 -0.00000 0.00000 0.00001 0.00001 1.21178 D6 -0.90989 0.00000 0.00000 0.00000 0.00000 -0.90989 D7 -3.00711 -0.00000 0.00000 0.00000 0.00000 -3.00710 D8 0.00688 0.00000 0.00000 -0.00001 -0.00001 0.00688 D9 3.08294 0.00000 0.00000 0.00001 0.00001 3.08295 D10 -0.00847 0.00000 0.00000 0.00001 0.00001 -0.00846 D11 3.14046 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.701634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962850 7.941695 6.658596 2 9 0 -2.021693 10.798211 2.891799 3 9 0 2.340153 9.548778 -0.065751 4 8 0 1.107813 8.410833 4.429557 5 7 0 1.137116 11.162286 5.060762 6 7 0 2.176259 10.890470 5.875247 7 7 0 2.718695 12.534365 4.423029 8 7 0 -0.480985 7.355484 6.489424 9 7 0 3.709285 4.232266 12.048038 10 6 0 3.097558 11.737496 5.457365 11 6 0 1.479932 12.138167 4.199614 12 6 0 -0.086308 10.389874 5.134537 13 6 0 -0.045560 9.171312 4.177171 14 6 0 -1.328625 8.303220 4.362003 15 6 0 -1.298268 7.074198 3.443599 16 6 0 -1.460434 7.856820 5.794846 17 6 0 -2.194780 7.253678 8.031970 18 6 0 -0.875195 7.013562 7.768243 19 6 0 2.936654 4.705210 11.327151 20 6 0 0.108117 6.427748 8.697554 21 6 0 -0.141840 6.380029 10.075034 22 6 0 0.780155 5.813360 10.940755 23 6 0 1.975503 5.291927 10.432151 24 6 0 2.241514 5.342580 9.059777 25 6 0 1.310107 5.908322 8.201744 26 6 0 0.055305 9.666607 2.739415 27 6 0 1.169656 9.361785 1.958928 28 6 0 1.256983 9.855277 0.666156 29 6 0 0.273901 10.652390 0.102191 30 6 0 -0.842620 10.962899 0.872036 31 6 0 -0.929580 10.468177 2.162367 32 1 0 4.074016 11.786792 5.917553 33 1 0 0.802355 12.521230 3.448696 34 1 0 0.991321 7.991022 5.300416 35 1 0 -2.195736 8.921196 4.114644 36 1 0 -2.751477 7.047873 8.934010 37 1 0 -1.055062 6.804062 10.478686 38 1 0 0.586018 5.779455 12.006735 39 1 0 3.170443 4.937931 8.674150 40 1 0 1.505475 5.945538 7.136339 41 1 0 1.963387 8.748368 2.365245 42 1 0 0.385656 11.017536 -0.911557 43 1 0 -1.644761 11.582277 0.488389 44 1 0 -0.932481 11.037350 4.898146 45 1 0 -0.174688 10.048381 6.167509 46 1 0 -0.407933 6.477754 3.652743 47 1 0 -2.183961 6.456641 3.607615 48 1 0 -1.277898 7.380577 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820189 0.000000 3 F 8.713289 5.416077 0.000000 4 O 4.664655 4.225882 4.798059 0.000000 5 N 5.452981 3.849029 5.507435 2.823079 0.000000 6 N 5.976567 5.150949 6.092821 3.062711 1.347994 7 N 7.640048 5.275431 5.404274 4.427019 2.188766 8 N 2.555762 5.212395 7.465901 2.807328 4.376193 9 N 9.344696 12.640905 13.299764 9.070245 10.171689 10 C 7.251180 5.802683 5.989071 4.010258 2.081225 11 C 6.587510 3.970799 5.063424 3.752915 1.345899 12 C 4.073185 2.990373 5.799841 2.416511 1.448733 13 C 4.022439 2.864278 4.882263 1.404384 2.478594 14 C 2.841784 2.977721 5.883566 2.439748 3.839583 15 C 3.722847 3.833550 5.628250 2.923684 5.025811 16 C 1.735086 4.170668 7.187057 2.960885 4.267581 17 C 1.717397 6.246201 9.560658 5.022301 5.933533 18 C 2.539892 6.278354 8.839528 4.126925 5.347126 19 C 8.189896 11.526710 12.394119 8.040716 9.176045 20 C 3.985000 7.572571 9.566521 4.811218 6.058130 21 C 4.697760 8.640200 10.910398 6.128394 7.046179 22 C 6.072626 9.873439 11.727324 7.017830 7.956931 23 C 6.756354 10.156459 11.334006 6.819941 8.000989 24 C 6.293367 9.272691 10.048736 5.669073 7.147082 25 C 4.977357 7.950310 9.092051 4.531323 6.123711 26 C 5.238756 2.370163 3.619858 2.354000 2.965809 27 C 6.417254 3.621916 2.346136 2.648045 3.586675 28 C 7.574836 4.073368 1.342716 4.033839 4.586415 29 C 7.798133 3.615650 2.348524 4.944298 5.058909 30 C 6.863478 2.344521 3.606830 4.793035 4.637298 31 C 5.543769 1.354143 4.062138 3.677470 3.626804 32 H 8.053037 6.876784 6.619284 4.733877 3.122416 33 H 6.741838 3.354725 4.853002 4.236833 2.134842 34 H 4.181214 4.770744 5.748192 0.973760 3.183647 35 H 2.831886 2.246960 6.200311 3.357540 4.126200 36 H 2.453794 7.148842 10.638370 6.086204 6.859416 37 H 4.418931 8.628353 11.412542 6.622062 7.290656 38 H 6.772912 10.727075 12.768309 8.038038 8.804835 39 H 7.120557 9.733280 9.916409 5.859357 7.478876 40 H 4.917196 7.348842 8.096303 3.682728 5.626559 41 H 6.584178 4.512203 2.586958 2.259937 3.711541 42 H 8.830658 4.506545 2.587024 5.986978 6.021149 43 H 7.284412 2.556015 4.507963 5.759125 5.368596 44 H 4.099349 2.295431 6.129132 3.358716 2.079732 45 H 3.528901 3.834573 6.739997 2.710508 2.046094 46 H 4.207836 4.674356 5.550708 2.576377 5.129769 47 H 3.481457 4.403176 6.597161 3.915384 5.940058 48 H 4.618368 3.532694 4.883475 3.300168 5.219015 6 7 8 9 10 6 N 0.000000 7 N 2.259549 0.000000 8 N 4.464782 6.428743 0.000000 9 N 9.207888 11.315780 7.629617 0.000000 10 C 1.319421 1.359554 5.750926 10.006981 0.000000 11 C 2.202127 1.319629 5.653537 11.360944 2.087867 12 C 2.432788 3.601822 3.346492 10.005956 3.472364 13 C 3.282597 4.360237 2.972093 10.022155 4.254808 14 C 4.611722 5.855519 2.478430 10.051285 5.708342 15 C 5.705189 6.848992 3.166089 10.353190 6.717506 16 C 4.736563 6.420781 1.301191 8.886271 5.995735 17 C 6.081421 8.065503 2.308009 7.753433 7.398787 18 C 5.284432 7.388218 1.381192 6.860738 6.590788 19 C 8.280030 10.440789 6.489054 1.157719 9.161513 20 C 5.670847 7.897939 2.466490 5.386492 6.901377 21 C 6.584517 8.831968 3.731372 4.830818 7.779397 22 C 7.306539 9.560888 4.876779 3.507954 8.398411 23 C 7.221451 9.440063 5.083079 2.596146 8.219055 24 C 6.397231 8.570233 4.250940 3.509538 7.389528 25 C 5.566382 7.756755 2.869553 4.833135 6.686245 26 C 3.978659 4.260544 4.437506 11.381305 4.575056 27 C 4.322926 4.305413 5.222572 11.599648 4.647567 28 C 5.389928 4.840269 6.571145 12.929783 5.466823 29 C 6.083078 5.309284 7.227461 13.990109 6.150479 30 C 5.843886 5.268968 6.685751 13.817536 6.095101 31 C 4.859017 4.763364 5.349160 12.575061 5.355934 32 H 2.099206 2.151595 6.380561 9.735848 1.080589 33 H 3.230347 2.149850 6.130083 12.292512 3.149119 34 H 3.184542 4.939190 1.996329 8.188161 4.300807 35 H 5.108043 6.107514 3.321356 10.945049 6.144381 36 H 6.957309 8.965116 3.350487 7.704950 8.263827 37 H 6.952109 9.151426 4.067904 5.637021 8.172924 38 H 8.139194 10.377365 5.836359 3.485728 9.203278 39 H 6.652442 8.716760 4.893926 3.488759 7.522440 40 H 5.147101 7.228180 2.520411 5.649502 6.237023 41 H 4.117528 4.374784 4.992387 10.825886 4.447745 42 H 7.020193 6.016780 8.302783 15.001250 6.959592 43 H 6.640559 5.952109 7.431862 14.707616 6.870546 44 H 3.261988 3.974654 4.036354 10.907618 4.128456 45 H 2.514256 4.194638 2.729312 9.137455 3.750335 46 H 5.575809 6.859423 2.970270 9.616377 6.573433 47 H 6.619103 7.851093 3.465959 10.531807 7.694378 48 H 6.029955 6.829775 4.171004 11.311878 6.892271 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336144 1.550195 0.000000 14 C 4.756173 2.548388 1.560129 0.000000 15 C 5.825268 3.914311 2.550548 1.534563 0.000000 16 C 5.433273 2.956449 2.519252 1.506547 2.483376 17 C 7.214478 4.761984 4.812062 3.914130 4.678578 18 C 6.674078 4.354105 4.270829 3.670325 4.345711 19 C 10.400610 8.933206 8.942141 8.924773 9.257271 20 C 7.397447 5.332104 5.290049 4.937471 5.477212 21 C 8.384918 6.363210 6.525743 6.143765 6.767210 22 C 9.270159 7.443615 7.596296 7.343455 7.881428 23 C 9.271522 7.635760 7.632765 7.538689 7.920474 24 C 8.389350 6.804515 6.612846 6.601542 6.860758 25 C 7.406542 5.607321 5.355570 5.238517 5.550030 26 C 3.204740 2.505949 1.524018 2.531181 3.008092 27 C 3.581235 3.566358 2.536461 3.624464 3.678037 28 C 4.212674 4.696452 3.806790 4.770067 4.688060 29 C 4.522270 5.052047 4.347541 5.121786 5.142002 30 C 4.224723 4.366839 3.843046 4.414744 4.684287 31 C 3.570013 3.090475 2.553974 3.112021 3.646448 32 H 3.131142 4.457891 5.180788 6.613889 7.562435 33 H 1.081539 2.859102 3.531513 4.813191 5.838048 34 H 4.318486 2.635013 1.931291 2.521950 3.087159 35 H 4.885352 2.765300 2.165578 1.093143 2.160359 36 H 8.138207 5.719098 5.870136 4.950116 5.679535 37 H 8.620071 6.508184 6.806766 6.303660 7.044471 38 H 10.108583 8.302716 8.556031 8.275094 8.863080 39 H 8.644229 7.270417 6.963261 7.082470 7.203587 40 H 6.853733 5.127680 4.644136 4.613862 4.771915 41 H 3.884505 3.816382 2.738215 3.875892 3.821529 42 H 5.345776 6.096882 5.430436 6.173873 6.111702 43 H 4.883227 5.043540 4.687996 5.084982 5.401491 44 H 2.742168 1.091382 2.188272 2.814222 4.237462 45 H 3.313244 1.091539 2.178846 2.763514 4.186631 46 H 5.991943 4.195693 2.767959 2.164035 1.091871 47 H 6.786333 4.711896 3.502370 2.170382 1.092122 48 H 5.787549 4.240164 2.810754 2.172932 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430590 0.000000 18 C 2.224384 1.366935 0.000000 19 C 7.737793 6.609428 5.703027 0.000000 20 C 3.595597 2.535449 1.474348 4.228775 0.000000 21 C 4.715890 3.025217 2.502091 3.721552 1.400789 22 C 5.972969 4.402930 3.774322 2.455156 2.420963 23 C 6.315769 5.196210 4.264612 1.438428 2.790349 24 C 5.539458 4.938561 3.764853 2.455697 2.420780 25 C 4.155202 3.758064 2.486972 3.723077 1.400147 26 C 3.861146 6.236685 5.761387 10.327964 6.781770 27 C 4.888411 7.255714 6.591184 10.609882 7.425936 28 C 6.138538 8.540386 7.941106 11.958315 8.807451 29 C 6.574911 8.973685 8.563285 12.979174 9.578902 30 C 5.853501 8.176265 7.947075 12.757391 9.094516 31 C 4.505096 6.810724 6.585071 11.495774 7.753099 32 H 6.788953 8.019831 7.120637 8.983660 7.223303 33 H 5.690462 7.598442 7.197713 11.301127 8.072360 34 H 2.504710 4.261021 3.244916 7.134593 3.842449 35 H 2.120529 4.257471 4.328011 9.804908 5.703340 36 H 3.489346 1.079789 2.209213 6.600760 2.935600 37 H 4.817778 2.736336 2.724472 4.588995 2.160331 38 H 6.862287 5.070003 4.650052 2.672326 3.405783 39 H 6.185089 5.878834 4.636388 2.673430 3.405574 40 H 3.774814 4.025577 2.684692 4.598869 2.150006 41 H 4.927430 7.185834 6.345036 9.879784 6.994671 42 H 7.640289 10.040515 9.641601 14.004964 10.652614 43 H 6.486254 8.714637 8.629117 13.629460 9.850489 44 H 3.346428 5.072516 4.942834 9.818265 6.063561 45 H 2.568066 3.920121 3.501884 8.053064 4.426070 46 H 2.756481 4.792964 4.176454 8.557145 5.071383 47 H 2.695918 4.495587 4.397028 9.427590 5.582288 48 H 3.437559 5.712131 5.400465 10.232175 6.522799 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399796 0.000000 24 C 2.790596 2.428021 1.398834 0.000000 25 C 2.416583 2.791424 2.407780 1.387012 0.000000 26 C 8.040632 9.090374 9.055560 7.963899 6.748057 27 C 8.745403 9.665209 9.434439 8.229517 7.135748 28 C 10.127243 11.051328 10.803476 9.580532 8.506843 29 C 10.857418 11.880530 11.761722 10.597355 9.443658 30 C 10.304803 11.424984 11.467238 10.398988 9.160110 31 C 8.941129 10.082193 10.179509 9.159795 7.891930 32 H 8.018178 8.471361 8.183436 7.399966 6.885719 33 H 9.083733 10.056190 10.119671 9.224338 8.159647 34 H 5.164913 6.049812 5.881193 4.765503 3.585661 35 H 6.797225 8.069100 8.395339 7.546523 6.170311 36 H 2.925432 4.245406 5.260429 5.277669 4.281501 37 H 1.084764 2.136122 3.387188 3.875132 3.403063 38 H 2.149869 1.084044 2.155845 3.408239 3.875418 39 H 3.874705 3.408423 2.154938 1.084139 2.150738 40 H 3.396816 3.875196 3.392714 2.145909 1.083809 41 H 8.335577 9.140770 8.776223 7.516215 6.523600 42 H 11.936913 12.950536 12.805855 11.622255 10.488610 43 H 11.010264 12.182470 12.310695 11.291839 10.021021 44 H 7.008275 8.169230 8.490670 7.734586 6.499992 45 H 5.359724 6.452210 6.740501 6.028914 4.845908 46 H 6.428545 7.414048 7.283360 6.127333 4.895849 47 H 6.782598 7.935663 8.076632 7.109995 5.797861 48 H 7.827485 8.928381 8.918380 7.807336 6.525313 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403754 1.386513 0.000000 29 C 2.823917 2.432182 1.385604 0.000000 30 C 2.444125 2.791801 2.382760 1.391293 0.000000 31 C 1.394811 2.381655 2.719440 2.393038 1.384654 32 H 5.544888 5.476010 6.264471 7.038905 7.092909 33 H 3.034804 3.512322 3.880273 3.869228 3.431256 34 H 3.200381 3.616123 5.002239 5.883802 5.639676 35 H 2.741182 4.020832 4.968486 5.019554 4.063740 36 H 7.287578 8.329540 9.607637 10.007322 9.163329 37 H 8.326067 9.169384 10.532864 11.146633 10.470377 38 H 10.063539 10.683265 12.069435 12.867055 12.364895 39 H 8.202776 8.286607 9.590078 10.701565 10.643209 40 H 5.939889 6.212013 7.563800 8.552805 8.362353 41 H 2.150335 1.082305 2.147361 3.406036 3.873951 42 H 3.906884 3.405267 2.144583 1.083284 2.166299 43 H 3.409859 3.874791 3.381457 2.166818 1.083626 44 H 2.741310 3.983153 4.909256 4.960317 4.027802 45 H 3.456946 4.471111 5.687869 6.111804 5.415211 46 H 3.349259 3.698031 4.806174 5.522581 5.295074 47 H 4.008986 4.733369 5.660655 5.994447 5.439573 48 H 2.668662 3.179018 3.942058 4.286181 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393445 0.000000 33 H 2.978131 4.163943 0.000000 34 H 4.435483 4.928665 4.897690 0.000000 35 H 2.794224 7.125441 4.732049 3.525423 0.000000 36 H 7.802111 8.839893 8.525024 5.301044 5.200430 37 H 9.088600 8.481685 9.249691 5.693069 6.803266 38 H 11.008757 9.237552 10.896714 7.073190 8.938333 39 H 9.476135 7.437887 9.508924 5.044999 8.090202 40 H 7.150115 6.496390 7.571843 2.796242 5.628867 41 H 3.371671 5.128905 4.093452 3.183349 4.515370 42 H 3.388311 7.799519 4.631040 6.936514 6.026684 43 H 2.134222 7.888096 3.953912 6.557564 4.531518 44 H 2.794361 5.163901 2.704157 3.625321 2.586078 45 H 4.097225 4.597395 3.802833 2.518761 3.093451 46 H 4.291481 7.307744 6.166850 2.638697 3.062678 47 H 4.444619 8.538654 6.761848 3.911818 2.516197 48 H 3.115907 7.775844 5.644762 3.736510 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307226 0.000000 38 H 4.710562 2.465339 0.000000 39 H 6.291940 4.959202 4.300411 0.000000 40 H 4.750621 4.297057 4.959208 2.480373 0.000000 41 H 8.262584 8.872389 10.181842 7.468513 5.552375 42 H 11.069553 12.229745 13.941302 11.687703 9.578506 43 H 9.649568 11.089866 13.088981 11.590522 9.267796 44 H 5.959268 7.005582 8.971251 8.264085 6.072865 45 H 4.826636 5.466893 7.273168 6.602261 4.538161 46 H 5.805947 6.864311 8.441845 6.355341 4.009966 47 H 5.389074 6.971853 8.869983 7.526347 5.130795 48 H 6.710918 8.106949 9.920525 8.073277 5.681869 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476727 5.957393 4.500027 0.000000 45 H 4.551770 7.167037 6.063526 1.778649 0.000000 46 H 3.526542 6.486311 6.131805 4.755639 4.373538 47 H 4.898570 6.915751 6.024322 4.920831 4.846735 48 H 3.518194 5.189452 4.628748 4.444702 4.750112 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775671 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363035 0.0722626 0.0650259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9425813089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000020 0.000016 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2964 890. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2413 613. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000442 -0.000003153 -0.000001274 2 9 -0.000001078 -0.000001409 -0.000000709 3 9 0.000002169 0.000003723 0.000000733 4 8 0.000000436 -0.000000221 0.000001919 5 7 -0.000004576 0.000002318 0.000001300 6 7 -0.000001299 0.000001906 0.000001001 7 7 -0.000002125 0.000001933 0.000003191 8 7 0.000001460 0.000000402 -0.000001826 9 7 0.000000079 0.000001565 -0.000000656 10 6 -0.000002689 0.000003787 0.000002331 11 6 -0.000003591 -0.000000183 0.000002555 12 6 -0.000001553 -0.000002871 -0.000000194 13 6 -0.000002133 0.000002225 -0.000000385 14 6 0.000002248 -0.000001283 -0.000000370 15 6 0.000002862 -0.000001058 -0.000000634 16 6 0.000001015 -0.000003467 -0.000000678 17 6 -0.000000671 -0.000003429 -0.000001741 18 6 0.000000298 -0.000001850 -0.000001828 19 6 0.000002674 0.000000472 0.000001191 20 6 0.000001037 -0.000001278 -0.000000517 21 6 0.000000286 -0.000002342 -0.000001613 22 6 0.000001050 -0.000001609 -0.000001489 23 6 -0.000000178 0.000000225 -0.000000426 24 6 0.000000974 0.000000923 0.000000576 25 6 0.000001069 0.000000437 -0.000000037 26 6 0.000000585 0.000000240 0.000000040 27 6 0.000001439 0.000001614 0.000000243 28 6 -0.000000965 0.000002704 0.000002290 29 6 0.000001429 0.000001693 -0.000000006 30 6 -0.000000089 0.000000048 0.000000204 31 6 -0.000001122 0.000000002 0.000000435 32 1 -0.000003598 0.000003806 0.000002697 33 1 -0.000003173 0.000001546 0.000001167 34 1 0.000000413 0.000000838 -0.000000160 35 1 0.000000047 -0.000001640 -0.000001061 36 1 -0.000000166 -0.000004166 -0.000001994 37 1 -0.000000921 -0.000002881 -0.000001134 38 1 -0.000000311 -0.000001903 -0.000000843 39 1 0.000002004 0.000001821 0.000000275 40 1 0.000001681 0.000000719 -0.000000478 41 1 0.000001178 0.000002854 0.000000649 42 1 0.000000349 0.000002066 0.000001040 43 1 -0.000000807 -0.000000334 -0.000000055 44 1 -0.000002247 -0.000000937 -0.000000287 45 1 -0.000001818 -0.000000838 0.000000831 46 1 0.000002624 -0.000000020 -0.000001214 47 1 0.000002629 -0.000002213 -0.000001801 48 1 0.000002633 -0.000000783 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004576 RMS 0.000001734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002263 RMS 0.000000490 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 1.66D-10 DEPred=-2.70D-11 R=-6.14D+00 Trust test=-6.14D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00122 0.00295 0.00348 0.00468 0.00520 Eigenvalues --- 0.00668 0.00767 0.01041 0.01353 0.01609 Eigenvalues --- 0.01743 0.01846 0.01958 0.02090 0.02106 Eigenvalues --- 0.02148 0.02152 0.02182 0.02195 0.02205 Eigenvalues --- 0.02211 0.02218 0.02233 0.02236 0.02254 Eigenvalues --- 0.02267 0.02282 0.02300 0.02362 0.02413 Eigenvalues --- 0.02507 0.03223 0.03556 0.04508 0.04787 Eigenvalues --- 0.05069 0.05148 0.05481 0.05484 0.05659 Eigenvalues --- 0.05843 0.06023 0.06685 0.06890 0.07211 Eigenvalues --- 0.07850 0.08602 0.09007 0.09451 0.12378 Eigenvalues --- 0.12883 0.15473 0.15640 0.15738 0.15912 Eigenvalues --- 0.15967 0.15972 0.15996 0.16003 0.16009 Eigenvalues --- 0.16022 0.16039 0.16100 0.16912 0.17746 Eigenvalues --- 0.18757 0.19523 0.20317 0.21897 0.22016 Eigenvalues --- 0.22728 0.22904 0.23258 0.23857 0.24161 Eigenvalues --- 0.24464 0.24579 0.24836 0.24959 0.25090 Eigenvalues --- 0.25205 0.25333 0.25959 0.26561 0.27167 Eigenvalues --- 0.28861 0.29239 0.30163 0.30525 0.31466 Eigenvalues --- 0.33051 0.33623 0.34290 0.34465 0.34573 Eigenvalues --- 0.34636 0.34675 0.34946 0.35282 0.35372 Eigenvalues --- 0.35475 0.35505 0.35531 0.35547 0.35585 Eigenvalues --- 0.35684 0.35957 0.36073 0.36311 0.36460 Eigenvalues --- 0.37983 0.38656 0.41790 0.42524 0.42825 Eigenvalues --- 0.43154 0.44064 0.45641 0.45839 0.46275 Eigenvalues --- 0.46819 0.46938 0.47410 0.47742 0.47993 Eigenvalues --- 0.48697 0.49137 0.50112 0.51308 0.51945 Eigenvalues --- 0.53094 0.53710 0.54330 0.56070 0.59947 Eigenvalues --- 0.64105 0.68073 1.29260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.71701152D-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= 1.22459675D-03 Quartic linear search produced a step of -0.87952. Iteration 1 RMS(Cart)= 0.00005236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56919 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00001 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94822 -0.00000 -0.00000 -0.00000 -0.00001 2.94821 R22 2.87998 0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.738045D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941681 6.658596 2 9 0 -2.021701 10.798218 2.891781 3 9 0 2.340160 9.548768 -0.065739 4 8 0 1.107782 8.410814 4.429558 5 7 0 1.137118 11.162258 5.060787 6 7 0 2.176241 10.890424 5.875295 7 7 0 2.718754 12.534276 4.423061 8 7 0 -0.480995 7.355506 6.489419 9 7 0 3.709327 4.232326 12.048016 10 6 0 3.097573 11.737417 5.457418 11 6 0 1.479982 12.138111 4.199629 12 6 0 -0.086321 10.389866 5.134536 13 6 0 -0.045581 9.171310 4.177168 14 6 0 -1.328651 8.303230 4.362002 15 6 0 -1.298314 7.074208 3.443597 16 6 0 -1.460454 7.856825 5.794843 17 6 0 -2.194789 7.253667 8.031965 18 6 0 -0.875201 7.013571 7.768236 19 6 0 2.936692 4.705266 11.327132 20 6 0 0.108123 6.427770 8.697543 21 6 0 -0.141858 6.379987 10.075017 22 6 0 0.780148 5.813330 10.940734 23 6 0 1.975529 5.291971 10.432134 24 6 0 2.241562 5.342688 9.059768 25 6 0 1.310146 5.908418 8.201738 26 6 0 0.055294 9.666602 2.739412 27 6 0 1.169648 9.361775 1.958932 28 6 0 1.256986 9.855270 0.666163 29 6 0 0.273914 10.652391 0.102191 30 6 0 -0.842611 10.962902 0.872028 31 6 0 -0.929584 10.468179 2.162359 32 1 0 4.074023 11.786695 5.917625 33 1 0 0.802434 12.521186 3.448690 34 1 0 0.991280 7.991010 5.300420 35 1 0 -2.195759 8.921215 4.114651 36 1 0 -2.751483 7.047854 8.934005 37 1 0 -1.055108 6.803960 10.478668 38 1 0 0.585992 5.779376 12.006709 39 1 0 3.170517 4.938096 8.674144 40 1 0 1.505532 5.945682 7.136338 41 1 0 1.963375 8.748355 2.365253 42 1 0 0.385678 11.017538 -0.911555 43 1 0 -1.644746 11.582285 0.488377 44 1 0 -0.932476 11.037360 4.898128 45 1 0 -0.174725 10.048376 6.167507 46 1 0 -0.407981 6.477758 3.652729 47 1 0 -2.184010 6.456656 3.607622 48 1 0 -1.277953 7.380586 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820217 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664642 4.225886 4.798061 0.000000 5 N 5.452981 3.849058 5.507442 2.823075 0.000000 6 N 5.976545 5.150978 6.092847 3.062715 1.347996 7 N 7.640051 5.275474 5.404250 4.426987 2.188767 8 N 2.555761 5.212392 7.465883 2.807297 4.376144 9 N 9.344697 12.640896 13.299707 9.070209 10.171607 10 C 7.251165 5.802720 5.989084 4.010244 2.081228 11 C 6.587524 3.970839 5.063394 3.752885 1.345897 12 C 4.073192 2.990384 5.799837 2.416510 1.448734 13 C 4.022442 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883573 2.439742 3.839578 15 C 3.722831 3.833541 5.628266 2.923684 5.025812 16 C 1.735085 4.170678 7.187055 2.960868 4.267564 17 C 1.717396 6.246221 9.560651 5.022280 5.933514 18 C 2.539891 6.278361 8.839509 4.126897 5.347084 19 C 8.189897 11.526702 12.394065 8.040679 9.175962 20 C 3.985000 7.572571 9.566490 4.811183 6.058069 21 C 4.697757 8.640222 10.910385 6.128382 7.046162 22 C 6.072624 9.873454 11.727300 7.017812 7.956899 23 C 6.756354 10.156452 11.333958 6.819904 8.000911 24 C 6.293369 9.272662 10.048666 5.669012 7.146960 25 C 4.977359 7.950282 9.091988 4.531256 6.123589 26 C 5.238765 2.370164 3.619858 2.354002 2.965824 27 C 6.417258 3.621917 2.346136 2.648046 3.586684 28 C 7.574843 4.073366 1.342717 4.033839 4.586426 29 C 7.798151 3.615651 2.348522 4.944301 5.058929 30 C 6.863500 2.344520 3.606829 4.793037 4.637324 31 C 5.543788 1.354142 4.062138 3.677472 3.626829 32 H 8.053012 6.876821 6.619308 4.733868 3.122420 33 H 6.741873 3.354773 4.852945 4.236802 2.134843 34 H 4.181192 4.770745 5.748195 0.973760 3.183631 35 H 2.831889 2.246964 6.200326 3.357537 4.126199 36 H 2.453792 7.148865 10.638364 6.086183 6.859399 37 H 4.418927 8.628398 11.412552 6.622070 7.290683 38 H 6.772908 10.727103 12.768297 8.038031 8.804828 39 H 7.120560 9.733235 9.916317 5.859279 7.478720 40 H 4.917200 7.348791 8.096217 3.682626 5.626394 41 H 6.584177 4.512206 2.586957 2.259940 3.711540 42 H 8.830676 4.506544 2.587024 5.986980 6.021168 43 H 7.284439 2.556014 4.507962 5.759127 5.368624 44 H 4.099386 2.295436 6.129113 3.358713 2.079731 45 H 3.528891 3.834574 6.740001 2.710516 2.046093 46 H 4.207821 4.674345 5.550711 2.576375 5.129766 47 H 3.481431 4.403172 6.597185 3.915381 5.940056 48 H 4.618355 3.532680 4.883504 3.300179 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464717 6.428677 0.000000 9 N 9.207774 11.315633 7.629617 0.000000 10 C 1.319421 1.359553 5.750854 10.006828 0.000000 11 C 2.202126 1.319630 5.653484 11.360836 2.087868 12 C 2.432790 3.601824 3.346463 10.005920 3.472366 13 C 3.282604 4.360224 2.972076 10.022133 4.254806 14 C 4.611713 5.855507 2.478428 10.051283 5.708331 15 C 5.705190 6.848980 3.166097 10.353202 6.717501 16 C 4.736533 6.420756 1.301190 8.886270 5.995704 17 C 6.081376 8.065477 2.308009 7.753435 7.398744 18 C 5.284364 7.388158 1.381191 6.860739 6.590715 19 C 8.279915 10.440646 6.489054 1.157718 9.161363 20 C 5.670756 7.897849 2.466489 5.386493 6.901274 21 C 6.584473 8.831929 3.731375 4.830818 7.779344 22 C 7.306478 9.560825 4.876781 3.507953 8.398334 23 C 7.221339 9.439933 5.083079 2.596146 8.218915 24 C 6.397070 8.570047 4.250935 3.509539 7.389333 25 C 5.566223 7.756582 2.869545 4.833136 6.686061 26 C 3.978683 4.260546 4.437490 11.381275 4.575074 27 C 4.322950 4.305395 5.222553 11.599605 4.647578 28 C 5.389957 4.840261 6.571127 12.929736 5.466843 29 C 6.083111 5.309299 7.227449 13.990069 6.150512 30 C 5.843920 5.269001 6.685742 13.817507 6.095140 31 C 4.859047 4.763392 5.349151 12.575038 5.355967 32 H 2.099207 2.151594 6.380484 9.735665 1.080589 33 H 3.230348 2.149850 6.130046 12.292422 3.149119 34 H 3.184528 4.939149 1.996291 8.188134 4.300778 35 H 5.108036 6.107517 3.321352 10.945044 6.144379 36 H 6.957264 8.965095 3.350487 7.704955 8.263784 37 H 6.952111 9.151445 4.067913 5.637020 8.172926 38 H 8.139161 10.377334 5.836363 3.485727 9.203233 39 H 6.652244 8.716522 4.893918 3.488759 7.522195 40 H 5.146897 7.227956 2.520397 5.649503 6.236791 41 H 4.117543 4.374742 4.992366 10.825838 4.447739 42 H 7.020228 6.016798 8.302772 15.001207 6.959628 43 H 6.640595 5.952156 7.431856 14.707592 6.870592 44 H 3.261989 3.974661 4.036346 10.907599 4.128461 45 H 2.514255 4.194641 2.729281 9.137433 3.750337 46 H 5.575807 6.859395 2.970283 9.616394 6.573419 47 H 6.619096 7.851083 3.465970 10.531824 7.694369 48 H 6.029973 6.829779 4.171011 11.311889 6.892285 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548381 1.560126 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956441 2.519248 1.506547 2.483372 17 C 7.214467 4.761982 4.812059 3.914128 4.678567 18 C 6.674036 4.354087 4.270817 3.670322 4.345711 19 C 10.400504 8.933170 8.942119 8.924770 9.257282 20 C 7.397380 5.332076 5.290031 4.937468 5.477216 21 C 8.384900 6.363219 6.525747 6.143767 6.767205 22 C 9.270120 7.443614 7.596294 7.343456 7.881426 23 C 9.271425 7.635725 7.632743 7.538686 7.920484 24 C 8.389203 6.804446 6.612802 6.601532 6.860777 25 C 7.406403 5.607247 5.355523 5.238506 5.550048 26 C 3.204736 2.505950 1.524018 2.531182 3.008095 27 C 3.581211 3.566356 2.536460 3.624468 3.678047 28 C 4.212656 4.696448 3.806788 4.770071 4.688070 29 C 4.522274 5.052048 4.347541 5.121793 5.142012 30 C 4.224747 4.366843 3.843046 4.414749 4.684290 31 C 3.570036 3.090480 2.553975 3.112023 3.646446 32 H 3.131143 4.457894 5.180789 6.613878 7.562430 33 H 1.081539 2.859106 3.531498 4.813192 5.838042 34 H 4.318452 2.635005 1.931291 2.521941 3.087159 35 H 4.885358 2.765291 2.165576 1.093144 2.160361 36 H 8.138202 5.719099 5.870134 4.950114 5.679522 37 H 8.620104 6.508227 6.806791 6.303669 7.044460 38 H 10.108573 8.302733 8.556040 8.275097 8.863074 39 H 8.644039 7.270324 6.963202 7.082457 7.203613 40 H 6.853546 5.127570 4.644062 4.613845 4.771945 41 H 3.884462 3.816378 2.738217 3.875897 3.821545 42 H 5.345781 6.096882 5.430436 6.173880 6.111712 43 H 4.883264 5.043546 4.687996 5.084987 5.401491 44 H 2.742173 1.091383 2.188267 2.814223 4.237461 45 H 3.313246 1.091540 2.178847 2.763499 4.186623 46 H 5.991920 4.195689 2.767958 2.164035 1.091870 47 H 6.786327 4.711890 3.502371 2.170383 1.092123 48 H 5.787551 4.240166 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025212 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539453 4.938566 3.764853 2.455698 2.420779 25 C 4.155196 3.758070 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761376 10.327935 6.781751 27 C 4.888408 7.255707 6.591167 10.609839 7.425908 28 C 6.138536 8.540382 7.941090 11.958270 8.807424 29 C 6.574915 8.973691 8.563278 12.979136 9.578883 30 C 5.853507 8.176276 7.947072 12.757364 9.094504 31 C 4.505101 6.810734 6.585069 11.495752 7.753088 32 H 6.788916 8.019774 7.120554 8.983480 7.223184 33 H 5.690462 7.598454 7.197691 11.301040 8.072314 34 H 2.504687 4.260991 3.244881 7.134564 3.842413 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817785 2.736324 2.724472 4.588994 2.160331 38 H 6.862289 5.069997 4.650051 2.672326 3.405782 39 H 6.185082 5.878841 4.636388 2.673430 3.405573 40 H 3.774804 4.025587 2.684692 4.598870 2.150006 41 H 4.927425 7.185822 6.345015 9.879736 6.994639 42 H 7.640294 10.040522 9.641594 14.004924 10.652595 43 H 6.486263 8.714654 8.629119 13.629438 9.850482 44 H 3.346440 5.072543 4.942841 9.818247 6.063557 45 H 2.568048 3.920109 3.501862 8.053041 4.426045 46 H 2.756479 4.792955 4.176456 8.557162 5.071391 47 H 2.695912 4.495570 4.397027 9.427608 5.582295 48 H 3.437557 5.712122 5.400465 10.232187 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040634 9.090368 9.055533 7.963849 6.748007 27 C 8.745396 9.665193 9.434400 8.229455 7.135688 28 C 10.127235 11.051311 10.803435 9.580469 8.506783 29 C 10.857420 11.880522 11.761689 10.597300 9.443608 30 C 10.304812 11.424985 11.467214 10.398942 9.160066 31 C 8.941140 10.082196 10.179489 9.159753 7.891889 32 H 8.018107 8.471264 8.183270 7.399743 6.885515 33 H 9.083734 10.056170 10.119594 9.224213 8.159530 34 H 5.164898 6.049794 5.881161 4.765450 3.585598 35 H 6.797228 8.069100 8.395335 7.546512 6.170299 36 H 2.925422 4.245401 5.260433 5.277680 4.281513 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335564 9.140748 8.776179 7.516148 6.523535 42 H 11.936914 12.950527 12.805820 11.622199 10.488558 43 H 11.010279 12.182476 12.310676 11.291798 10.020983 44 H 7.008308 8.169251 8.490655 7.734536 6.499942 45 H 5.359738 6.452216 6.740477 6.028857 4.845842 46 H 6.428542 7.414049 7.283374 6.127359 4.895875 47 H 6.782585 7.935656 8.076647 7.110029 5.797896 48 H 7.827483 8.928382 8.918390 7.807352 6.525328 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544909 5.476028 6.264500 7.038946 7.092953 33 H 3.034789 3.512278 3.880229 3.869210 3.431269 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741190 4.020844 4.968499 5.019571 4.063754 36 H 7.287579 8.329535 9.607633 10.007330 9.163343 37 H 8.326092 9.169399 10.532879 11.146659 10.470410 38 H 10.063546 10.683261 12.069430 12.867060 12.364908 39 H 8.202708 8.286524 9.589993 10.701488 10.643143 40 H 5.939814 6.211928 7.563717 8.552732 8.362287 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687871 6.111806 5.415212 46 H 3.349253 3.698030 4.806172 5.522578 5.295065 47 H 4.008992 4.733383 5.660672 5.994466 5.439583 48 H 2.668671 3.179042 3.942080 4.286197 3.917009 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978149 4.163943 0.000000 34 H 4.435483 4.928638 4.897659 0.000000 35 H 2.794234 7.125437 4.732066 3.525414 0.000000 36 H 7.802123 8.839836 8.525043 5.301015 5.200431 37 H 9.088634 8.481671 9.249742 5.693070 6.803276 38 H 11.008773 9.237488 10.896721 7.073181 8.938337 39 H 9.476075 7.437609 9.508756 5.044935 8.090187 40 H 7.150052 6.496140 7.571680 2.796143 5.628849 41 H 3.371672 5.128907 4.093394 3.183354 4.515382 42 H 3.388311 7.799563 4.631023 6.936516 6.026702 43 H 2.134222 7.888146 3.953945 6.557564 4.531531 44 H 2.794353 5.163905 2.704168 3.625318 2.586076 45 H 4.097226 4.597397 3.802840 2.518762 3.093426 46 H 4.291472 7.307731 6.166827 2.638702 3.062679 47 H 4.444624 8.538642 6.761850 3.911812 2.516201 48 H 3.115906 7.775860 5.644762 3.736519 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307197 0.000000 38 H 4.710550 2.465337 0.000000 39 H 6.291954 4.959199 4.300408 0.000000 40 H 4.750639 4.297056 4.959206 2.480373 0.000000 41 H 8.262572 8.872397 10.181831 7.468425 5.552283 42 H 11.069563 12.229771 13.941306 11.687624 9.578433 43 H 9.649589 11.089905 13.089000 11.590461 9.267736 44 H 5.959299 7.005651 8.971291 8.264011 6.072780 45 H 4.826626 5.466939 7.273193 6.602184 4.538061 46 H 5.805935 6.864301 8.441842 6.355376 4.010008 47 H 5.389053 6.971824 8.869965 7.526396 5.130853 48 H 6.710906 8.106942 9.920522 8.073298 5.681891 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957377 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526548 6.486308 6.131795 4.755637 4.373537 47 H 4.898588 6.915771 6.024331 4.920832 4.846719 48 H 3.518225 5.189468 4.628745 4.444699 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460018719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000026 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000005 -0.000013 0.000018 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000000 -0.000003719 -0.000001668 2 9 -0.000001039 -0.000001555 -0.000000367 3 9 0.000001504 0.000003784 0.000001317 4 8 0.000000537 0.000001052 0.000000474 5 7 -0.000002239 0.000000819 0.000001301 6 7 -0.000002477 0.000001432 0.000001563 7 7 -0.000003733 0.000002836 0.000002444 8 7 0.000000960 -0.000000968 -0.000000829 9 7 0.000001226 0.000001233 0.000000300 10 6 -0.000003417 0.000002772 0.000002246 11 6 -0.000002729 0.000001848 0.000001630 12 6 -0.000001816 -0.000000238 0.000000476 13 6 0.000000060 -0.000000125 0.000000033 14 6 0.000000681 -0.000001302 -0.000000851 15 6 0.000002415 -0.000001032 -0.000001265 16 6 0.000000445 -0.000001896 -0.000001145 17 6 0.000000027 -0.000003325 -0.000001657 18 6 0.000000303 -0.000002006 -0.000001012 19 6 0.000000774 0.000000947 -0.000000298 20 6 0.000000553 -0.000001234 -0.000000836 21 6 -0.000000042 -0.000001999 -0.000000764 22 6 0.000000194 -0.000001341 -0.000000683 23 6 0.000001039 -0.000000057 -0.000000228 24 6 0.000001498 0.000000744 0.000000051 25 6 0.000001455 0.000000079 -0.000000348 26 6 0.000000077 0.000000709 0.000000222 27 6 0.000000811 0.000001953 0.000000605 28 6 0.000001082 0.000002396 0.000000756 29 6 0.000000297 0.000001683 0.000000749 30 6 -0.000000265 0.000000298 0.000000203 31 6 -0.000000406 -0.000000206 -0.000000033 32 1 -0.000003519 0.000003570 0.000002794 33 1 -0.000003086 0.000001097 0.000001540 34 1 0.000000600 0.000000712 0.000000153 35 1 0.000000256 -0.000002083 -0.000001052 36 1 -0.000000176 -0.000004206 -0.000001936 37 1 -0.000000664 -0.000003014 -0.000001200 38 1 -0.000000383 -0.000001838 -0.000000788 39 1 0.000002039 0.000001844 0.000000166 40 1 0.000001799 0.000000635 -0.000000297 41 1 0.000001233 0.000002596 0.000000841 42 1 0.000000524 0.000002093 0.000000802 43 1 -0.000000691 -0.000000381 0.000000047 44 1 -0.000002218 -0.000001118 0.000000218 45 1 -0.000001908 -0.000000784 0.000000297 46 1 0.000002891 -0.000000171 -0.000001003 47 1 0.000002953 -0.000001912 -0.000001839 48 1 0.000002574 -0.000000620 -0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004206 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000083 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 38 73 77 96 105 108 109 DE= -2.03D-10 DEPred=-1.74D-10 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00222 0.00342 0.00481 0.00602 Eigenvalues --- 0.00689 0.00866 0.01036 0.01303 0.01619 Eigenvalues --- 0.01718 0.01843 0.01901 0.02062 0.02105 Eigenvalues --- 0.02148 0.02152 0.02181 0.02191 0.02205 Eigenvalues --- 0.02211 0.02214 0.02233 0.02237 0.02251 Eigenvalues --- 0.02262 0.02275 0.02292 0.02346 0.02394 Eigenvalues --- 0.02505 0.02941 0.03475 0.04505 0.04580 Eigenvalues --- 0.05002 0.05036 0.05461 0.05518 0.05666 Eigenvalues --- 0.05908 0.06085 0.06741 0.06874 0.07460 Eigenvalues --- 0.07727 0.08455 0.08895 0.09610 0.12621 Eigenvalues --- 0.13914 0.15273 0.15706 0.15734 0.15919 Eigenvalues --- 0.15966 0.15982 0.15997 0.16003 0.16009 Eigenvalues --- 0.16022 0.16044 0.16107 0.17038 0.17669 Eigenvalues --- 0.18851 0.19534 0.19971 0.21836 0.21998 Eigenvalues --- 0.22693 0.22870 0.22921 0.23623 0.24029 Eigenvalues --- 0.24253 0.24513 0.24692 0.24924 0.24999 Eigenvalues --- 0.25073 0.25242 0.25966 0.26777 0.26974 Eigenvalues --- 0.28856 0.29020 0.30039 0.30562 0.31008 Eigenvalues --- 0.33298 0.33462 0.34187 0.34543 0.34572 Eigenvalues --- 0.34632 0.34824 0.35014 0.35249 0.35402 Eigenvalues --- 0.35487 0.35508 0.35550 0.35559 0.35607 Eigenvalues --- 0.35721 0.35892 0.36082 0.36242 0.36401 Eigenvalues --- 0.38321 0.38867 0.40666 0.42485 0.42622 Eigenvalues --- 0.43096 0.43462 0.45516 0.45829 0.46131 Eigenvalues --- 0.46469 0.46922 0.47342 0.47558 0.48005 Eigenvalues --- 0.48230 0.49472 0.49967 0.50963 0.51505 Eigenvalues --- 0.52993 0.53738 0.54363 0.56293 0.60217 Eigenvalues --- 0.64176 0.67159 1.29336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.24003352D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36721094D-04 Quartic linear search produced a step of 0.01568. Iteration 1 RMS(Cart)= 0.00010973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54735 R8 2.54338 0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 -0.00000 -0.00000 -0.00000 2.87997 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56203 A2 1.87122 -0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91841 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86624 A24 1.92048 0.00000 -0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92521 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 0.00000 0.00000 1.92784 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 -0.00000 -0.00000 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-3.13145 D82 0.00280 -0.00000 -0.00000 -0.00000 -0.00000 0.00279 D83 0.00857 -0.00000 -0.00000 -0.00000 -0.00000 0.00857 D84 -3.14037 0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D85 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 -0.00000 -0.00000 -0.00000 -0.00000 3.13904 D87 -3.11558 0.00000 -0.00000 0.00000 0.00000 -3.11558 D88 0.01649 0.00000 -0.00000 -0.00000 -0.00000 0.01649 D89 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D90 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D91 0.00729 -0.00000 -0.00000 -0.00000 -0.00000 0.00729 D92 -3.13061 -0.00000 -0.00000 0.00000 0.00000 -3.13061 D93 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D95 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D96 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 -0.00000 0.00000 0.00000 0.00000 -3.10954 D102 0.02514 -0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D104 3.13470 0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 -0.00000 0.00001 0.00001 -0.00145 D109 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D116 3.13913 -0.00000 -0.00000 0.00000 0.00000 3.13914 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000498 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-6.643139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962930 7.941497 6.658522 2 9 0 -2.021691 10.798274 2.891829 3 9 0 2.340114 9.548796 -0.065762 4 8 0 1.107750 8.410744 4.429502 5 7 0 1.137180 11.162167 5.060809 6 7 0 2.176314 10.890256 5.875278 7 7 0 2.718859 12.534141 4.423093 8 7 0 -0.481004 7.355528 6.489413 9 7 0 3.709387 4.232581 12.048099 10 6 0 3.097670 11.737228 5.457412 11 6 0 1.480063 12.138040 4.199682 12 6 0 -0.086285 10.389814 5.134552 13 6 0 -0.045597 9.171281 4.177152 14 6 0 -1.328685 8.303230 4.361987 15 6 0 -1.298399 7.074232 3.443549 16 6 0 -1.460478 7.856789 5.794818 17 6 0 -2.194842 7.253505 8.031895 18 6 0 -0.875224 7.013524 7.768207 19 6 0 2.936740 4.705465 11.327191 20 6 0 0.108116 6.427782 8.697536 21 6 0 -0.141907 6.379952 10.074999 22 6 0 0.780117 5.813355 10.940738 23 6 0 1.975557 5.292105 10.432170 24 6 0 2.241632 5.342869 9.059814 25 6 0 1.310198 5.908539 8.201763 26 6 0 0.055273 9.666608 2.739410 27 6 0 1.169615 9.361777 1.958912 28 6 0 1.256952 9.855305 0.666157 29 6 0 0.273894 10.652461 0.102213 30 6 0 -0.842616 10.962980 0.872069 31 6 0 -0.929589 10.468227 2.162389 32 1 0 4.074135 11.786445 5.917593 33 1 0 0.802508 12.521175 3.448779 34 1 0 0.991273 7.990969 5.300381 35 1 0 -2.195782 8.921245 4.114669 36 1 0 -2.751549 7.047624 8.933912 37 1 0 -1.055206 6.803842 10.478627 38 1 0 0.585929 5.779366 12.006705 39 1 0 3.170632 4.938359 8.674214 40 1 0 1.505617 5.945838 7.136369 41 1 0 1.963332 8.748327 2.365209 42 1 0 0.385658 11.017633 -0.911524 43 1 0 -1.644738 11.582394 0.488440 44 1 0 -0.932419 11.037345 4.898164 45 1 0 -0.174691 10.048304 6.167515 46 1 0 -0.408083 6.477746 3.652651 47 1 0 -2.184114 6.456705 3.607569 48 1 0 -1.278046 7.380639 2.395291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820277 0.000000 3 F 8.713305 5.416077 0.000000 4 O 4.664671 4.225888 4.798050 0.000000 5 N 5.453100 3.849072 5.507427 2.823073 0.000000 6 N 5.976661 5.150987 6.092808 3.062691 1.347997 7 N 7.640173 5.275492 5.404217 4.426976 2.188767 8 N 2.555762 5.212372 7.465886 2.807286 4.376063 9 N 9.344700 12.640841 13.299725 9.070203 10.171413 10 C 7.251283 5.802732 5.989038 4.010221 2.081228 11 C 6.587644 3.970860 5.063387 3.752888 1.345896 12 C 4.073307 2.990391 5.799827 2.416512 1.448735 13 C 4.022487 2.864282 4.882259 1.404388 2.478596 14 C 2.841774 2.977728 5.883577 2.439740 3.839578 15 C 3.722749 3.833541 5.628278 2.923683 5.025812 16 C 1.735086 4.170688 7.187057 2.960869 4.267566 17 C 1.717396 6.246251 9.560661 5.022306 5.933579 18 C 2.539892 6.278358 8.839518 4.126907 5.347057 19 C 8.189902 11.526651 12.394079 8.040673 9.175782 20 C 3.985001 7.572549 9.566500 4.811187 6.057983 21 C 4.697756 8.640202 10.910410 6.128409 7.046116 22 C 6.072624 9.873422 11.727325 7.017832 7.956811 23 C 6.756357 10.156408 11.333971 6.819900 8.000752 24 C 6.293373 9.272616 10.048665 5.668981 7.146754 25 C 4.977363 7.950245 9.091984 4.531222 6.123409 26 C 5.238797 2.370164 3.619858 2.353998 2.965823 27 C 6.417277 3.621918 2.346135 2.648037 3.586672 28 C 7.574860 4.073366 1.342719 4.033829 4.586415 29 C 7.798175 3.615651 2.348522 4.944293 5.058926 30 C 6.863536 2.344521 3.606829 4.793033 4.637327 31 C 5.543830 1.354142 4.062139 3.677470 3.626834 32 H 8.053129 6.876832 6.619248 4.733837 3.122420 33 H 6.741989 3.354800 4.852965 4.236818 2.134841 34 H 4.181234 4.770748 5.748190 0.973761 3.183580 35 H 2.831891 2.246972 6.200337 3.357536 4.126202 36 H 2.453791 7.148904 10.638375 6.086213 6.859490 37 H 4.418923 8.628388 11.412586 6.622117 7.290701 38 H 6.772907 10.727072 12.768329 8.038063 8.804766 39 H 7.120565 9.733180 9.916303 5.859226 7.478463 40 H 4.917205 7.348752 8.096196 3.682553 5.626170 41 H 6.584191 4.512208 2.586955 2.259931 3.711524 42 H 8.830698 4.506544 2.587024 5.986972 6.021165 43 H 7.284481 2.556016 4.507961 5.759125 5.368632 44 H 4.099525 2.295441 6.129096 3.358715 2.079729 45 H 3.529022 3.834578 6.739993 2.710525 2.046093 46 H 4.207739 4.674349 5.550723 2.576379 5.129770 47 H 3.481303 4.403168 6.597199 3.915381 5.940057 48 H 4.618282 3.532674 4.883520 3.300174 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464616 6.428595 0.000000 9 N 9.207533 11.315377 7.629624 0.000000 10 C 1.319421 1.359552 5.750759 10.006552 0.000000 11 C 2.202125 1.319630 5.653413 11.360626 2.087867 12 C 2.432791 3.601825 3.346393 10.005788 3.472367 13 C 3.282589 4.360221 2.972051 10.022099 4.254794 14 C 4.611698 5.855506 2.478436 10.051302 5.708319 15 C 5.705171 6.848977 3.166157 10.353317 6.717485 16 C 4.736523 6.420756 1.301189 8.886276 5.995695 17 C 6.081443 8.065546 2.308008 7.753437 7.398812 18 C 5.284327 7.388128 1.381192 6.860742 6.590678 19 C 8.279688 10.440412 6.489060 1.157718 9.161108 20 C 5.670648 7.897750 2.466491 5.386496 6.901163 21 C 6.584424 8.831878 3.731375 4.830817 7.779292 22 C 7.306378 9.560720 4.876783 3.507951 8.398225 23 C 7.221140 9.439735 5.083084 2.596147 8.218696 24 C 6.396799 8.569791 4.250942 3.509543 7.389042 25 C 5.565985 7.756370 2.869551 4.833140 6.685816 26 C 3.978667 4.260543 4.437477 11.381251 4.575060 27 C 4.322917 4.305373 5.222548 11.599603 4.647544 28 C 5.389925 4.840238 6.571125 12.929736 5.466809 29 C 6.083093 5.309291 7.227445 13.990056 6.150494 30 C 5.843914 5.269006 6.685733 13.817476 6.095136 31 C 4.859042 4.763398 5.349137 12.575001 5.355965 32 H 2.099207 2.151592 6.380384 9.735349 1.080589 33 H 3.230346 2.149851 6.129989 12.292235 3.149118 34 H 3.184445 4.939089 1.996292 8.188120 4.300700 35 H 5.108029 6.107523 3.321346 10.945040 6.144375 36 H 6.957362 8.965194 3.350486 7.704954 8.263885 37 H 6.952145 9.151469 4.067911 5.637017 8.172960 38 H 8.139098 10.377261 5.836364 3.485721 9.203163 39 H 6.651901 8.716193 4.893925 3.488765 7.521819 40 H 5.146596 7.227694 2.520405 5.649508 6.236483 41 H 4.117500 4.374711 4.992367 10.825850 4.447693 42 H 7.020210 6.016790 8.302769 15.001197 6.959610 43 H 6.640596 5.952168 7.431847 14.707553 6.870596 44 H 3.261994 3.974660 4.036289 10.907463 4.128463 45 H 2.514261 4.194643 2.729192 9.137284 3.750341 46 H 5.575788 6.859393 2.970360 9.616542 6.573402 47 H 6.619079 7.851080 3.466048 10.531981 7.694354 48 H 6.029952 6.829774 4.171060 11.312005 6.892267 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336136 1.550191 0.000000 14 C 4.756172 2.548381 1.560125 0.000000 15 C 5.825268 3.914307 2.550550 1.534563 0.000000 16 C 5.433264 2.956446 2.519250 1.506547 2.483371 17 C 7.214532 4.762042 4.812085 3.914125 4.678533 18 C 6.674011 4.354067 4.270816 3.670327 4.345736 19 C 10.400311 8.933045 8.942086 8.924787 9.257389 20 C 7.397295 5.332011 5.290017 4.937477 5.477276 21 C 8.384851 6.363184 6.525749 6.143773 6.767246 22 C 9.270027 7.443549 7.596286 7.343465 7.881489 23 C 9.271260 7.635614 7.632714 7.538701 7.920580 24 C 8.388995 6.804303 6.612756 6.601551 6.860894 25 C 7.406227 5.607119 5.355479 5.238523 5.550155 26 C 3.204746 2.505946 1.524016 2.531184 3.008098 27 C 3.581210 3.566347 2.536457 3.624471 3.678057 28 C 4.212655 4.696439 3.806785 4.770075 4.688080 29 C 4.522282 5.052043 4.347539 5.121799 5.142019 30 C 4.224762 4.366842 3.843046 4.414755 4.684295 31 C 3.570051 3.090479 2.553974 3.112029 3.646450 32 H 3.131141 4.457895 5.180772 6.613861 7.562405 33 H 1.081540 2.859105 3.531515 4.813210 5.838067 34 H 4.318409 2.634974 1.931290 2.521963 3.087205 35 H 4.885369 2.765290 2.165576 1.093145 2.160360 36 H 8.138293 5.719178 5.870167 4.950110 5.679475 37 H 8.620117 6.508237 6.806811 6.303669 7.044471 38 H 10.108502 8.302686 8.556039 8.275104 8.863126 39 H 8.643776 7.270150 6.963140 7.082479 7.203752 40 H 6.853332 5.127411 4.643998 4.613866 4.772075 41 H 3.884456 3.816369 2.738215 3.875901 3.821557 42 H 5.345789 6.096877 5.430434 6.173886 6.111720 43 H 4.883282 5.043548 4.687997 5.084995 5.401495 44 H 2.742166 1.091383 2.188266 2.814231 4.237466 45 H 3.313243 1.091540 2.178848 2.763497 4.186624 46 H 5.991934 4.195695 2.767965 2.164037 1.091870 47 H 6.786337 4.711890 3.502372 2.170383 1.092123 48 H 5.787561 4.240162 2.810758 2.172932 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737798 6.609433 5.703032 0.000000 20 C 3.595597 2.535450 1.474348 4.228780 0.000000 21 C 4.715891 3.025212 2.502091 3.721553 1.400787 22 C 5.972970 4.402928 3.774323 2.455156 2.420963 23 C 6.315772 5.196214 4.264615 1.438430 2.790351 24 C 5.539459 4.938567 3.764855 2.455699 2.420780 25 C 4.155202 3.758070 2.486973 3.723080 1.400145 26 C 3.861148 6.236704 5.761378 10.327912 6.781743 27 C 4.888409 7.255722 6.591173 10.609836 7.425911 28 C 6.138538 8.540395 7.941096 11.958268 8.807427 29 C 6.574921 8.973707 8.563282 12.979123 9.578881 30 C 5.853515 8.176297 7.947074 12.757335 9.094495 31 C 4.505108 6.810757 6.585069 11.495718 7.753075 32 H 6.788903 8.019843 7.120513 8.983190 7.223064 33 H 5.690475 7.598514 7.197671 11.300869 8.072240 34 H 2.504707 4.261027 3.244900 7.134550 3.842418 35 H 2.120528 4.257466 4.328003 9.804899 5.703329 36 H 3.489344 1.079789 2.209213 6.600767 2.935602 37 H 4.817781 2.736323 2.724470 4.588995 2.160330 38 H 6.862288 5.069998 4.650051 2.672325 3.405782 39 H 6.185089 5.878842 4.636390 2.673430 3.405573 40 H 3.774813 4.025587 2.684693 4.598872 2.150005 41 H 4.927426 7.185836 6.345024 9.879746 6.994649 42 H 7.640299 10.040537 9.641599 14.004914 10.652595 43 H 6.486273 8.714678 8.629121 13.629403 9.850471 44 H 3.346457 5.072616 4.942828 9.818120 6.063498 45 H 2.568052 3.920182 3.501835 8.052899 4.425964 46 H 2.756478 4.792920 4.176491 8.557300 5.071471 47 H 2.695912 4.495516 4.397061 9.427754 5.582375 48 H 3.437554 5.712091 5.400487 10.232292 6.522857 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407205 1.399793 0.000000 24 C 2.790591 2.428015 1.398833 0.000000 25 C 2.416579 2.791420 2.407781 1.387012 0.000000 26 C 8.040637 9.090364 9.055513 7.963817 6.747979 27 C 8.745412 9.665205 9.434398 8.229438 7.135671 28 C 10.127250 11.051323 10.803434 9.580457 8.506771 29 C 10.857425 11.880523 11.761679 10.597282 9.443592 30 C 10.304808 11.424972 11.467191 10.398914 9.160044 31 C 8.941132 10.082179 10.179460 9.159717 7.891860 32 H 8.018055 8.471147 8.183025 7.399412 6.885242 33 H 9.083685 10.056082 10.119449 9.224038 8.159385 34 H 5.164925 6.049811 5.881151 4.765414 3.585560 35 H 6.797213 8.069087 8.395329 7.546514 6.170302 36 H 2.925422 4.245402 5.260433 5.277679 4.281512 37 H 1.084764 2.136123 3.387186 3.875127 3.403059 38 H 2.149869 1.084044 2.155842 3.408233 3.875414 39 H 3.874700 3.408417 2.154936 1.084138 2.150738 40 H 3.396812 3.875193 3.392715 2.145910 1.083810 41 H 8.335592 9.140774 8.776189 7.516139 6.523523 42 H 11.936921 12.950529 12.805812 11.622184 10.488546 43 H 11.010269 12.182457 12.310648 11.291767 10.020960 44 H 7.008270 8.169183 8.490544 7.734403 6.499827 45 H 5.359693 6.452139 6.740347 6.028692 4.845690 46 H 6.428605 7.414138 7.283500 6.127508 4.896009 47 H 6.782636 7.935737 8.076777 7.110192 5.798044 48 H 7.827522 8.928441 8.918482 7.807464 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386511 0.000000 29 C 2.823918 2.432183 1.385602 0.000000 30 C 2.444126 2.791801 2.382757 1.391293 0.000000 31 C 1.394813 2.381658 2.719439 2.393040 1.384655 32 H 5.544890 5.475984 6.264456 7.038919 7.092943 33 H 3.034817 3.512302 3.880254 3.869240 3.431302 34 H 3.200380 3.616122 5.002236 5.883802 5.639676 35 H 2.741195 4.020852 4.968509 5.019583 4.063766 36 H 7.287604 8.329552 9.607649 10.007350 9.163370 37 H 8.326108 9.169428 10.532904 11.146674 10.470415 38 H 10.063548 10.683281 12.069448 12.867064 12.364898 39 H 8.202664 8.286493 9.589969 10.701460 10.643105 40 H 5.939770 6.211892 7.563690 8.552707 8.362259 41 H 2.150338 1.082305 2.147358 3.406035 3.873951 42 H 3.906884 3.405268 2.144583 1.083283 2.166298 43 H 3.409860 3.874792 3.381453 2.166817 1.083626 44 H 2.741290 3.983124 4.909221 4.960289 4.027783 45 H 3.456946 4.471109 5.687864 6.111802 5.415211 46 H 3.349261 3.698042 4.806183 5.522585 5.295071 47 H 4.008994 4.733393 5.660683 5.994473 5.439586 48 H 2.668672 3.179053 3.942092 4.286205 3.917011 31 32 33 34 35 31 C 0.000000 32 H 6.393474 0.000000 33 H 2.978180 4.163942 0.000000 34 H 4.435484 4.928552 4.897635 0.000000 35 H 2.794244 7.125430 4.732087 3.525429 0.000000 36 H 7.802153 8.839941 8.525125 5.301053 5.200426 37 H 9.088637 8.481716 9.249744 5.693117 6.803254 38 H 11.008759 9.237417 10.896650 7.073208 8.938319 39 H 9.476029 7.437174 9.508537 5.044876 8.090193 40 H 7.150015 6.495798 7.571508 2.796062 5.628860 41 H 3.371674 5.128848 4.093411 3.183351 4.515389 42 H 3.388312 7.799536 4.631051 6.936514 6.026714 43 H 2.134223 7.888146 3.953976 6.557566 4.531545 44 H 2.794346 5.163910 2.704152 3.625297 2.586084 45 H 4.097224 4.597403 3.802833 2.518734 3.093420 46 H 4.291479 7.307703 6.166857 2.638761 3.062681 47 H 4.444625 8.538619 6.761873 3.911862 2.516197 48 H 3.115906 7.775833 5.644789 3.736557 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307197 0.000000 38 H 4.710551 2.465338 0.000000 39 H 6.291952 4.959197 4.300405 0.000000 40 H 4.750637 4.297054 4.959204 2.480374 0.000000 41 H 8.262587 8.872438 10.181867 7.468399 5.552245 42 H 11.069581 12.229786 13.941312 11.687601 9.578413 43 H 9.649620 11.089903 13.088981 11.590422 9.267711 44 H 5.959393 7.005655 8.971236 8.263849 6.072645 45 H 4.826720 5.466949 7.273136 6.601989 4.537878 46 H 5.805885 6.864332 8.441920 6.355550 4.010171 47 H 5.388979 6.971827 8.870028 7.526591 5.131036 48 H 6.710862 8.106952 9.920572 8.073434 5.682011 41 42 43 44 45 41 H 0.000000 42 H 4.286698 0.000000 43 H 4.957052 2.530091 0.000000 44 H 4.476699 5.957364 4.500016 0.000000 45 H 4.551771 7.167034 6.063528 1.778653 0.000000 46 H 3.526564 6.486315 6.131800 4.755646 4.373545 47 H 4.898602 6.915779 6.024333 4.920838 4.846720 48 H 3.518239 5.189476 4.628746 4.444697 4.750106 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773198 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722645 0.0650259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9479737578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000129 -0.000048 0.000042 Rot= 1.000000 0.000001 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3307 1981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 0.000000197 -0.000003675 -0.000001317 2 9 -0.000001168 -0.000001636 -0.000000039 3 9 0.000000979 0.000003975 0.000001637 4 8 0.000000436 0.000000966 0.000001425 5 7 -0.000001943 -0.000000015 0.000001857 6 7 -0.000003066 0.000002047 0.000001971 7 7 -0.000004883 0.000003500 0.000003156 8 7 0.000001385 -0.000001539 -0.000001180 9 7 0.000001614 0.000000901 0.000000330 10 6 -0.000002770 0.000001900 0.000001687 11 6 -0.000002637 0.000001787 0.000000245 12 6 -0.000001228 0.000001339 0.000000915 13 6 0.000000900 -0.000001411 0.000000819 14 6 0.000001235 -0.000000782 -0.000000654 15 6 0.000001619 -0.000001071 -0.000001587 16 6 -0.000000379 -0.000001969 -0.000000810 17 6 0.000000031 -0.000003340 -0.000001068 18 6 0.000000163 -0.000001758 -0.000001103 19 6 -0.000000094 0.000001541 -0.000000464 20 6 0.000000122 -0.000001011 -0.000001219 21 6 -0.000000087 -0.000001927 0.000000096 22 6 -0.000001290 -0.000000677 -0.000000457 23 6 0.000002185 -0.000000695 -0.000000104 24 6 0.000001028 0.000001167 -0.000001208 25 6 0.000002424 -0.000000465 -0.000000602 26 6 0.000000211 0.000001179 -0.000000749 27 6 0.000000476 0.000001822 0.000001074 28 6 0.000002057 0.000002062 -0.000000325 29 6 0.000000021 0.000002040 0.000000809 30 6 -0.000000318 0.000000273 0.000000569 31 6 0.000000056 -0.000000681 -0.000000749 32 1 -0.000003467 0.000003545 0.000002995 33 1 -0.000002840 0.000001053 0.000001380 34 1 0.000000329 0.000001006 -0.000000538 35 1 0.000000350 -0.000002212 -0.000001207 36 1 -0.000000260 -0.000004310 -0.000001820 37 1 -0.000000553 -0.000003048 -0.000001044 38 1 -0.000000527 -0.000001823 -0.000000579 39 1 0.000002335 0.000001719 -0.000000041 40 1 0.000001997 0.000000534 -0.000000161 41 1 0.000000985 0.000002757 0.000000895 42 1 0.000000606 0.000002077 0.000000696 43 1 -0.000000886 -0.000000364 0.000000109 44 1 -0.000002258 -0.000001450 0.000000479 45 1 -0.000002258 -0.000000770 0.000000053 46 1 0.000003143 -0.000000079 -0.000000876 47 1 0.000003341 -0.000001724 -0.000001885 48 1 0.000002685 -0.000000757 -0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004883 RMS 0.000001669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001340 RMS 0.000000339 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 35 38 39 41 43 46 47 48 49 50 52 53 55 56 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= 1.57D-10 DEPred=-6.64D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00191 0.00260 0.00472 0.00490 0.00582 Eigenvalues --- 0.00735 0.00954 0.01059 0.01397 0.01629 Eigenvalues --- 0.01738 0.01844 0.01936 0.02068 0.02106 Eigenvalues --- 0.02150 0.02153 0.02185 0.02199 0.02206 Eigenvalues --- 0.02213 0.02217 0.02233 0.02237 0.02259 Eigenvalues --- 0.02266 0.02281 0.02304 0.02357 0.02410 Eigenvalues --- 0.02507 0.03174 0.03607 0.04558 0.04820 Eigenvalues --- 0.04853 0.05235 0.05466 0.05529 0.05667 Eigenvalues --- 0.05895 0.06021 0.06888 0.07019 0.07297 Eigenvalues --- 0.07699 0.08552 0.08942 0.09566 0.12490 Eigenvalues --- 0.14276 0.15361 0.15654 0.15793 0.15918 Eigenvalues --- 0.15970 0.15984 0.15998 0.16003 0.16009 Eigenvalues --- 0.16023 0.16043 0.16179 0.17103 0.17604 Eigenvalues --- 0.18956 0.19745 0.19842 0.22016 0.22101 Eigenvalues --- 0.22777 0.22794 0.23021 0.23835 0.24268 Eigenvalues --- 0.24324 0.24570 0.24898 0.24958 0.25082 Eigenvalues --- 0.25211 0.25600 0.25966 0.26795 0.27783 Eigenvalues --- 0.28425 0.28907 0.30395 0.30889 0.31410 Eigenvalues --- 0.32952 0.33411 0.34278 0.34510 0.34591 Eigenvalues --- 0.34640 0.34863 0.35001 0.35342 0.35444 Eigenvalues --- 0.35467 0.35503 0.35550 0.35575 0.35689 Eigenvalues --- 0.35710 0.35935 0.36102 0.36350 0.36781 Eigenvalues --- 0.37936 0.38736 0.41092 0.42526 0.42822 Eigenvalues --- 0.43217 0.44211 0.45705 0.45853 0.46385 Eigenvalues --- 0.46514 0.46927 0.47355 0.47745 0.48002 Eigenvalues --- 0.48392 0.49860 0.49894 0.51510 0.52993 Eigenvalues --- 0.53617 0.53974 0.55834 0.56649 0.60254 Eigenvalues --- 0.64499 0.69108 1.29228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.00201600D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28126 0.71874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54735 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87997 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56203 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86624 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92521 -0.00000 -0.00000 -0.00000 -0.00001 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 -0.00000 1.93742 A28 1.92784 0.00000 -0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13497 0.00000 0.00001 0.00000 0.00001 2.13498 A41 2.16036 -0.00000 -0.00001 -0.00000 -0.00001 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A44 2.24643 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 -0.00000 0.00000 0.00000 0.00000 2.20437 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 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0.00000 -0.00000 -0.01198 D80 3.11038 0.00000 0.00000 0.00000 0.00000 3.11038 D81 -3.13145 0.00000 0.00000 0.00000 0.00000 -3.13144 D82 0.00279 0.00000 0.00000 -0.00000 0.00000 0.00280 D83 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 D84 -3.14037 0.00000 0.00000 -0.00000 -0.00000 -3.14037 D85 0.00697 0.00000 0.00000 -0.00000 0.00000 0.00697 D86 3.13904 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11558 -0.00000 -0.00000 -0.00000 -0.00000 -3.11558 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D90 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D91 0.00729 0.00000 0.00000 -0.00000 0.00000 0.00729 D92 -3.13061 -0.00000 -0.00000 -0.00000 -0.00000 -3.13061 D93 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D94 0.00195 -0.00000 -0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D96 3.13985 0.00000 -0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00143 D116 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 0.00000 -0.00000 -0.01007 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.492802D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962885 7.941637 6.658578 2 9 0 -2.021685 10.798240 2.891802 3 9 0 2.340143 9.548754 -0.065752 4 8 0 1.107775 8.410785 4.429545 5 7 0 1.137141 11.162233 5.060788 6 7 0 2.176279 10.890376 5.875269 7 7 0 2.718762 12.534273 4.423074 8 7 0 -0.480998 7.355512 6.489418 9 7 0 3.709338 4.232389 12.048037 10 6 0 3.097602 11.737384 5.457400 11 6 0 1.479987 12.138112 4.199653 12 6 0 -0.086301 10.389846 5.134544 13 6 0 -0.045579 9.171297 4.177166 14 6 0 -1.328658 8.303231 4.361999 15 6 0 -1.298341 7.074216 3.443584 16 6 0 -1.460461 7.856817 5.794837 17 6 0 -2.194803 7.253628 8.031947 18 6 0 -0.875208 7.013560 7.768228 19 6 0 2.936700 4.705316 11.327146 20 6 0 0.108119 6.427773 8.697541 21 6 0 -0.141878 6.379967 10.075011 22 6 0 0.780132 5.813325 10.940734 23 6 0 1.975534 5.292005 10.432143 24 6 0 2.241583 5.342745 9.059781 25 6 0 1.310163 5.908460 8.201746 26 6 0 0.055295 9.666599 2.739413 27 6 0 1.169641 9.361764 1.958925 28 6 0 1.256977 9.855266 0.666158 29 6 0 0.273911 10.652401 0.102197 30 6 0 -0.842606 10.962922 0.872043 31 6 0 -0.929576 10.468192 2.162371 32 1 0 4.074060 11.786649 5.917590 33 1 0 0.802423 12.521207 3.448738 34 1 0 0.991275 7.990987 5.300410 35 1 0 -2.195760 8.921230 4.114657 36 1 0 -2.751501 7.047799 8.933982 37 1 0 -1.055145 6.803910 10.478656 38 1 0 0.585963 5.779353 12.006705 39 1 0 3.170553 4.938182 8.674165 40 1 0 1.505563 5.945740 7.136348 41 1 0 1.963363 8.748331 2.365237 42 1 0 0.385674 11.017553 -0.911547 43 1 0 -1.644735 11.582317 0.488400 44 1 0 -0.932454 11.037348 4.898148 45 1 0 -0.174700 10.048348 6.167513 46 1 0 -0.408013 6.477755 3.652705 47 1 0 -2.184043 6.456673 3.607611 48 1 0 -1.277986 7.380602 2.395319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820232 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664650 4.225887 4.798062 0.000000 5 N 5.453015 3.849048 5.507445 2.823083 0.000000 6 N 5.976591 5.150968 6.092827 3.062710 1.347996 7 N 7.640084 5.275456 5.404279 4.427016 2.188767 8 N 2.555762 5.212382 7.465882 2.807290 4.376126 9 N 9.344696 12.640872 13.299711 9.070200 10.171557 10 C 7.251208 5.802705 5.989078 4.010257 2.081228 11 C 6.587551 3.970824 5.063430 3.752914 1.345897 12 C 4.073222 2.990383 5.799840 2.416511 1.448734 13 C 4.022455 2.864279 4.882263 1.404386 2.478597 14 C 2.841781 2.977722 5.883571 2.439742 3.839578 15 C 3.722810 3.833542 5.628263 2.923685 5.025814 16 C 1.735085 4.170678 7.187054 2.960868 4.267568 17 C 1.717396 6.246226 9.560652 5.022284 5.933534 18 C 2.539891 6.278355 8.839510 4.126895 5.347080 19 C 8.189897 11.526679 12.394067 8.040669 9.175916 20 C 3.985000 7.572559 9.566491 4.811178 6.058049 21 C 4.697756 8.640214 10.910394 6.128387 7.046161 22 C 6.072623 9.873442 11.727309 7.017814 7.956885 23 C 6.756355 10.156433 11.333960 6.819896 8.000871 24 C 6.293370 9.272640 10.048661 5.668992 7.146900 25 C 4.977361 7.950262 9.091981 4.531235 6.123535 26 C 5.238774 2.370164 3.619858 2.354003 2.965820 27 C 6.417264 3.621917 2.346136 2.648048 3.586684 28 C 7.574847 4.073367 1.342717 4.033841 4.586426 29 C 7.798155 3.615651 2.348522 4.944302 5.058925 30 C 6.863507 2.344520 3.606829 4.793038 4.637317 31 C 5.543798 1.354143 4.062138 3.677473 3.626822 32 H 8.053060 6.876806 6.619292 4.733876 3.122419 33 H 6.741889 3.354755 4.853010 4.236838 2.134843 34 H 4.181200 4.770743 5.748198 0.973760 3.183629 35 H 2.831892 2.246963 6.200324 3.357537 4.126195 36 H 2.453792 7.148872 10.638365 6.086188 6.859426 37 H 4.418925 8.628396 11.412567 6.622085 7.290705 38 H 6.772906 10.727092 12.768310 8.038039 8.804825 39 H 7.120562 9.733208 9.916304 5.859250 7.478640 40 H 4.917204 7.348769 8.096202 3.682589 5.626320 41 H 6.584181 4.512206 2.586957 2.259942 3.711544 42 H 8.830679 4.506544 2.587023 5.986981 6.021165 43 H 7.284447 2.556015 4.507961 5.759128 5.368616 44 H 4.099413 2.295435 6.129119 3.358714 2.079729 45 H 3.528930 3.834576 6.740002 2.710514 2.046095 46 H 4.207801 4.674345 5.550704 2.576374 5.129769 47 H 3.481395 4.403175 6.597182 3.915379 5.940057 48 H 4.618335 3.532681 4.883504 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464703 6.428671 0.000000 9 N 9.207721 11.315590 7.629617 0.000000 10 C 1.319421 1.359553 5.750847 10.006780 0.000000 11 C 2.202126 1.319630 5.653473 11.360792 2.087867 12 C 2.432791 3.601824 3.346439 10.005875 3.472367 13 C 3.282597 4.360236 2.972066 10.022117 4.254808 14 C 4.611713 5.855515 2.478429 10.051286 5.708335 15 C 5.705187 6.848996 3.166114 10.353233 6.717508 16 C 4.736542 6.420766 1.301190 8.886270 5.995715 17 C 6.081411 8.065500 2.308009 7.753434 7.398778 18 C 5.284371 7.388163 1.381191 6.860738 6.590725 19 C 8.279866 10.440608 6.489054 1.157718 9.161320 20 C 5.670743 7.897839 2.466489 5.386493 6.901267 21 C 6.584487 8.831938 3.731376 4.830816 7.779362 22 C 7.306477 9.560822 4.876782 3.507952 8.398338 23 C 7.221299 9.439902 5.083080 2.596146 8.218882 24 C 6.396999 8.569996 4.250935 3.509539 7.389271 25 C 5.566160 7.756540 2.869545 4.833136 6.686010 26 C 3.978668 4.260554 4.437484 11.381263 4.575066 27 C 4.322931 4.305417 5.222550 11.599601 4.647573 28 C 5.389936 4.840280 6.571125 12.929732 5.466834 29 C 6.083092 5.309305 7.227445 13.990061 6.150498 30 C 5.843903 5.268994 6.685736 13.817493 6.095124 31 C 4.859032 4.763385 5.349143 12.575021 5.355953 32 H 2.099207 2.151594 6.380480 9.735617 1.080589 33 H 3.230347 2.149850 6.130033 12.292380 3.149119 34 H 3.184519 4.939168 1.996285 8.188125 4.300785 35 H 5.108035 6.107514 3.321350 10.945041 6.144377 36 H 6.957308 8.965124 3.350487 7.704954 8.263826 37 H 6.952156 9.151476 4.067915 5.637018 8.172973 38 H 8.139175 10.377342 5.836364 3.485725 9.203253 39 H 6.652143 8.716449 4.893918 3.488760 7.522103 40 H 5.146805 7.227895 2.520397 5.649503 6.236713 41 H 4.117525 4.374777 4.992365 10.825838 4.447742 42 H 7.020208 6.016803 8.302768 15.001200 6.959612 43 H 6.640579 5.952141 7.431849 14.707574 6.870573 44 H 3.261992 3.974652 4.036318 10.907548 4.128458 45 H 2.514264 4.194641 2.729250 9.137379 3.750342 46 H 5.575804 6.859417 2.970307 9.616436 6.573429 47 H 6.619095 7.851095 3.465990 10.531864 7.694375 48 H 6.029968 6.829795 4.171026 11.311923 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336143 1.550192 0.000000 14 C 4.756170 2.548380 1.560126 0.000000 15 C 5.825272 3.914306 2.550550 1.534563 0.000000 16 C 5.433262 2.956440 2.519247 1.506547 2.483372 17 C 7.214482 4.761994 4.812064 3.914128 4.678559 18 C 6.674033 4.354076 4.270813 3.670323 4.345719 19 C 10.400464 8.933126 8.942103 8.924773 9.257312 20 C 7.397364 5.332051 5.290023 4.937469 5.477234 21 C 8.384898 6.363209 6.525747 6.143769 6.767216 22 C 9.270108 7.443593 7.596290 7.343459 7.881443 23 C 9.271391 7.635686 7.632729 7.538689 7.920511 24 C 8.389154 6.804393 6.612780 6.601535 6.860811 25 C 7.406360 5.607197 5.355501 5.238508 5.550080 26 C 3.204750 2.505950 1.524018 2.531182 3.008096 27 C 3.581241 3.566357 2.536460 3.624466 3.678047 28 C 4.212684 4.696451 3.806789 4.770069 4.688068 29 C 4.522290 5.052050 4.347542 5.121791 5.142009 30 C 4.224748 4.366845 3.843047 4.414747 4.684288 31 C 3.570035 3.090480 2.553975 3.112023 3.646446 32 H 3.131142 4.457895 5.180789 6.613882 7.562436 33 H 1.081539 2.859103 3.531517 4.813198 5.838061 34 H 4.318467 2.634997 1.931289 2.521944 3.087169 35 H 4.885353 2.765289 2.165576 1.093144 2.160361 36 H 8.138221 5.719116 5.870141 4.950113 5.679511 37 H 8.620121 6.508235 6.806800 6.303671 7.044462 38 H 10.108569 8.302721 8.556040 8.275100 8.863087 39 H 8.643973 7.270258 6.963172 7.082460 7.203654 40 H 6.853489 5.127507 4.644030 4.613848 4.771985 41 H 3.884501 3.816380 2.738217 3.875896 3.821545 42 H 5.345796 6.096884 5.430437 6.173878 6.111709 43 H 4.883257 5.043547 4.687997 5.084985 5.401489 44 H 2.742162 1.091383 2.188266 2.814218 4.237457 45 H 3.313243 1.091540 2.178847 2.763500 4.186624 46 H 5.991940 4.195689 2.767957 2.164036 1.091870 47 H 6.786338 4.711889 3.502371 2.170383 1.092123 48 H 5.787568 4.240167 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025210 2.502091 3.721551 1.400788 22 C 5.972970 4.402925 3.774321 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539454 4.938567 3.764853 2.455697 2.420779 25 C 4.155197 3.758072 2.486972 3.723077 1.400146 26 C 3.861145 6.236689 5.761374 10.327923 6.781745 27 C 4.888407 7.255710 6.591167 10.609835 7.425906 28 C 6.138535 8.540384 7.941090 11.958266 8.807423 29 C 6.574914 8.973693 8.563276 12.979128 9.578879 30 C 5.853506 8.176279 7.947069 12.757350 9.094497 31 C 4.505100 6.810738 6.585065 11.495736 7.753080 32 H 6.788930 8.019815 7.120569 8.983438 7.223182 33 H 5.690462 7.598458 7.197682 11.301001 8.072294 34 H 2.504689 4.260996 3.244880 7.134554 3.842408 35 H 2.120529 4.257471 4.328007 9.804901 5.703334 36 H 3.489344 1.079789 2.209214 6.600765 2.935603 37 H 4.817785 2.736321 2.724472 4.588993 2.160331 38 H 6.862289 5.069995 4.650051 2.672325 3.405782 39 H 6.185083 5.878842 4.636389 2.673430 3.405573 40 H 3.774806 4.025590 2.684694 4.598869 2.150006 41 H 4.927425 7.185825 6.345016 9.879736 6.994640 42 H 7.640292 10.040523 9.641592 14.004917 10.652591 43 H 6.486261 8.714656 8.629115 13.629421 9.850473 44 H 3.346434 5.072549 4.942824 9.818198 6.063527 45 H 2.568049 3.920126 3.501848 8.052989 4.426013 46 H 2.756481 4.792949 4.176469 8.557202 5.071416 47 H 2.695910 4.495554 4.397034 9.427645 5.582315 48 H 3.437557 5.712115 5.400472 10.232217 6.522819 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090366 9.055523 7.963832 6.747991 27 C 8.745402 9.665197 9.434397 8.229444 7.135676 28 C 10.127241 11.051315 10.803432 9.580460 8.506773 29 C 10.857421 11.880522 11.761682 10.597288 9.443596 30 C 10.304810 11.424979 11.467202 10.398926 9.160052 31 C 8.941137 10.082189 10.179475 9.159734 7.891872 32 H 8.018135 8.471277 8.183240 7.399678 6.885463 33 H 9.083723 10.056151 10.119561 9.224170 8.159492 34 H 5.164904 6.049796 5.881152 4.765430 3.585576 35 H 6.797225 8.069097 8.395332 7.546511 6.170298 36 H 2.925419 4.245399 5.260433 5.277682 4.281516 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335574 9.140756 8.776179 7.516139 6.523524 42 H 11.936917 12.950527 12.805814 11.622188 10.488548 43 H 11.010274 12.182468 12.310663 11.291781 10.020968 44 H 7.008289 8.169223 8.490610 7.734482 6.499891 45 H 5.359724 6.452190 6.740429 6.028793 4.845781 46 H 6.428562 7.414076 7.283412 6.127404 4.895917 47 H 6.782594 7.935674 8.076681 7.110075 5.797939 48 H 7.827494 8.928399 8.918417 7.807386 6.525359 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544898 5.476016 6.264483 7.038924 7.092932 33 H 3.034819 3.512332 3.880286 3.869251 3.431287 34 H 3.200381 3.616127 5.002243 5.883805 5.639677 35 H 2.741189 4.020843 4.968497 5.019569 4.063752 36 H 7.287585 8.329538 9.607636 10.007333 9.163347 37 H 8.326100 9.169412 10.532891 11.146667 10.470414 38 H 10.063547 10.683269 12.069438 12.867062 12.364906 39 H 8.202685 8.286506 9.589977 10.701471 10.643122 40 H 5.939790 6.211906 7.563699 8.552714 8.362268 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983142 4.909243 4.960307 4.027795 45 H 3.456949 4.471115 5.687872 6.111808 5.415214 46 H 3.349252 3.698026 4.806166 5.522572 5.295061 47 H 4.008994 4.733384 5.660671 5.994465 5.439583 48 H 2.668675 3.179044 3.942080 4.286195 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393464 0.000000 33 H 2.978159 4.163943 0.000000 34 H 4.435483 4.928644 4.897678 0.000000 35 H 2.794232 7.125436 4.732059 3.525415 0.000000 36 H 7.802129 8.839887 8.525049 5.301020 5.200431 37 H 9.088637 8.481731 9.249745 5.693084 6.803273 38 H 11.008769 9.237519 10.896708 7.073188 8.938333 39 H 9.476051 7.437508 9.508701 5.044907 8.090185 40 H 7.150030 6.496058 7.571634 2.796103 5.628849 41 H 3.371672 5.128902 4.093452 3.183358 4.515381 42 H 3.388311 7.799540 4.631063 6.936518 6.026699 43 H 2.134222 7.888123 3.953947 6.557564 4.531529 44 H 2.794355 5.163904 2.704150 3.625309 2.586069 45 H 4.097227 4.597404 3.802833 2.518750 3.093428 46 H 4.291470 7.307739 6.166853 2.638714 3.062679 47 H 4.444625 8.538648 6.761864 3.911819 2.516202 48 H 3.115906 7.775863 5.644787 3.736531 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291956 4.959199 4.300407 0.000000 40 H 4.750643 4.297057 4.959206 2.480372 0.000000 41 H 8.262575 8.872413 10.181845 7.468407 5.552261 42 H 11.069564 12.229778 13.941309 11.687608 9.578417 43 H 9.649593 11.089906 13.088994 11.590439 9.267718 44 H 5.959311 7.005649 8.971270 8.263945 6.072720 45 H 4.826649 5.466948 7.273176 6.602107 4.537986 46 H 5.805925 6.864311 8.441864 6.355429 4.010060 47 H 5.389032 6.971818 8.869976 7.526452 5.130909 48 H 6.710895 8.106945 9.920536 8.073339 5.681930 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476716 5.957383 4.500024 0.000000 45 H 4.551775 7.167041 6.063529 1.778651 0.000000 46 H 3.526544 6.486302 6.131791 4.755634 4.373537 47 H 4.898588 6.915770 6.024331 4.920827 4.846719 48 H 3.518228 5.189465 4.628743 4.444697 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9462077595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000104 0.000032 -0.000026 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000199 -0.000003647 -0.000001751 2 9 -0.000001013 -0.000001533 -0.000000428 3 9 0.000001656 0.000003766 0.000001218 4 8 0.000000695 0.000001157 0.000000248 5 7 -0.000002402 0.000001087 0.000001233 6 7 -0.000002522 0.000001617 0.000001913 7 7 -0.000003504 0.000002602 0.000002277 8 7 0.000000607 -0.000001096 -0.000000870 9 7 0.000001127 0.000001311 0.000000135 10 6 -0.000003428 0.000002846 0.000002242 11 6 -0.000002900 0.000001594 0.000001669 12 6 -0.000001718 -0.000000392 0.000000369 13 6 -0.000000051 0.000000144 -0.000000089 14 6 0.000000649 -0.000001420 -0.000000774 15 6 0.000002363 -0.000000863 -0.000001200 16 6 0.000000392 -0.000001964 -0.000001061 17 6 -0.000000073 -0.000003452 -0.000001582 18 6 0.000000447 -0.000001881 -0.000000945 19 6 0.000001305 0.000000582 0.000000307 20 6 0.000000586 -0.000001289 -0.000000756 21 6 -0.000000059 -0.000001887 -0.000000868 22 6 -0.000000060 -0.000001268 -0.000000612 23 6 0.000000824 0.000000084 -0.000000371 24 6 0.000001507 0.000000812 -0.000000316 25 6 0.000001339 0.000000039 -0.000000433 26 6 0.000000146 0.000000557 0.000000257 27 6 0.000000798 0.000001939 0.000000719 28 6 0.000000857 0.000002446 0.000000964 29 6 0.000000458 0.000001691 0.000000559 30 6 -0.000000302 0.000000289 0.000000307 31 6 -0.000000426 -0.000000283 0.000000054 32 1 -0.000003500 0.000003578 0.000002785 33 1 -0.000003026 0.000001124 0.000001503 34 1 0.000000659 0.000000667 0.000000186 35 1 0.000000242 -0.000002171 -0.000001070 36 1 -0.000000175 -0.000004241 -0.000001901 37 1 -0.000000668 -0.000003020 -0.000001189 38 1 -0.000000367 -0.000001858 -0.000000706 39 1 0.000002120 0.000001809 0.000000162 40 1 0.000001819 0.000000656 -0.000000282 41 1 0.000001225 0.000002633 0.000000829 42 1 0.000000497 0.000002092 0.000000821 43 1 -0.000000723 -0.000000383 0.000000026 44 1 -0.000002299 -0.000001051 0.000000223 45 1 -0.000001798 -0.000000693 0.000000228 46 1 0.000002912 -0.000000176 -0.000001000 47 1 0.000002978 -0.000001907 -0.000001871 48 1 0.000002605 -0.000000648 -0.000001161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004241 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000077 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 38 73 76 77 96 105 108 110 111 DE= -1.41D-10 DEPred=-1.49D-10 R= 9.47D-01 Trust test= 9.47D-01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00041 0.00213 0.00342 0.00394 0.00500 Eigenvalues --- 0.00711 0.00876 0.01017 0.01322 0.01608 Eigenvalues --- 0.01703 0.01836 0.01918 0.02064 0.02106 Eigenvalues --- 0.02150 0.02153 0.02181 0.02197 0.02205 Eigenvalues --- 0.02212 0.02218 0.02233 0.02236 0.02248 Eigenvalues --- 0.02266 0.02279 0.02301 0.02361 0.02412 Eigenvalues --- 0.02512 0.03085 0.03510 0.04382 0.04561 Eigenvalues --- 0.04987 0.05203 0.05451 0.05529 0.05663 Eigenvalues --- 0.05952 0.06033 0.06893 0.07004 0.07520 Eigenvalues --- 0.07749 0.08501 0.08879 0.09677 0.12304 Eigenvalues --- 0.13823 0.15424 0.15685 0.15801 0.15922 Eigenvalues --- 0.15969 0.15987 0.15997 0.16006 0.16011 Eigenvalues --- 0.16023 0.16048 0.16179 0.17006 0.17671 Eigenvalues --- 0.18930 0.19620 0.20293 0.21954 0.22070 Eigenvalues --- 0.22712 0.22914 0.23153 0.23824 0.24261 Eigenvalues --- 0.24340 0.24522 0.24832 0.24964 0.25047 Eigenvalues --- 0.25144 0.25270 0.25926 0.26710 0.27418 Eigenvalues --- 0.28898 0.29319 0.30308 0.30495 0.31297 Eigenvalues --- 0.33302 0.33390 0.34373 0.34558 0.34624 Eigenvalues --- 0.34661 0.34967 0.35091 0.35378 0.35488 Eigenvalues --- 0.35497 0.35512 0.35558 0.35583 0.35659 Eigenvalues --- 0.35781 0.35933 0.36096 0.36456 0.36951 Eigenvalues --- 0.38520 0.39457 0.40202 0.42545 0.42860 Eigenvalues --- 0.43330 0.44418 0.45750 0.45859 0.46450 Eigenvalues --- 0.46589 0.46948 0.47337 0.47792 0.48034 Eigenvalues --- 0.48319 0.49705 0.50219 0.51834 0.53074 Eigenvalues --- 0.53499 0.53957 0.56309 0.56778 0.60159 Eigenvalues --- 0.64452 0.70366 1.29297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.93700767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.08551450D-04 Quartic linear search produced a step of -0.08877. Iteration 1 RMS(Cart)= 0.00013093 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 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54735 R8 2.54338 0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73772 R10 2.49334 0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61008 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 -0.00000 -0.00000 -0.00001 2.92943 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00001 -0.00001 2.87997 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 -0.00000 -0.00000 2.06333 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58314 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00001 0.00001 2.71824 R33 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 -0.00000 0.00000 0.00000 1.56204 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000689 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-8.021527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962824 7.941839 6.658677 2 9 0 -2.021733 10.798179 2.891736 3 9 0 2.340181 9.548760 -0.065719 4 8 0 1.107794 8.410879 4.429581 5 7 0 1.137105 11.162328 5.060726 6 7 0 2.176179 10.890587 5.875329 7 7 0 2.718787 12.534247 4.422904 8 7 0 -0.480987 7.355535 6.489462 9 7 0 3.709274 4.232108 12.047978 10 6 0 3.097538 11.737521 5.457389 11 6 0 1.480027 12.138062 4.199456 12 6 0 -0.086331 10.389931 5.134504 13 6 0 -0.045585 9.171348 4.177173 14 6 0 -1.328642 8.303257 4.362043 15 6 0 -1.298302 7.074214 3.443668 16 6 0 -1.460433 7.856885 5.794895 17 6 0 -2.194760 7.253779 8.032031 18 6 0 -0.875185 7.013623 7.768289 19 6 0 2.936659 4.705098 11.327107 20 6 0 0.108130 6.427772 8.697575 21 6 0 -0.141921 6.379799 10.075029 22 6 0 0.780072 5.813092 10.940727 23 6 0 1.975512 5.291867 10.432130 24 6 0 2.241614 5.342772 9.059784 25 6 0 1.310211 5.908554 8.201774 26 6 0 0.055282 9.666595 2.739405 27 6 0 1.169651 9.361778 1.958943 28 6 0 1.256991 9.855251 0.666166 29 6 0 0.273909 10.652339 0.102167 30 6 0 -0.842631 10.962840 0.871989 31 6 0 -0.929607 10.468142 2.162328 32 1 0 4.073964 11.786852 5.917640 33 1 0 0.802529 12.521040 3.448423 34 1 0 0.991306 7.991087 5.300451 35 1 0 -2.195759 8.921228 4.114687 36 1 0 -2.751456 7.048007 8.934080 37 1 0 -1.055222 6.803654 10.478689 38 1 0 0.585857 5.778988 12.006686 39 1 0 3.170612 4.938282 8.674159 40 1 0 1.505655 5.945958 7.136389 41 1 0 1.963391 8.748389 2.365285 42 1 0 0.385673 11.017469 -0.911584 43 1 0 -1.644776 11.582198 0.488315 44 1 0 -0.932501 11.037408 4.898093 45 1 0 -0.174704 10.048470 6.167487 46 1 0 -0.407975 6.477765 3.652822 47 1 0 -2.184003 6.456669 3.607698 48 1 0 -1.277929 7.380565 2.395393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820185 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664633 4.225886 4.798049 0.000000 5 N 5.452927 3.849075 5.507398 2.823062 0.000000 6 N 5.976463 5.151004 6.092901 3.062775 1.347997 7 N 7.640000 5.275504 5.404092 4.426907 2.188766 8 N 2.555758 5.212421 7.465897 2.807327 4.376207 9 N 9.344708 12.640986 13.299732 9.070270 10.171809 10 C 7.251088 5.802747 5.989072 4.010239 2.081222 11 C 6.587487 3.970862 5.063207 3.752787 1.345897 12 C 4.073139 2.990394 5.799814 2.416506 1.448737 13 C 4.022417 2.864278 4.882258 1.404389 2.478593 14 C 2.841778 2.977720 5.883588 2.439747 3.839578 15 C 3.722861 3.833523 5.628297 2.923696 5.025810 16 C 1.735084 4.170683 7.187064 2.960875 4.267571 17 C 1.717396 6.246227 9.560658 5.022290 5.933527 18 C 2.539894 6.278392 8.839523 4.126923 5.347145 19 C 8.189910 11.526785 12.394084 8.040735 9.176151 20 C 3.985004 7.572618 9.566501 4.811217 6.058175 21 C 4.697757 8.640340 10.910449 6.128471 7.046398 22 C 6.072625 9.873574 11.727361 7.017899 7.957148 23 C 6.756364 10.156524 11.333973 6.819953 8.001076 24 C 6.293380 9.272670 10.048624 5.669004 7.147002 25 C 4.977371 7.950270 9.091940 4.531229 6.123585 26 C 5.238745 2.370164 3.619857 2.353997 2.965821 27 C 6.417249 3.621917 2.346136 2.648035 3.586656 28 C 7.574838 4.073365 1.342718 4.033827 4.586391 29 C 7.798146 3.615651 2.348521 4.944292 5.058904 30 C 6.863486 2.344520 3.606828 4.793030 4.637313 31 C 5.543765 1.354141 4.062139 3.677469 3.626831 32 H 8.052927 6.876852 6.619338 4.733886 3.122414 33 H 6.741862 3.354789 4.852629 4.236660 2.134845 34 H 4.181189 4.770752 5.748181 0.973760 3.183630 35 H 2.831868 2.246962 6.200349 3.357541 4.126197 36 H 2.453787 7.148861 10.638369 6.086192 6.859403 37 H 4.418925 8.628571 11.412664 6.622198 7.290998 38 H 6.772906 10.727261 12.768390 8.038145 8.805145 39 H 7.120573 9.733204 9.916229 5.859231 7.478690 40 H 4.917220 7.348714 8.096109 3.682518 5.626253 41 H 6.584173 4.512206 2.586956 2.259929 3.711503 42 H 8.830674 4.506544 2.587024 5.986971 6.021140 43 H 7.284424 2.556015 4.507960 5.759122 5.368621 44 H 4.099319 2.295458 6.129106 3.358714 2.079741 45 H 3.528849 3.834596 6.739971 2.710503 2.046080 46 H 4.207842 4.674339 5.550758 2.576401 5.129776 47 H 3.481490 4.403140 6.597215 3.915400 5.940057 48 H 4.618386 3.532660 4.883530 3.300173 5.219016 6 7 8 9 10 6 N 0.000000 7 N 2.259553 0.000000 8 N 4.464783 6.428707 0.000000 9 N 9.208003 11.315844 7.629626 0.000000 10 C 1.319421 1.359552 5.750897 10.007063 0.000000 11 C 2.202129 1.319628 5.653518 11.361028 2.087862 12 C 2.432783 3.601827 3.346524 10.006075 3.472359 13 C 3.282644 4.360186 2.972109 10.022207 4.254811 14 C 4.611734 5.855482 2.478428 10.051291 5.708329 15 C 5.705235 6.848932 3.166072 10.353142 6.717508 16 C 4.736536 6.420744 1.301188 8.886278 5.995694 17 C 6.081353 8.065488 2.308006 7.753448 7.398726 18 C 5.284408 7.388201 1.381192 6.860746 6.590750 19 C 8.280126 10.440836 6.489062 1.157717 9.161574 20 C 5.670857 7.897935 2.466489 5.386500 6.901362 21 C 6.584700 8.832180 3.731396 4.830819 7.779581 22 C 7.306732 9.561096 4.876798 3.507955 8.398601 23 C 7.221521 9.440091 5.083084 2.596149 8.219090 24 C 6.397131 8.570044 4.250921 3.509545 7.389362 25 C 5.566229 7.756529 2.869522 4.833143 6.686033 26 C 3.978742 4.260500 4.437512 11.381338 4.575095 27 C 4.323013 4.305286 5.222569 11.599648 4.647583 28 C 5.390010 4.840139 6.571143 12.929775 5.466842 29 C 6.083157 5.309216 7.227470 13.990122 6.150520 30 C 5.843959 5.268968 6.685765 13.817574 6.095159 31 C 4.859089 4.763378 5.349175 12.575111 5.355991 32 H 2.099206 2.151590 6.380527 9.735923 1.080589 33 H 3.230351 2.149845 6.130072 12.292596 3.149113 34 H 3.184575 4.939087 1.996327 8.188187 4.300769 35 H 5.108041 6.107509 3.321354 10.945062 6.144375 36 H 6.957224 8.965104 3.350486 7.704978 8.263755 37 H 6.952402 9.151796 4.067953 5.637015 8.173243 38 H 8.139478 10.377700 5.836387 3.485725 9.203583 39 H 6.652239 8.716421 4.893893 3.488767 7.522141 40 H 5.146770 7.227741 2.520352 5.649507 6.236612 41 H 4.117609 4.374601 4.992381 10.825870 4.447730 42 H 7.020271 6.016710 8.302792 15.001257 6.959634 43 H 6.640629 5.952149 7.431881 14.707668 6.870616 44 H 3.261969 3.974699 4.036398 10.907751 4.128460 45 H 2.514194 4.194633 2.729354 9.137589 3.750293 46 H 5.575877 6.859347 2.970243 9.616308 6.573440 47 H 6.619137 7.851042 3.465947 10.531749 7.694376 48 H 6.030015 6.829713 4.170988 11.311825 6.892285 11 12 13 14 15 11 C 0.000000 12 C 2.526610 0.000000 13 C 3.336072 1.550189 0.000000 14 C 4.756132 2.548380 1.560127 0.000000 15 C 5.825194 3.914304 2.550550 1.534562 0.000000 16 C 5.433250 2.956449 2.519252 1.506546 2.483370 17 C 7.214494 4.761994 4.812064 3.914125 4.678564 18 C 6.674089 4.354143 4.270846 3.670325 4.345693 19 C 10.400680 8.933315 8.942188 8.924778 9.257226 20 C 7.397472 5.332165 5.290073 4.937468 5.477178 21 C 8.385146 6.363414 6.525851 6.143794 6.767155 22 C 9.270378 7.443811 7.596397 7.343478 7.881368 23 C 9.271576 7.635855 7.632803 7.538690 7.920431 24 C 8.389206 6.804481 6.612803 6.601512 6.860733 25 C 7.406359 5.607246 5.355504 5.238480 5.550016 26 C 3.204653 2.505947 1.524015 2.531184 3.008092 27 C 3.581060 3.566340 2.536456 3.624476 3.678063 28 C 4.212494 4.696429 3.806783 4.770083 4.688091 29 C 4.522153 5.052034 4.347538 5.121807 5.142028 30 C 4.224681 4.366836 3.843042 4.414756 4.684291 31 C 3.569994 3.090479 2.553971 3.112026 3.646439 32 H 3.131136 4.457886 5.180807 6.613884 7.562455 33 H 1.081539 2.859121 3.531403 4.813137 5.837930 34 H 4.318384 2.635013 1.931298 2.521947 3.087167 35 H 4.885346 2.765285 2.165575 1.093145 2.160360 36 H 8.138229 5.719101 5.870134 4.950108 5.679522 37 H 8.620450 6.508489 6.806941 6.303723 7.044417 38 H 10.108917 8.302982 8.556173 8.275132 8.863010 39 H 8.643951 7.270303 6.963164 7.082421 7.203571 40 H 6.853349 5.127461 4.643969 4.613794 4.771932 41 H 3.884290 3.816359 2.738215 3.875909 3.821572 42 H 5.345659 6.096867 5.430433 6.173894 6.111731 43 H 4.883231 5.043543 4.687994 5.084994 5.401488 44 H 2.742230 1.091384 2.188270 2.814225 4.237460 45 H 3.313258 1.091540 2.178845 2.763507 4.186629 46 H 5.991855 4.195698 2.767971 2.164034 1.091870 47 H 6.786274 4.711890 3.502373 2.170383 1.092123 48 H 5.787464 4.240155 2.810750 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430587 0.000000 18 C 2.224386 1.366936 0.000000 19 C 7.737800 6.609445 5.703037 0.000000 20 C 3.595596 2.535456 1.474348 4.228785 0.000000 21 C 4.715910 3.025199 2.502091 3.721556 1.400787 22 C 5.972984 4.402921 3.774322 2.455160 2.420964 23 C 6.315773 5.196224 4.264618 1.438432 2.790354 24 C 5.539442 4.938587 3.764855 2.455701 2.420780 25 C 4.155181 3.758093 2.486974 3.723083 1.400145 26 C 3.861148 6.236687 5.761398 10.327992 6.781782 27 C 4.888412 7.255710 6.591183 10.609877 7.425927 28 C 6.138543 8.540387 7.941106 11.958303 8.807441 29 C 6.574926 8.973700 8.563299 12.979183 9.578909 30 C 5.853515 8.176283 7.947096 12.757425 9.094537 31 C 4.505106 6.810738 6.585094 11.495819 7.753125 32 H 6.788906 8.019744 7.120582 8.983709 7.223269 33 H 5.690454 7.598503 7.197750 11.301200 8.072404 34 H 2.504697 4.261006 3.244911 7.134613 3.842448 35 H 2.120525 4.257461 4.328011 9.804921 5.703340 36 H 3.489342 1.079789 2.209218 6.600792 2.935618 37 H 4.817823 2.736292 2.724476 4.588994 2.160333 38 H 6.862311 5.069982 4.650051 2.672328 3.405783 39 H 6.185062 5.878867 4.636390 2.673433 3.405573 40 H 3.774776 4.025624 2.684698 4.598872 2.150006 41 H 4.927431 7.185826 6.345028 9.879763 6.994652 42 H 7.640305 10.040531 9.641615 14.004968 10.652619 43 H 6.486272 8.714663 8.629146 13.629507 9.850519 44 H 3.346444 5.072545 4.942889 9.818389 6.063639 45 H 2.568067 3.920134 3.501933 8.053190 4.426149 46 H 2.756468 4.792941 4.176422 8.557078 5.071332 47 H 2.695921 4.495579 4.397013 9.427538 5.582254 48 H 3.437557 5.712122 5.400450 10.232126 6.522766 21 22 23 24 25 21 C 0.000000 22 C 1.385878 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790588 2.428013 1.398832 0.000000 25 C 2.416576 2.791419 2.407782 1.387012 0.000000 26 C 8.040728 9.090462 9.055581 7.963837 6.747977 27 C 8.745472 9.665267 9.434431 8.229427 7.135647 28 C 10.127310 11.051384 10.803462 9.580437 8.506740 29 C 10.857509 11.880610 11.761728 10.597277 9.443572 30 C 10.304912 11.425085 11.467265 10.398930 9.160038 31 C 8.941243 10.082300 10.179546 9.159747 7.891865 32 H 8.018341 8.471536 8.183455 7.399779 6.885491 33 H 9.083983 10.056425 10.119733 9.224200 8.159477 34 H 5.164983 6.049875 5.881206 4.765441 3.585571 35 H 6.797264 8.069132 8.395347 7.546497 6.170276 36 H 2.925396 4.245390 5.260457 5.277724 4.281560 37 H 1.084764 2.136117 3.387184 3.875124 3.403060 38 H 2.149868 1.084044 2.155843 3.408232 3.875414 39 H 3.874698 3.408417 2.154935 1.084139 2.150737 40 H 3.396812 3.875191 3.392713 2.145907 1.083809 41 H 8.335629 9.140810 8.776199 7.516113 6.523489 42 H 11.937002 12.950612 12.805856 11.622172 10.488521 43 H 11.010387 12.182585 12.310735 11.291791 10.020959 44 H 7.008495 8.169443 8.490780 7.734568 6.499938 45 H 5.359954 6.452429 6.740614 6.028894 4.845843 46 H 6.428463 7.413960 7.283295 6.127298 4.895828 47 H 6.782506 7.935568 8.076583 7.110000 5.797887 48 H 7.827442 8.928329 8.918333 7.807297 6.525285 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403750 1.386512 0.000000 29 C 2.823918 2.432184 1.385603 0.000000 30 C 2.444124 2.791801 2.382757 1.391294 0.000000 31 C 1.394812 2.381658 2.719439 2.393041 1.384654 32 H 5.544950 5.476066 6.264535 7.038982 7.092990 33 H 3.034624 3.512018 3.879938 3.868968 3.431115 34 H 3.200379 3.616114 5.002228 5.883798 5.639674 35 H 2.741196 4.020859 4.968518 5.019594 4.063770 36 H 7.287577 8.329535 9.607635 10.007334 9.163343 37 H 8.326234 9.169522 10.533004 11.146801 10.470564 38 H 10.063672 10.683368 12.069537 12.867184 12.365047 39 H 8.202655 8.286452 9.589916 10.701420 10.643087 40 H 5.939714 6.211818 7.563610 8.552632 8.362194 41 H 2.150337 1.082304 2.147359 3.406036 3.873951 42 H 3.906883 3.405269 2.144584 1.083283 2.166299 43 H 3.409858 3.874792 3.381454 2.166818 1.083626 44 H 2.741310 3.983138 4.909234 4.960304 4.027798 45 H 3.456946 4.471094 5.687848 6.111794 5.415211 46 H 3.349265 3.698062 4.806208 5.522607 5.295079 47 H 4.008984 4.733397 5.660689 5.994474 5.439574 48 H 2.668657 3.179048 3.942095 4.286210 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393519 0.000000 33 H 2.978041 4.163935 0.000000 34 H 4.435484 4.928644 4.897563 0.000000 35 H 2.794242 7.125438 4.732049 3.525419 0.000000 36 H 7.802120 8.839791 8.525100 5.301030 5.200414 37 H 9.088790 8.481979 9.250102 5.693191 6.803342 38 H 11.008913 9.237846 10.897067 7.073285 8.938384 39 H 9.476027 7.437563 9.508647 5.044889 8.090154 40 H 7.149961 6.495968 7.571472 2.796029 5.628800 41 H 3.371674 5.128937 4.093127 3.183340 4.515397 42 H 3.388313 7.799599 4.630784 6.936509 6.026726 43 H 2.134223 7.888184 3.953855 6.557565 4.531546 44 H 2.794366 5.163897 2.704263 3.625327 2.586071 45 H 4.097231 4.597344 3.802881 2.518761 3.093433 46 H 4.291478 7.307776 6.166707 2.638714 3.062679 47 H 4.444605 8.538667 6.761755 3.911833 2.516193 48 H 3.115891 7.775882 5.644614 3.736512 2.484356 36 37 38 39 40 36 H 0.000000 37 H 2.307105 0.000000 38 H 4.710517 2.465330 0.000000 39 H 6.292010 4.959195 4.300405 0.000000 40 H 4.750705 4.297057 4.959203 2.480369 0.000000 41 H 8.262575 8.872505 10.181923 7.468346 5.552169 42 H 11.069567 12.229911 13.941430 11.687552 9.578333 43 H 9.649589 11.090068 13.089149 11.590411 9.267649 44 H 5.959287 7.005910 8.971537 8.263991 6.072680 45 H 4.826641 5.467229 7.273456 6.602164 4.537949 46 H 5.805925 6.864226 8.441744 6.355323 4.009993 47 H 5.389066 6.971733 8.869858 7.526383 5.130894 48 H 6.710909 8.106916 9.920469 8.073238 5.681856 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476708 5.957377 4.500031 0.000000 45 H 4.551748 7.167024 6.063533 1.778656 0.000000 46 H 3.526594 6.486339 6.131804 4.755647 4.373545 47 H 4.898617 6.915782 6.024314 4.920828 4.846735 48 H 3.518240 5.189484 4.628741 4.444696 4.750107 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775668 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363052 0.0722624 0.0650256 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9446608048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000258 0.000032 -0.000007 Rot= 1.000000 -0.000000 -0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3519 3377. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2587 2469. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 -0.000001002 -0.000005804 -0.000001846 2 9 -0.000001619 -0.000001655 0.000000135 3 9 0.000001191 0.000003790 0.000001784 4 8 -0.000000185 0.000000743 0.000001873 5 7 -0.000004975 -0.000001992 0.000001534 6 7 -0.000002188 0.000004420 -0.000001545 7 7 -0.000002639 0.000002184 0.000004218 8 7 0.000003473 -0.000002103 -0.000000966 9 7 0.000002637 0.000000501 0.000001267 10 6 0.000000964 0.000002777 0.000003966 11 6 -0.000005054 0.000001773 0.000000851 12 6 -0.000001074 0.000001840 0.000000757 13 6 0.000000798 -0.000002349 0.000001305 14 6 0.000000687 -0.000000058 -0.000001262 15 6 0.000002137 -0.000001754 -0.000001722 16 6 0.000000202 0.000000218 -0.000000299 17 6 0.000000233 -0.000001820 -0.000000535 18 6 -0.000000371 -0.000002063 -0.000003355 19 6 -0.000002223 0.000002696 -0.000002479 20 6 -0.000000444 -0.000001272 -0.000000394 21 6 -0.000000596 -0.000001380 0.000000237 22 6 0.000000460 -0.000001677 0.000000290 23 6 0.000002027 -0.000000679 0.000000610 24 6 0.000002089 0.000000501 -0.000000463 25 6 0.000002527 -0.000000660 -0.000001023 26 6 0.000000039 0.000001539 -0.000000056 27 6 0.000000319 0.000002236 0.000000416 28 6 0.000002091 0.000002403 -0.000000929 29 6 -0.000000822 0.000001560 0.000001995 30 6 -0.000000256 0.000000453 -0.000000583 31 6 0.000000596 -0.000000499 -0.000000947 32 1 -0.000003386 0.000003519 0.000003128 33 1 -0.000003811 0.000001128 0.000001522 34 1 -0.000000169 0.000000927 -0.000000619 35 1 0.000000583 -0.000002256 -0.000001340 36 1 -0.000000025 -0.000004195 -0.000001725 37 1 -0.000000497 -0.000002921 -0.000001447 38 1 -0.000000540 -0.000001695 -0.000001022 39 1 0.000001955 0.000001915 0.000000081 40 1 0.000001638 0.000000654 -0.000000219 41 1 0.000001196 0.000002353 0.000000903 42 1 0.000000727 0.000002163 0.000000633 43 1 -0.000000577 -0.000000344 0.000000227 44 1 -0.000001734 -0.000001632 0.000000278 45 1 -0.000003380 -0.000001133 0.000000251 46 1 0.000003235 -0.000000317 -0.000000849 47 1 0.000003355 -0.000001594 -0.000001661 48 1 0.000002410 -0.000000441 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005804 RMS 0.000001908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003632 RMS 0.000000718 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= 6.41D-10 DEPred=-8.02D-11 R=-7.99D+00 Trust test=-7.99D+00 RLast= 5.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00201 0.00363 0.00487 0.00497 Eigenvalues --- 0.00724 0.00883 0.00983 0.01357 0.01625 Eigenvalues --- 0.01697 0.01835 0.01914 0.02067 0.02107 Eigenvalues --- 0.02150 0.02154 0.02183 0.02197 0.02206 Eigenvalues --- 0.02211 0.02216 0.02233 0.02234 0.02255 Eigenvalues --- 0.02263 0.02282 0.02297 0.02374 0.02400 Eigenvalues --- 0.02513 0.03096 0.03456 0.04513 0.04640 Eigenvalues --- 0.05007 0.05277 0.05441 0.05524 0.05660 Eigenvalues --- 0.05930 0.05988 0.06902 0.06956 0.07404 Eigenvalues --- 0.07522 0.08560 0.09017 0.09319 0.12408 Eigenvalues --- 0.13982 0.15324 0.15694 0.15777 0.15922 Eigenvalues --- 0.15973 0.15985 0.16000 0.16003 0.16009 Eigenvalues --- 0.16023 0.16032 0.16125 0.17182 0.17720 Eigenvalues --- 0.18975 0.19435 0.20375 0.21986 0.22145 Eigenvalues --- 0.22765 0.22930 0.23104 0.23806 0.24287 Eigenvalues --- 0.24375 0.24551 0.24724 0.24926 0.24980 Eigenvalues --- 0.25167 0.25308 0.25954 0.26739 0.27614 Eigenvalues --- 0.28313 0.29283 0.30366 0.30725 0.32031 Eigenvalues --- 0.33329 0.33977 0.34395 0.34539 0.34618 Eigenvalues --- 0.34663 0.34873 0.35049 0.35301 0.35444 Eigenvalues --- 0.35495 0.35513 0.35561 0.35578 0.35655 Eigenvalues --- 0.35766 0.35951 0.36157 0.36288 0.37004 Eigenvalues --- 0.38460 0.39175 0.40890 0.42521 0.43006 Eigenvalues --- 0.43310 0.43816 0.45594 0.45841 0.46213 Eigenvalues --- 0.46432 0.46944 0.47300 0.47742 0.48027 Eigenvalues --- 0.48377 0.49696 0.49968 0.51884 0.52591 Eigenvalues --- 0.53178 0.53914 0.54798 0.56334 0.60183 Eigenvalues --- 0.64523 0.69667 1.29494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.79572059D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10137 0.89863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012010 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 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54735 0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73772 -0.00000 -0.00000 -0.00000 -0.00001 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61008 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92943 0.00000 0.00000 0.00000 0.00001 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87997 0.00000 0.00001 0.00000 0.00001 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89991 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58314 0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00001 -0.00000 -0.00001 2.71824 R33 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 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1.93153 0.00000 -0.00001 0.00000 -0.00001 1.93153 A19 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00001 -0.00000 -0.00001 1.90478 A21 1.91374 0.00000 0.00001 -0.00000 0.00000 1.91374 A22 1.93138 -0.00000 -0.00000 0.00000 -0.00000 1.93138 A23 1.86624 0.00000 0.00001 0.00000 0.00001 1.86625 A24 1.92048 -0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90594 0.00000 -0.00000 0.00000 -0.00000 1.90593 A26 1.92521 0.00000 -0.00000 -0.00000 -0.00001 1.92520 A27 1.93742 0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92784 -0.00000 -0.00000 0.00000 -0.00000 1.92784 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91093 0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 -0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A36 1.90037 0.00000 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0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00401 0.00000 0.00000 -0.00000 0.00000 0.00401 D101 -3.10953 -0.00000 -0.00002 -0.00000 -0.00002 -3.10955 D102 0.02515 -0.00000 -0.00001 -0.00000 -0.00001 0.02513 D103 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13469 0.00000 0.00001 0.00000 0.00001 3.13470 D105 -0.02119 0.00000 0.00001 0.00000 0.00001 -0.02118 D106 3.10762 0.00000 0.00002 0.00000 0.00002 3.10764 D107 -3.13027 -0.00000 -0.00001 -0.00000 -0.00001 -3.13028 D108 -0.00145 -0.00000 -0.00000 -0.00000 -0.00001 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00623 -0.00000 -0.00001 0.00000 -0.00001 0.00622 D112 -3.13322 -0.00000 -0.00001 0.00000 -0.00001 -3.13323 D113 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D116 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13044 0.00000 0.00001 0.00000 0.00001 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00147 D123 -0.01009 0.00000 0.00001 0.00000 0.00001 -0.01007 D124 -3.13906 0.00000 0.00000 0.00000 0.00001 -3.13906 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000585 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-7.239378D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962890 7.941632 6.658580 2 9 0 -2.021687 10.798244 2.891798 3 9 0 2.340136 9.548736 -0.065754 4 8 0 1.107773 8.410796 4.429553 5 7 0 1.137143 11.162238 5.060792 6 7 0 2.176266 10.890389 5.875296 7 7 0 2.718792 12.534240 4.423066 8 7 0 -0.481001 7.355522 6.489422 9 7 0 3.709349 4.232395 12.048029 10 6 0 3.097606 11.737373 5.457419 11 6 0 1.480015 12.138090 4.199636 12 6 0 -0.086305 10.389860 5.134541 13 6 0 -0.045582 9.171305 4.177168 14 6 0 -1.328662 8.303243 4.362005 15 6 0 -1.298350 7.074227 3.443589 16 6 0 -1.460464 7.856825 5.794842 17 6 0 -2.194808 7.253619 8.031948 18 6 0 -0.875210 7.013560 7.768230 19 6 0 2.936709 4.705322 11.327141 20 6 0 0.108119 6.427774 8.697541 21 6 0 -0.141891 6.379936 10.075007 22 6 0 0.780122 5.813295 10.940728 23 6 0 1.975539 5.292009 10.432140 24 6 0 2.241601 5.342781 9.059781 25 6 0 1.310179 5.908494 8.201747 26 6 0 0.055292 9.666600 2.739413 27 6 0 1.169636 9.361759 1.958925 28 6 0 1.256972 9.855254 0.666155 29 6 0 0.273908 10.652390 0.102192 30 6 0 -0.842608 10.962916 0.872038 31 6 0 -0.929579 10.468192 2.162368 32 1 0 4.074058 11.786638 5.917623 33 1 0 0.802468 12.521176 3.448701 34 1 0 0.991268 7.990994 5.300416 35 1 0 -2.195763 8.921243 4.114665 36 1 0 -2.751507 7.047783 8.933979 37 1 0 -1.055170 6.803851 10.478652 38 1 0 0.585942 5.779298 12.006697 39 1 0 3.170584 4.938245 8.674165 40 1 0 1.505589 5.945799 7.136353 41 1 0 1.963356 8.748326 2.365240 42 1 0 0.385670 11.017538 -0.911554 43 1 0 -1.644737 11.582311 0.488393 44 1 0 -0.932454 11.037364 4.898138 45 1 0 -0.174712 10.048365 6.167510 46 1 0 -0.408018 6.477770 3.652702 47 1 0 -2.184048 6.456680 3.607624 48 1 0 -1.278005 7.380613 2.395324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820243 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664652 4.225886 4.798064 0.000000 5 N 5.453027 3.849055 5.507454 2.823075 0.000000 6 N 5.976590 5.150976 6.092862 3.062716 1.347997 7 N 7.640097 5.275471 5.404268 4.426987 2.188767 8 N 2.555761 5.212383 7.465878 2.807288 4.376123 9 N 9.344697 12.640874 13.299698 9.070193 10.171550 10 C 7.251211 5.802718 5.989101 4.010244 2.081228 11 C 6.587570 3.970837 5.063409 3.752885 1.345897 12 C 4.073237 2.990381 5.799843 2.416510 1.448734 13 C 4.022461 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977720 5.883569 2.439744 3.839577 15 C 3.722802 3.833534 5.628256 2.923691 5.025813 16 C 1.735085 4.170681 7.187052 2.960868 4.267569 17 C 1.717396 6.246237 9.560651 5.022285 5.933545 18 C 2.539891 6.278362 8.839507 4.126894 5.347085 19 C 8.189898 11.526682 12.394056 8.040663 9.175910 20 C 3.985000 7.572564 9.566485 4.811175 6.058050 21 C 4.697755 8.640230 10.910398 6.128393 7.046183 22 C 6.072622 9.873455 11.727310 7.017817 7.956902 23 C 6.756356 10.156436 11.333950 6.819890 8.000867 24 C 6.293371 9.272632 10.048639 5.668976 7.146874 25 C 4.977362 7.950254 9.091961 4.531218 6.123509 26 C 5.238779 2.370164 3.619858 2.354004 2.965828 27 C 6.417266 3.621917 2.346136 2.648049 3.586692 28 C 7.574849 4.073367 1.342717 4.033842 4.586436 29 C 7.798160 3.615651 2.348522 4.944303 5.058936 30 C 6.863514 2.344520 3.606829 4.793039 4.637328 31 C 5.543806 1.354143 4.062138 3.677473 3.626831 32 H 8.053057 6.876819 6.619327 4.733868 3.122420 33 H 6.741919 3.354771 4.852959 4.236803 2.134844 34 H 4.181198 4.770743 5.748198 0.973760 3.183628 35 H 2.831895 2.246961 6.200325 3.357538 4.126194 36 H 2.453791 7.148884 10.638364 6.086190 6.859440 37 H 4.418924 8.628422 11.412581 6.622099 7.290746 38 H 6.772905 10.727111 12.768317 8.038047 8.804854 39 H 7.120563 9.733192 9.916273 5.859226 7.478599 40 H 4.917207 7.348751 8.096170 3.682558 5.626272 41 H 6.584181 4.512205 2.586958 2.259943 3.711550 42 H 8.830684 4.506545 2.587024 5.986982 6.021176 43 H 7.284455 2.556015 4.507962 5.759129 5.368627 44 H 4.099437 2.295432 6.129118 3.358713 2.079730 45 H 3.528939 3.834570 6.740005 2.710515 2.046094 46 H 4.207799 4.674334 5.550685 2.576376 5.129764 47 H 3.481381 4.403174 6.597177 3.915382 5.940056 48 H 4.618326 3.532669 4.883504 3.300198 5.219037 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464695 6.428656 0.000000 9 N 9.207707 11.315560 7.629617 0.000000 10 C 1.319421 1.359553 5.750833 10.006751 0.000000 11 C 2.202126 1.319630 5.653465 11.360775 2.087868 12 C 2.432791 3.601823 3.346445 10.005881 3.472367 13 C 3.282605 4.360225 2.972066 10.022115 4.254807 14 C 4.611713 5.855506 2.478429 10.051285 5.708331 15 C 5.705195 6.848981 3.166115 10.353234 6.717505 16 C 4.736538 6.420760 1.301190 8.886271 5.995708 17 C 6.081408 8.065510 2.308009 7.753436 7.398777 18 C 5.284365 7.388159 1.381192 6.860739 6.590716 19 C 8.279852 10.440580 6.489054 1.157718 9.161292 20 C 5.670734 7.897827 2.466489 5.386493 6.901251 21 C 6.584498 8.831954 3.731379 4.830817 7.779370 22 C 7.306483 9.560829 4.876784 3.507953 8.398340 23 C 7.221287 9.439879 5.083080 2.596146 8.218857 24 C 6.396966 8.569943 4.250933 3.509539 7.389220 25 C 5.566127 7.756490 2.869542 4.833136 6.685961 26 C 3.978687 4.260549 4.437483 11.381258 4.575078 27 C 4.322960 4.305405 5.222547 11.599592 4.647588 28 C 5.389968 4.840275 6.571122 12.929723 5.466856 29 C 6.083120 5.309310 7.227443 13.990054 6.150522 30 C 5.843925 5.269007 6.685735 13.817489 6.095145 31 C 4.859049 4.763394 5.349143 12.575019 5.355969 32 H 2.099207 2.151594 6.380463 9.735578 1.080589 33 H 3.230348 2.149850 6.130029 12.292366 3.149119 34 H 3.184525 4.939146 1.996281 8.188120 4.300775 35 H 5.108032 6.107512 3.321350 10.945040 6.144374 36 H 6.957306 8.965140 3.350487 7.704957 8.263829 37 H 6.952184 9.151517 4.067919 5.637018 8.173003 38 H 8.139193 10.377367 5.836366 3.485726 9.203269 39 H 6.652095 8.716370 4.893915 3.488760 7.522030 40 H 5.146751 7.227817 2.520392 5.649502 6.236640 41 H 4.117555 4.374754 4.992361 10.825827 4.447752 42 H 7.020237 6.016810 8.302766 15.001193 6.959639 43 H 6.640598 5.952159 7.431849 14.707572 6.870595 44 H 3.261989 3.974660 4.036329 10.907560 4.128461 45 H 2.514257 4.194643 2.729257 9.137391 3.750339 46 H 5.575810 6.859390 2.970312 9.616440 6.573419 47 H 6.619097 7.851083 3.465984 10.531857 7.694370 48 H 6.029985 6.829787 4.171029 11.311926 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756163 2.548379 1.560126 0.000000 15 C 5.825258 3.914306 2.550549 1.534564 0.000000 16 C 5.433262 2.956446 2.519249 1.506547 2.483371 17 C 7.214499 4.762012 4.812070 3.914128 4.678553 18 C 6.674037 4.354089 4.270817 3.670323 4.345717 19 C 10.400449 8.933133 8.942102 8.924772 9.257312 20 C 7.397361 5.332062 5.290024 4.937469 5.477232 21 C 8.384922 6.363237 6.525758 6.143772 6.767211 22 C 9.270124 7.443617 7.596299 7.343460 7.881440 23 C 9.271380 7.635695 7.632728 7.538688 7.920511 24 C 8.389115 6.804385 6.612769 6.601532 6.860815 25 C 7.406322 5.607188 5.355489 5.238505 5.550084 26 C 3.204739 2.505951 1.524018 2.531181 3.008090 27 C 3.581220 3.566359 2.536461 3.624465 3.678040 28 C 4.212668 4.696453 3.806789 4.770067 4.688061 29 C 4.522283 5.052051 4.347542 5.121790 5.142001 30 C 4.224751 4.366844 3.843047 4.414746 4.684279 31 C 3.570037 3.090480 2.553975 3.112021 3.646439 32 H 3.131143 4.457894 5.180790 6.613878 7.562435 33 H 1.081539 2.859105 3.531499 4.813190 5.838040 34 H 4.318448 2.635002 1.931289 2.521942 3.087170 35 H 4.885353 2.765284 2.165575 1.093144 2.160361 36 H 8.138244 5.719136 5.870147 4.950113 5.679503 37 H 8.620169 6.508277 6.806820 6.303677 7.044456 38 H 10.108601 8.302753 8.556054 8.275103 8.863082 39 H 8.643912 7.270238 6.963154 7.082454 7.203660 40 H 6.853425 5.127480 4.644007 4.613841 4.771994 41 H 3.884473 3.816382 2.738217 3.875894 3.821541 42 H 5.345791 6.096885 5.430437 6.173877 6.111701 43 H 4.883266 5.043545 4.687996 5.084984 5.401480 44 H 2.742173 1.091383 2.188267 2.814221 4.237458 45 H 3.313247 1.091540 2.178846 2.763495 4.186622 46 H 5.991914 4.195687 2.767952 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170384 1.092123 48 H 5.787556 4.240168 2.810768 2.172935 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025208 2.502091 3.721551 1.400788 22 C 5.972971 4.402924 3.774321 2.455155 2.420963 23 C 6.315769 5.196213 4.264613 1.438428 2.790350 24 C 5.539453 4.938570 3.764853 2.455698 2.420779 25 C 4.155196 3.758075 2.486973 3.723078 1.400146 26 C 3.861146 6.236694 5.761376 10.327919 6.781745 27 C 4.888406 7.255711 6.591166 10.609827 7.425903 28 C 6.138534 8.540385 7.941089 11.958258 8.807419 29 C 6.574914 8.973697 8.563276 12.979122 9.578877 30 C 5.853507 8.176285 7.947072 12.757347 9.094498 31 C 4.505102 6.810746 6.585069 11.495735 7.753082 32 H 6.788921 8.019807 7.120553 8.983401 7.223160 33 H 5.690466 7.598484 7.197692 11.300990 8.072297 34 H 2.504686 4.260994 3.244877 7.134550 3.842404 35 H 2.120530 4.257473 4.328008 9.804901 5.703334 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817789 2.736316 2.724472 4.588993 2.160332 38 H 6.862291 5.069992 4.650050 2.672326 3.405782 39 H 6.185081 5.878846 4.636389 2.673430 3.405574 40 H 3.774804 4.025596 2.684695 4.598869 2.150007 41 H 4.927423 7.185824 6.345012 9.879725 6.994634 42 H 7.640292 10.040526 9.641593 14.004910 10.652589 43 H 6.486263 8.714664 8.629119 13.629420 9.850476 44 H 3.346446 5.072576 4.942844 9.818210 6.063544 45 H 2.568051 3.920143 3.501863 8.053001 4.426028 46 H 2.756483 4.792948 4.176471 8.557206 5.071419 47 H 2.695904 4.495539 4.397024 9.427637 5.582304 48 H 3.437556 5.712108 5.400472 10.232221 6.522820 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040646 9.090374 9.055520 7.963819 6.747977 27 C 8.745408 9.665201 9.434390 8.229426 7.135659 28 C 10.127248 11.051319 10.803425 9.580441 8.506756 29 C 10.857431 11.880528 11.761678 10.597272 9.443580 30 C 10.304822 11.424989 11.467201 10.398914 9.160039 31 C 8.941150 10.082200 10.179475 9.159723 7.891861 32 H 8.018135 8.471270 8.183206 7.399618 6.885407 33 H 9.083753 10.056173 10.119554 9.224135 8.159459 34 H 5.164908 6.049800 5.881148 4.765416 3.585559 35 H 6.797229 8.069100 8.395332 7.546507 6.170294 36 H 2.925416 4.245398 5.260437 5.277688 4.281522 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335578 9.140758 8.776170 7.516119 6.523505 42 H 11.936926 12.950533 12.805809 11.622171 10.488532 43 H 11.010288 12.182479 12.310662 11.291769 10.020957 44 H 7.008324 8.169253 8.490624 7.734479 6.499888 45 H 5.359755 6.452219 6.740442 6.028790 4.845776 46 H 6.428561 7.414076 7.283416 6.127412 4.895926 47 H 6.782576 7.935658 8.076673 7.110074 5.797939 48 H 7.827493 8.928398 8.918420 7.807392 6.525365 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544913 5.476039 6.264513 7.038956 7.092958 33 H 3.034792 3.512288 3.880242 3.869220 3.431275 34 H 3.200382 3.616127 5.002243 5.883806 5.639677 35 H 2.741190 4.020843 4.968498 5.019570 4.063753 36 H 7.287590 8.329540 9.607638 10.007337 9.163355 37 H 8.326120 9.169428 10.532908 11.146687 10.470437 38 H 10.063561 10.683279 12.069448 12.867076 12.364922 39 H 8.202663 8.286479 9.589949 10.701445 10.643100 40 H 5.939764 6.211876 7.563670 8.552687 8.362245 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166819 1.083626 44 H 2.741300 3.983141 4.909241 4.960304 4.027791 45 H 3.456949 4.471117 5.687874 6.111808 5.415212 46 H 3.349237 3.698008 4.806147 5.522554 5.295045 47 H 4.008992 4.733379 5.660667 5.994462 5.439582 48 H 2.668673 3.179045 3.942078 4.286189 3.916997 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978151 4.163943 0.000000 34 H 4.435483 4.928636 4.897657 0.000000 35 H 2.794233 7.125433 4.732062 3.525413 0.000000 36 H 7.802137 8.839881 8.525083 5.301019 5.200433 37 H 9.088661 8.481753 9.249801 5.693096 6.803281 38 H 11.008785 9.237527 10.896747 7.073195 8.938337 39 H 9.476031 7.437424 9.508643 5.044887 8.090179 40 H 7.150008 6.495979 7.571574 2.796071 5.628843 41 H 3.371672 5.128921 4.093403 3.183358 4.515381 42 H 3.388311 7.799575 4.631034 6.936518 6.026701 43 H 2.134222 7.888149 3.953948 6.557564 4.531530 44 H 2.794353 5.163905 2.704167 3.625314 2.586068 45 H 4.097224 4.597399 3.802841 2.518757 3.093417 46 H 4.291456 7.307732 6.166818 2.638714 3.062679 47 H 4.444624 8.538643 6.761851 3.911814 2.516207 48 H 3.115897 7.775875 5.644764 3.736539 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307179 0.000000 38 H 4.710542 2.465335 0.000000 39 H 6.291964 4.959199 4.300408 0.000000 40 H 4.750652 4.297058 4.959206 2.480371 0.000000 41 H 8.262574 8.872426 10.181851 7.468377 5.552228 42 H 11.069569 12.229798 13.941322 11.687581 9.578390 43 H 9.649602 11.089930 13.089011 11.590419 9.267696 44 H 5.959340 7.005699 8.971309 8.263931 6.072700 45 H 4.826667 5.466993 7.273213 6.602094 4.537963 46 H 5.805923 6.864308 8.441863 6.355440 4.010076 47 H 5.389014 6.971795 8.869956 7.526458 5.130920 48 H 6.710887 8.106942 9.920534 8.073348 5.681940 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476716 5.957379 4.500019 0.000000 45 H 4.551780 7.167041 6.063526 1.778651 0.000000 46 H 3.526528 6.486283 6.131776 4.755633 4.373538 47 H 4.898583 6.915767 6.024330 4.920831 4.846715 48 H 3.518234 5.189459 4.628731 4.444695 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722637 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9462814477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000239 -0.000037 0.000015 Rot= 1.000000 0.000001 0.000003 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2032 90. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2093 289. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000003589 -0.000001727 2 9 -0.000001029 -0.000001494 -0.000000520 3 9 0.000001668 0.000003758 0.000001217 4 8 0.000000424 0.000000908 0.000000159 5 7 -0.000001883 0.000001076 0.000001141 6 7 -0.000002774 0.000001428 0.000001647 7 7 -0.000003442 0.000002902 0.000002119 8 7 0.000000621 -0.000001236 -0.000000665 9 7 0.000001184 0.000001284 0.000000212 10 6 -0.000003664 0.000002704 0.000002387 11 6 -0.000002882 0.000001603 0.000001891 12 6 -0.000001934 -0.000000431 0.000000676 13 6 0.000000048 0.000000362 0.000000032 14 6 0.000000466 -0.000001667 -0.000000937 15 6 0.000002678 -0.000000889 -0.000001156 16 6 0.000000813 -0.000001917 -0.000001027 17 6 0.000000047 -0.000003349 -0.000001601 18 6 0.000000451 -0.000001867 -0.000001268 19 6 0.000001226 0.000000555 0.000000178 20 6 0.000000607 -0.000001301 -0.000000734 21 6 -0.000000077 -0.000001883 -0.000000991 22 6 0.000000193 -0.000001351 -0.000000559 23 6 0.000000668 0.000000228 -0.000000404 24 6 0.000001635 0.000000687 -0.000000108 25 6 0.000001153 0.000000142 -0.000000402 26 6 0.000000166 0.000000528 0.000000479 27 6 0.000000951 0.000002002 0.000000498 28 6 0.000000862 0.000002425 0.000001076 29 6 0.000000302 0.000001682 0.000000671 30 6 -0.000000222 0.000000309 0.000000074 31 6 -0.000000531 -0.000000173 0.000000181 32 1 -0.000003520 0.000003627 0.000002775 33 1 -0.000003055 0.000001017 0.000001441 34 1 0.000000635 0.000000852 0.000000118 35 1 0.000000221 -0.000002189 -0.000001041 36 1 -0.000000115 -0.000004218 -0.000001900 37 1 -0.000000652 -0.000002991 -0.000001242 38 1 -0.000000319 -0.000001867 -0.000000768 39 1 0.000002052 0.000001810 0.000000216 40 1 0.000001747 0.000000659 -0.000000251 41 1 0.000001277 0.000002593 0.000000852 42 1 0.000000499 0.000002081 0.000000835 43 1 -0.000000688 -0.000000407 0.000000027 44 1 -0.000002165 -0.000001085 0.000000184 45 1 -0.000001817 -0.000000608 0.000000236 46 1 0.000002808 -0.000000177 -0.000001035 47 1 0.000002852 -0.000001936 -0.000001857 48 1 0.000002592 -0.000000595 -0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000083 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 25 38 39 65 73 76 77 96 105 108 110 112 113 DE= -6.18D-10 DEPred=-7.24D-10 R= 8.54D-01 Trust test= 8.54D-01 RLast= 5.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00098 0.00241 0.00322 0.00377 0.00497 Eigenvalues --- 0.00698 0.00887 0.00986 0.01325 0.01629 Eigenvalues --- 0.01742 0.01835 0.01905 0.02044 0.02106 Eigenvalues --- 0.02149 0.02153 0.02179 0.02200 0.02206 Eigenvalues --- 0.02212 0.02218 0.02233 0.02237 0.02247 Eigenvalues --- 0.02264 0.02280 0.02298 0.02362 0.02430 Eigenvalues --- 0.02511 0.02971 0.03413 0.04251 0.04494 Eigenvalues --- 0.04683 0.05030 0.05208 0.05464 0.05534 Eigenvalues --- 0.05667 0.05936 0.06822 0.06955 0.07340 Eigenvalues --- 0.07721 0.08522 0.08834 0.09442 0.12504 Eigenvalues --- 0.14365 0.14964 0.15710 0.15788 0.15920 Eigenvalues --- 0.15977 0.15988 0.16000 0.16007 0.16009 Eigenvalues --- 0.16016 0.16025 0.16139 0.16916 0.17533 Eigenvalues --- 0.18971 0.19479 0.19973 0.21957 0.22059 Eigenvalues --- 0.22583 0.22825 0.23010 0.23721 0.24264 Eigenvalues --- 0.24330 0.24539 0.24802 0.24871 0.24935 Eigenvalues --- 0.25094 0.25290 0.25929 0.26486 0.27482 Eigenvalues --- 0.28824 0.29105 0.30336 0.30519 0.31303 Eigenvalues --- 0.33259 0.33557 0.34264 0.34540 0.34569 Eigenvalues --- 0.34670 0.34812 0.34979 0.35170 0.35409 Eigenvalues --- 0.35466 0.35495 0.35555 0.35567 0.35642 Eigenvalues --- 0.35678 0.35915 0.36081 0.36206 0.36942 Eigenvalues --- 0.38286 0.38808 0.40067 0.42528 0.43067 Eigenvalues --- 0.43204 0.43873 0.45347 0.45837 0.46237 Eigenvalues --- 0.46551 0.46915 0.47310 0.47454 0.47972 Eigenvalues --- 0.48111 0.49117 0.49772 0.51490 0.51788 Eigenvalues --- 0.53142 0.53837 0.54520 0.56274 0.60345 Eigenvalues --- 0.64502 0.70912 1.29442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-8.16360101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86244 0.13756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89991 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56203 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00001 1.91841 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93138 -0.00000 0.00000 -0.00001 -0.00001 1.93137 A23 1.86625 -0.00000 -0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92521 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92784 -0.00000 0.00000 -0.00001 -0.00001 1.92783 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88704 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 -0.00000 0.00000 0.00000 1.98768 A40 2.13498 -0.00000 -0.00000 0.00000 0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 -0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 -0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 0.00000 2.09766 A53 2.07997 0.00000 -0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 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-0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 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 0.000049 0.000004 NO Predicted change in Energy=-2.610309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962862 7.941718 6.658607 2 9 0 -2.021699 10.798209 2.891777 3 9 0 2.340171 9.548771 -0.065734 4 8 0 1.107775 8.410794 4.429556 5 7 0 1.137120 11.162246 5.060782 6 7 0 2.176243 10.890418 5.875291 7 7 0 2.718736 12.534295 4.423074 8 7 0 -0.480999 7.355503 6.489416 9 7 0 3.709328 4.232318 12.048005 10 6 0 3.097563 11.737431 5.457425 11 6 0 1.479972 12.138113 4.199633 12 6 0 -0.086318 10.389851 5.134535 13 6 0 -0.045583 9.171298 4.177164 14 6 0 -1.328656 8.303222 4.361999 15 6 0 -1.298322 7.074197 3.443599 16 6 0 -1.460456 7.856827 5.794842 17 6 0 -2.194782 7.253703 8.031975 18 6 0 -0.875199 7.013584 7.768238 19 6 0 2.936694 4.705260 11.327120 20 6 0 0.108124 6.427776 8.697542 21 6 0 -0.141859 6.379980 10.075014 22 6 0 0.780148 5.813319 10.940728 23 6 0 1.975531 5.291968 10.432126 24 6 0 2.241566 5.342698 9.059761 25 6 0 1.310149 5.908432 8.201734 26 6 0 0.055296 9.666593 2.739410 27 6 0 1.169653 9.361769 1.958932 28 6 0 1.256994 9.855270 0.666166 29 6 0 0.273925 10.652394 0.102194 30 6 0 -0.842603 10.962901 0.872029 31 6 0 -0.929580 10.468173 2.162358 32 1 0 4.074010 11.786720 5.917635 33 1 0 0.802420 12.521181 3.448694 34 1 0 0.991269 7.990992 5.300418 35 1 0 -2.195763 8.921209 4.114647 36 1 0 -2.751472 7.047909 8.934022 37 1 0 -1.055111 6.803945 10.478669 38 1 0 0.585989 5.779354 12.006702 39 1 0 3.170522 4.938111 8.674134 40 1 0 1.505537 5.945704 7.136335 41 1 0 1.963378 8.748347 2.365253 42 1 0 0.385692 11.017545 -0.911549 43 1 0 -1.644737 11.582286 0.488377 44 1 0 -0.932474 11.037346 4.898130 45 1 0 -0.174717 10.048361 6.167507 46 1 0 -0.408000 6.477736 3.652743 47 1 0 -2.184028 6.456657 3.607616 48 1 0 -1.277946 7.380571 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820201 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664632 4.225887 4.798064 0.000000 5 N 5.452954 3.849057 5.507430 2.823083 0.000000 6 N 5.976522 5.150978 6.092836 3.062729 1.347996 7 N 7.640022 5.275470 5.404263 4.427019 2.188766 8 N 2.555762 5.212388 7.465883 2.807288 4.376140 9 N 9.344697 12.640890 13.299697 9.070199 10.171600 10 C 7.251139 5.802717 5.989086 4.010272 2.081225 11 C 6.587492 3.970835 5.063396 3.752905 1.345897 12 C 4.073163 2.990388 5.799833 2.416510 1.448736 13 C 4.022430 2.864279 4.882263 1.404387 2.478597 14 C 2.841782 2.977720 5.883579 2.439740 3.839579 15 C 3.722844 3.833542 5.628283 2.923680 5.025814 16 C 1.735085 4.170673 7.187058 2.960861 4.267557 17 C 1.717396 6.246208 9.560650 5.022267 5.933487 18 C 2.539891 6.278353 8.839508 4.126885 5.347069 19 C 8.189898 11.526695 12.394054 8.040667 9.175955 20 C 3.985000 7.572564 9.566485 4.811171 6.058058 21 C 4.697757 8.640222 10.910384 6.128376 7.046161 22 C 6.072624 9.873453 11.727296 7.017804 7.956898 23 C 6.756355 10.156445 11.333948 6.819892 8.000902 24 C 6.293370 9.272651 10.048653 5.668994 7.146942 25 C 4.977360 7.950269 9.091977 4.531236 6.123568 26 C 5.238757 2.370164 3.619858 2.354004 2.965820 27 C 6.417255 3.621917 2.346136 2.648049 3.586676 28 C 7.574841 4.073366 1.342718 4.033841 4.586414 29 C 7.798148 3.615650 2.348522 4.944303 5.058918 30 C 6.863493 2.344520 3.606829 4.793039 4.637315 31 C 5.543778 1.354142 4.062138 3.677474 3.626824 32 H 8.052990 6.876819 6.619313 4.733899 3.122417 33 H 6.741838 3.354764 4.852948 4.236816 2.134843 34 H 4.181179 4.770744 5.748199 0.973760 3.183639 35 H 2.831886 2.246962 6.200332 3.357537 4.126200 36 H 2.453791 7.148849 10.638362 6.086169 6.859367 37 H 4.418926 8.628404 11.412556 6.622070 7.290691 38 H 6.772907 10.727105 12.768295 8.038027 8.804833 39 H 7.120561 9.733219 9.916297 5.859257 7.478696 40 H 4.917203 7.348773 8.096202 3.682599 5.626363 41 H 6.584177 4.512206 2.586957 2.259944 3.711534 42 H 8.830674 4.506544 2.587024 5.986983 6.021156 43 H 7.284431 2.556015 4.507961 5.759129 5.368617 44 H 4.099350 2.295441 6.129111 3.358713 2.079730 45 H 3.528863 3.834581 6.739996 2.710514 2.046093 46 H 4.207824 4.674353 5.550745 2.576378 5.129776 47 H 3.481456 4.403163 6.597200 3.915380 5.940057 48 H 4.618371 3.532687 4.883514 3.300165 5.219026 6 7 8 9 10 6 N 0.000000 7 N 2.259550 0.000000 8 N 4.464718 6.428683 0.000000 9 N 9.207771 11.315639 7.629615 0.000000 10 C 1.319421 1.359553 5.750861 10.006834 0.000000 11 C 2.202127 1.319629 5.653483 11.360834 2.087866 12 C 2.432790 3.601825 3.346453 10.005909 3.472366 13 C 3.282609 4.360239 2.972071 10.022127 4.254817 14 C 4.611719 5.855518 2.478427 10.051280 5.708341 15 C 5.705196 6.848999 3.166094 10.353194 6.717517 16 C 4.736531 6.420756 1.301190 8.886269 5.995705 17 C 6.081352 8.065449 2.308009 7.753436 7.398718 18 C 5.284353 7.388149 1.381191 6.860738 6.590707 19 C 8.279910 10.440649 6.489052 1.157718 9.161366 20 C 5.670748 7.897844 2.466488 5.386493 6.901270 21 C 6.584476 8.831932 3.731377 4.830816 7.779348 22 C 7.306481 9.560829 4.876782 3.507951 8.398341 23 C 7.221334 9.439934 5.083077 2.596146 8.218917 24 C 6.397055 8.570043 4.250931 3.509540 7.389328 25 C 5.566206 7.756575 2.869540 4.833137 6.686054 26 C 3.978682 4.260558 4.437487 11.381267 4.575080 27 C 4.322945 4.305412 5.222551 11.599595 4.647586 28 C 5.389947 4.840270 6.571125 12.929725 5.466843 29 C 6.083101 5.309299 7.227448 13.990060 6.150507 30 C 5.843912 5.268997 6.685740 13.817498 6.095134 31 C 4.859043 4.763393 5.349147 12.575030 5.355965 32 H 2.099207 2.151592 6.380495 9.735678 1.080589 33 H 3.230348 2.149849 6.130040 12.292417 3.149117 34 H 3.184543 4.939178 1.996280 8.188126 4.300806 35 H 5.108042 6.107522 3.321352 10.945043 6.144384 36 H 6.957233 8.965058 3.350487 7.704957 8.263749 37 H 6.952122 9.151452 4.067919 5.637016 8.172935 38 H 8.139170 10.377343 5.836365 3.485724 9.203244 39 H 6.652223 8.716515 4.893912 3.488763 7.522186 40 H 5.146870 7.227943 2.520389 5.649504 6.236776 41 H 4.117541 4.374768 4.992366 10.825828 4.447755 42 H 7.020216 6.016796 8.302770 15.001197 6.959620 43 H 6.640588 5.952147 7.431854 14.707584 6.870583 44 H 3.261986 3.974653 4.036334 10.907586 4.128453 45 H 2.514253 4.194638 2.729271 9.137419 3.750332 46 H 5.575822 6.859431 2.970272 9.616377 6.573449 47 H 6.619105 7.851098 3.465978 10.531832 7.694385 48 H 6.029972 6.829794 4.171005 11.311874 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336137 1.550191 0.000000 14 C 4.756168 2.548379 1.560127 0.000000 15 C 5.825268 3.914305 2.550550 1.534562 0.000000 16 C 5.433251 2.956429 2.519243 1.506546 2.483373 17 C 7.214438 4.761953 4.812047 3.914127 4.678574 18 C 6.674022 4.354068 4.270809 3.670321 4.345712 19 C 10.400501 8.933157 8.942111 8.924767 9.257274 20 C 7.397370 5.332060 5.290024 4.937465 5.477213 21 C 8.384898 6.363213 6.525746 6.143768 6.767201 22 C 9.270120 7.443607 7.596292 7.343456 7.881420 23 C 9.271420 7.635712 7.632735 7.538683 7.920477 24 C 8.389191 6.804425 6.612789 6.601527 6.860770 25 C 7.406387 5.607223 5.355509 5.238500 5.550043 26 C 3.204741 2.505949 1.524017 2.531184 3.008102 27 C 3.581218 3.566352 2.536460 3.624472 3.678059 28 C 4.212657 4.696444 3.806787 4.770075 4.688085 29 C 4.522269 5.052045 4.347541 5.121798 5.142027 30 C 4.224740 4.366842 3.843045 4.414751 4.684300 31 C 3.570033 3.090480 2.553973 3.112024 3.646453 32 H 3.131140 4.457894 5.180803 6.613891 7.562451 33 H 1.081539 2.859105 3.531500 4.813189 5.838046 34 H 4.318468 2.635003 1.931291 2.521938 3.087153 35 H 4.885358 2.765292 2.165578 1.093144 2.160361 36 H 8.138165 5.719066 5.870120 4.950112 5.679532 37 H 8.620109 6.508229 6.806796 6.303674 7.044458 38 H 10.108577 8.302732 8.556040 8.275099 8.863068 39 H 8.644023 7.270298 6.963184 7.082449 7.203604 40 H 6.853524 5.127538 4.644041 4.613836 4.771940 41 H 3.884474 3.816375 2.738218 3.875903 3.821557 42 H 5.345775 6.096879 5.430436 6.173885 6.111728 43 H 4.883254 5.043546 4.687996 5.084989 5.401500 44 H 2.742167 1.091383 2.188265 2.814219 4.237459 45 H 3.313244 1.091540 2.178848 2.763502 4.186623 46 H 5.991944 4.195692 2.767967 2.164036 1.091870 47 H 6.786333 4.711888 3.502371 2.170382 1.092123 48 H 5.787557 4.240163 2.810756 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430587 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737790 6.609432 5.703028 0.000000 20 C 3.595593 2.535451 1.474347 4.228777 0.000000 21 C 4.715893 3.025210 2.502090 3.721552 1.400788 22 C 5.972970 4.402926 3.774321 2.455155 2.420962 23 C 6.315766 5.196214 4.264612 1.438429 2.790349 24 C 5.539449 4.938569 3.764852 2.455698 2.420779 25 C 4.155192 3.758073 2.486971 3.723078 1.400145 26 C 3.861143 6.236676 5.761370 10.327926 6.781744 27 C 4.888408 7.255702 6.591163 10.609829 7.425901 28 C 6.138536 8.540377 7.941086 11.958258 8.807417 29 C 6.574916 8.973686 8.563274 12.979126 9.578877 30 C 5.853506 8.176268 7.947067 12.757355 9.094497 31 C 4.505098 6.810724 6.585062 11.495744 7.753081 32 H 6.788921 8.019752 7.120550 8.983490 7.223185 33 H 5.690450 7.598422 7.197673 11.301033 8.072300 34 H 2.504678 4.260977 3.244868 7.134554 3.842400 35 H 2.120529 4.257468 4.328008 9.804903 5.703334 36 H 3.489343 1.079789 2.209214 6.600769 2.935605 37 H 4.817789 2.736319 2.724473 4.588993 2.160332 38 H 6.862290 5.069995 4.650050 2.672325 3.405781 39 H 6.185076 5.878845 4.636388 2.673431 3.405573 40 H 3.774799 4.025592 2.684693 4.598869 2.150006 41 H 4.927427 7.185819 6.345012 9.879725 6.994634 42 H 7.640294 10.040517 9.641590 14.004914 10.652589 43 H 6.486261 8.714646 8.629114 13.629430 9.850476 44 H 3.346425 5.072510 4.942819 9.818233 6.063539 45 H 2.568039 3.920079 3.501841 8.053026 4.426027 46 H 2.756473 4.792952 4.176447 8.557144 5.071378 47 H 2.695921 4.495592 4.397042 9.427616 5.582306 48 H 3.437558 5.712130 5.400464 10.232171 6.522795 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416580 2.791421 2.407780 1.387012 0.000000 26 C 8.040633 9.090365 9.055524 7.963835 6.747993 27 C 8.745394 9.665188 9.434391 8.229441 7.135675 28 C 10.127233 11.051306 10.803424 9.580455 8.506770 29 C 10.857418 11.880519 11.761680 10.597287 9.443595 30 C 10.304811 11.424982 11.467206 10.398929 9.160053 31 C 8.941138 10.082193 10.179481 9.159740 7.891875 32 H 8.018116 8.471276 8.183278 7.399745 6.885514 33 H 9.083729 10.056166 10.119586 9.224198 8.159512 34 H 5.164892 6.049788 5.881150 4.765434 3.585579 35 H 6.797230 8.069102 8.395333 7.546508 6.170294 36 H 2.925418 4.245399 5.260437 5.277687 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875415 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392713 2.145908 1.083809 41 H 8.335563 9.140744 8.776169 7.516134 6.523522 42 H 11.936913 12.950523 12.805811 11.622185 10.488546 43 H 11.010279 12.182475 12.310669 11.291786 10.020971 44 H 7.008299 8.169242 8.490640 7.734515 6.499917 45 H 5.359731 6.452208 6.740461 6.028833 4.845815 46 H 6.428526 7.414032 7.283357 6.127344 4.895862 47 H 6.782593 7.935663 8.076655 7.110040 5.797909 48 H 7.827477 8.928372 8.918376 7.807337 6.525316 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432184 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719438 2.393039 1.384655 32 H 5.544918 5.476039 6.264503 7.038941 7.092947 33 H 3.034790 3.512283 3.880229 3.869204 3.431260 34 H 3.200382 3.616127 5.002242 5.883806 5.639677 35 H 2.741193 4.020848 4.968503 5.019576 4.063757 36 H 7.287569 8.329528 9.607628 10.007323 9.163333 37 H 8.326096 9.169403 10.532883 11.146664 10.470416 38 H 10.063546 10.683259 12.069427 12.867059 12.364909 39 H 8.202689 8.286505 9.589973 10.701470 10.643125 40 H 5.939794 6.211909 7.563700 8.552715 8.362269 41 H 2.150337 1.082305 2.147359 3.406036 3.873951 42 H 3.906884 3.405269 2.144584 1.083284 2.166298 43 H 3.409859 3.874792 3.381454 2.166818 1.083626 44 H 2.741300 3.983137 4.909235 4.960302 4.027792 45 H 3.456949 4.471111 5.687867 6.111805 5.415213 46 H 3.349273 3.698057 4.806202 5.522607 5.295088 47 H 4.008995 4.733393 5.660683 5.994474 5.439585 48 H 2.668674 3.179045 3.942089 4.286211 3.917022 31 32 33 34 35 31 C 0.000000 32 H 6.393480 0.000000 33 H 2.978142 4.163940 0.000000 34 H 4.435483 4.928671 4.897669 0.000000 35 H 2.794235 7.125445 4.732061 3.525412 0.000000 36 H 7.802111 8.839803 8.525003 5.300999 5.200427 37 H 9.088639 8.481684 9.249744 5.693069 6.803284 38 H 11.008773 9.237503 10.896723 7.073177 8.938340 39 H 9.476057 7.437608 9.508737 5.044916 8.090179 40 H 7.150033 6.496133 7.571655 2.796116 5.628840 41 H 3.371673 5.128927 4.093403 3.183359 4.515387 42 H 3.388312 7.799556 4.631016 6.936518 6.026706 43 H 2.134223 7.888137 3.953932 6.557565 4.531534 44 H 2.794355 5.163897 2.704162 3.625314 2.586075 45 H 4.097228 4.597392 3.802838 2.518757 3.093434 46 H 4.291489 7.307767 6.166845 2.638698 3.062680 47 H 4.444622 8.538665 6.761847 3.911812 2.516194 48 H 3.115914 7.775873 5.644765 3.736506 2.484351 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291962 4.959199 4.300408 0.000000 40 H 4.750648 4.297056 4.959205 2.480372 0.000000 41 H 8.262568 8.872401 10.181830 7.468405 5.552265 42 H 11.069557 12.229776 13.941305 11.687605 9.578416 43 H 9.649578 11.089911 13.089002 11.590444 9.267719 44 H 5.959260 7.005650 8.971287 8.263985 6.072748 45 H 4.826591 5.466942 7.273190 6.602156 4.538026 46 H 5.805933 6.864287 8.441823 6.355362 4.009999 47 H 5.389079 6.971831 8.869971 7.526406 5.130869 48 H 6.710918 8.106941 9.920513 8.073279 5.681877 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476712 5.957376 4.500022 0.000000 45 H 4.551772 7.167037 6.063530 1.778652 0.000000 46 H 3.526576 6.486338 6.131815 4.755639 4.373536 47 H 4.898601 6.915780 6.024330 4.920826 4.846721 48 H 3.518224 5.189483 4.628760 4.444700 4.750108 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722634 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9470515566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000026 0.000023 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3498 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000190 -0.000004061 -0.000001862 2 9 -0.000001263 -0.000001451 -0.000000092 3 9 0.000001191 0.000003814 0.000001627 4 8 0.000000694 0.000001930 -0.000000248 5 7 -0.000004020 -0.000000057 0.000001325 6 7 -0.000002434 0.000002724 0.000001241 7 7 -0.000003246 0.000001974 0.000002737 8 7 0.000000432 -0.000001571 -0.000000726 9 7 0.000001412 0.000001139 0.000000287 10 6 -0.000001902 0.000003051 0.000002592 11 6 -0.000003504 0.000001733 0.000001557 12 6 -0.000000900 0.000000654 0.000000014 13 6 0.000000218 -0.000001181 0.000000461 14 6 0.000000788 -0.000000794 -0.000000933 15 6 0.000001919 -0.000001131 -0.000001439 16 6 0.000000086 -0.000001545 -0.000001051 17 6 -0.000000045 -0.000003366 -0.000001253 18 6 0.000000390 -0.000001786 -0.000001225 19 6 0.000000754 0.000000864 -0.000000020 20 6 0.000000295 -0.000001201 -0.000000473 21 6 -0.000000156 -0.000001936 -0.000000634 22 6 -0.000000166 -0.000001201 -0.000000497 23 6 0.000001216 -0.000000123 -0.000000007 24 6 0.000001469 0.000000818 -0.000000567 25 6 0.000001791 -0.000000057 -0.000000602 26 6 0.000000222 0.000000618 0.000000186 27 6 0.000000517 0.000002016 0.000000953 28 6 0.000001578 0.000002539 -0.000000132 29 6 0.000000233 0.000001482 0.000000992 30 6 -0.000000375 0.000000327 0.000000236 31 6 -0.000000064 -0.000000324 -0.000000480 32 1 -0.000003388 0.000003465 0.000002890 33 1 -0.000003202 0.000001218 0.000001551 34 1 0.000000603 0.000000581 0.000000269 35 1 0.000000407 -0.000002182 -0.000001127 36 1 -0.000000183 -0.000004252 -0.000001890 37 1 -0.000000602 -0.000003016 -0.000001272 38 1 -0.000000348 -0.000001856 -0.000000736 39 1 0.000002131 0.000001807 0.000000218 40 1 0.000001772 0.000000638 -0.000000269 41 1 0.000001237 0.000002579 0.000000951 42 1 0.000000620 0.000002098 0.000000767 43 1 -0.000000719 -0.000000394 0.000000141 44 1 -0.000002459 -0.000001131 0.000000351 45 1 -0.000002002 -0.000000825 0.000000044 46 1 0.000003108 -0.000000171 -0.000000924 47 1 0.000003137 -0.000001868 -0.000001846 48 1 0.000002572 -0.000000591 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004252 RMS 0.000001621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001088 RMS 0.000000234 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 20 25 40 53 58 62 69 73 76 77 78 96 105 108 110 112 114 DE= 1.23D-11 DEPred=-2.61D-11 R=-4.70D-01 Trust test=-4.70D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00186 0.00253 0.00300 0.00425 0.00478 Eigenvalues --- 0.00681 0.00942 0.00954 0.01408 0.01622 Eigenvalues --- 0.01707 0.01831 0.01894 0.02046 0.02107 Eigenvalues --- 0.02149 0.02153 0.02178 0.02194 0.02205 Eigenvalues --- 0.02210 0.02218 0.02233 0.02236 0.02261 Eigenvalues --- 0.02263 0.02279 0.02297 0.02337 0.02396 Eigenvalues --- 0.02512 0.02912 0.03443 0.04244 0.04630 Eigenvalues --- 0.04668 0.05035 0.05245 0.05443 0.05558 Eigenvalues --- 0.05664 0.05942 0.06533 0.06932 0.07508 Eigenvalues --- 0.07563 0.08633 0.08770 0.09552 0.12423 Eigenvalues --- 0.14596 0.15451 0.15622 0.15741 0.15914 Eigenvalues --- 0.15970 0.15979 0.15997 0.16001 0.16008 Eigenvalues --- 0.16020 0.16028 0.16126 0.17144 0.17634 Eigenvalues --- 0.18908 0.19851 0.20775 0.21962 0.22088 Eigenvalues --- 0.22797 0.22894 0.22900 0.23670 0.24008 Eigenvalues --- 0.24419 0.24483 0.24548 0.24882 0.24971 Eigenvalues --- 0.25169 0.25280 0.25903 0.26445 0.27798 Eigenvalues --- 0.28315 0.29226 0.29798 0.30419 0.31502 Eigenvalues --- 0.32991 0.33816 0.34210 0.34443 0.34582 Eigenvalues --- 0.34656 0.34814 0.34883 0.35191 0.35411 Eigenvalues --- 0.35470 0.35500 0.35536 0.35562 0.35613 Eigenvalues --- 0.35677 0.35906 0.36113 0.36192 0.36768 Eigenvalues --- 0.37178 0.39465 0.39937 0.42526 0.42626 Eigenvalues --- 0.43406 0.43735 0.45263 0.45838 0.46318 Eigenvalues --- 0.46651 0.46988 0.47210 0.47446 0.47980 Eigenvalues --- 0.48121 0.49105 0.49907 0.50644 0.52353 Eigenvalues --- 0.53145 0.53800 0.54199 0.56104 0.60153 Eigenvalues --- 0.64804 0.68914 1.29319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.61251036D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86219325D-03 Quartic linear search produced a step of -0.48079. Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56203 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 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 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.713262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962860 7.941716 6.658608 2 9 0 -2.021702 10.798215 2.891780 3 9 0 2.340156 9.548761 -0.065744 4 8 0 1.107783 8.410817 4.429559 5 7 0 1.137119 11.162260 5.060782 6 7 0 2.176239 10.890433 5.875296 7 7 0 2.718754 12.534280 4.423055 8 7 0 -0.480996 7.355506 6.489420 9 7 0 3.709319 4.232302 12.048009 10 6 0 3.097571 11.737427 5.457418 11 6 0 1.479985 12.138111 4.199620 12 6 0 -0.086320 10.389869 5.134534 13 6 0 -0.045581 9.171311 4.177167 14 6 0 -1.328649 8.303230 4.362003 15 6 0 -1.298306 7.074202 3.443606 16 6 0 -1.460452 7.856833 5.794847 17 6 0 -2.194782 7.253698 8.031975 18 6 0 -0.875198 7.013583 7.768241 19 6 0 2.936687 4.705248 11.327126 20 6 0 0.108123 6.427773 8.697546 21 6 0 -0.141870 6.379959 10.075016 22 6 0 0.780134 5.813296 10.940730 23 6 0 1.975526 5.291960 10.432132 24 6 0 2.241571 5.342708 9.059769 25 6 0 1.310157 5.908444 8.201742 26 6 0 0.055293 9.666600 2.739410 27 6 0 1.169647 9.361773 1.958929 28 6 0 1.256982 9.855265 0.666159 29 6 0 0.273909 10.652383 0.102186 30 6 0 -0.842616 10.962895 0.872025 31 6 0 -0.929586 10.468175 2.162356 32 1 0 4.074019 11.786709 5.917629 33 1 0 0.802438 12.521179 3.448676 34 1 0 0.991279 7.991011 5.300420 35 1 0 -2.195758 8.921211 4.114648 36 1 0 -2.751475 7.047899 8.934020 37 1 0 -1.055129 6.803911 10.478668 38 1 0 0.585968 5.779317 12.006702 39 1 0 3.170534 4.938133 8.674145 40 1 0 1.505553 5.945730 7.136344 41 1 0 1.963375 8.748354 2.365251 42 1 0 0.385671 11.017529 -0.911560 43 1 0 -1.644752 11.582277 0.488373 44 1 0 -0.932476 11.037362 4.898126 45 1 0 -0.174722 10.048379 6.167505 46 1 0 -0.407981 6.477747 3.652754 47 1 0 -2.184009 6.456658 3.607622 48 1 0 -1.277929 7.380574 2.395338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820203 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664638 4.225886 4.798063 0.000000 5 N 5.452961 3.849058 5.507444 2.823074 0.000000 6 N 5.976525 5.150979 6.092856 3.062719 1.347996 7 N 7.640031 5.275476 5.404255 4.426987 2.188767 8 N 2.555762 5.212392 7.465885 2.807299 4.376149 9 N 9.344698 12.640900 13.299713 9.070213 10.171622 10 C 7.251145 5.802721 5.989094 4.010247 2.081227 11 C 6.587505 3.970841 5.063393 3.752883 1.345897 12 C 4.073173 2.990384 5.799838 2.416509 1.448734 13 C 4.022434 2.864278 4.882263 1.404386 2.478595 14 C 2.841783 2.977722 5.883572 2.439742 3.839578 15 C 3.722842 3.833547 5.628266 2.923681 5.025811 16 C 1.735085 4.170674 7.187055 2.960868 4.267561 17 C 1.717396 6.246212 9.560650 5.022277 5.933500 18 C 2.539891 6.278358 8.839510 4.126896 5.347082 19 C 8.189899 11.526705 12.394069 8.040682 9.175976 20 C 3.985000 7.572571 9.566492 4.811184 6.058074 21 C 4.697756 8.640233 10.910397 6.128393 7.046188 22 C 6.072623 9.873465 11.727312 7.017822 7.956925 23 C 6.756356 10.156455 11.333962 6.819906 8.000922 24 C 6.293371 9.272655 10.048661 5.669004 7.146951 25 C 4.977362 7.950272 9.091981 4.531245 6.123574 26 C 5.238758 2.370164 3.619858 2.354003 2.965824 27 C 6.417254 3.621917 2.346136 2.648048 3.586684 28 C 7.574839 4.073366 1.342717 4.033841 4.586427 29 C 7.798144 3.615651 2.348522 4.944302 5.058930 30 C 6.863491 2.344520 3.606829 4.793038 4.637325 31 C 5.543778 1.354142 4.062138 3.677473 3.626830 32 H 8.052992 6.876823 6.619323 4.733873 3.122419 33 H 6.741855 3.354774 4.852936 4.236797 2.134843 34 H 4.181187 4.770744 5.748196 0.973760 3.183633 35 H 2.831888 2.246963 6.200323 3.357537 4.126202 36 H 2.453791 7.148852 10.638362 6.086179 6.859381 37 H 4.418925 8.628418 11.412571 6.622088 7.290724 38 H 6.772907 10.727119 12.768314 8.038046 8.804866 39 H 7.120563 9.733222 9.916303 5.859264 7.478698 40 H 4.917205 7.348772 8.096200 3.682602 5.626357 41 H 6.584176 4.512205 2.586957 2.259942 3.711540 42 H 8.830670 4.506544 2.587024 5.986981 6.021170 43 H 7.284428 2.556015 4.507962 5.759128 5.368626 44 H 4.099363 2.295437 6.129115 3.358713 2.079731 45 H 3.528870 3.834574 6.740001 2.710514 2.046093 46 H 4.207822 4.674357 5.550730 2.576378 5.129770 47 H 3.481454 4.403168 6.597180 3.915382 5.940056 48 H 4.618370 3.532693 4.883492 3.300164 5.219023 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464723 6.428682 0.000000 9 N 9.207792 11.315652 7.629617 0.000000 10 C 1.319421 1.359553 5.750860 10.006849 0.000000 11 C 2.202126 1.319630 5.653489 11.360852 2.087867 12 C 2.432790 3.601824 3.346467 10.005931 3.472366 13 C 3.282607 4.360225 2.972078 10.022138 4.254809 14 C 4.611715 5.855509 2.478427 10.051282 5.708333 15 C 5.705191 6.848981 3.166088 10.353187 6.717503 16 C 4.736530 6.420753 1.301190 8.886270 5.995701 17 C 6.081360 8.065462 2.308009 7.753437 7.398728 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279931 10.440662 6.489054 1.157718 9.161381 20 C 5.670761 7.897853 2.466489 5.386494 6.901279 21 C 6.584501 8.831958 3.731380 4.830817 7.779373 22 C 7.306508 9.560856 4.876784 3.507953 8.398366 23 C 7.221353 9.439946 5.083079 2.596146 8.218929 24 C 6.397061 8.570036 4.250932 3.509539 7.389323 25 C 5.566207 7.756566 2.869540 4.833137 6.686045 26 C 3.978688 4.260548 4.437492 11.381279 4.575079 27 C 4.322957 4.305398 5.222555 11.599610 4.647586 28 C 5.389964 4.840266 6.571129 12.929741 5.466852 29 C 6.083118 5.309304 7.227450 13.990074 6.150520 30 C 5.843925 5.269006 6.685743 13.817512 6.095146 31 C 4.859051 4.763395 5.349152 12.575042 5.355971 32 H 2.099207 2.151594 6.380490 9.735689 1.080589 33 H 3.230348 2.149850 6.130049 12.292436 3.149119 34 H 3.184535 4.939153 1.996292 8.188138 4.300784 35 H 5.108041 6.107521 3.321353 10.945046 6.144383 36 H 6.957243 8.965075 3.350487 7.704958 8.263762 37 H 6.952154 9.151490 4.067921 5.637018 8.172970 38 H 8.139203 10.377379 5.836367 3.485726 9.203279 39 H 6.652221 8.716496 4.893912 3.488760 7.522170 40 H 5.146858 7.227916 2.520387 5.649503 6.236751 41 H 4.117551 4.374745 4.992369 10.825842 4.447748 42 H 7.020235 6.016804 8.302772 15.001212 6.959636 43 H 6.640599 5.952161 7.431856 14.707597 6.870597 44 H 3.261987 3.974662 4.036349 10.907609 4.128460 45 H 2.514252 4.194641 2.729285 9.137443 3.750334 46 H 5.575812 6.859404 2.970264 9.616366 6.573427 47 H 6.619099 7.851083 3.465970 10.531820 7.694372 48 H 6.029966 6.829773 4.171000 11.311867 6.892279 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433254 2.956437 2.519246 1.506546 2.483372 17 C 7.214454 4.761969 4.812053 3.914128 4.678571 18 C 6.674034 4.354084 4.270816 3.670322 4.345707 19 C 10.400518 8.933179 8.942123 8.924769 9.257268 20 C 7.397384 5.332079 5.290033 4.937467 5.477207 21 C 8.384927 6.363240 6.525760 6.143771 6.767194 22 C 9.270148 7.443634 7.596306 7.343459 7.881414 23 C 9.271437 7.635733 7.632747 7.538685 7.920471 24 C 8.389193 6.804438 6.612796 6.601527 6.860765 25 C 7.406387 5.607234 5.355514 5.238500 5.550039 26 C 3.204735 2.505951 1.524018 2.531182 3.008097 27 C 3.581209 3.566356 2.536460 3.624467 3.678048 28 C 4.212655 4.696449 3.806789 4.770070 4.688072 29 C 4.522275 5.052049 4.347541 5.121792 5.142016 30 C 4.224748 4.366844 3.843046 4.414748 4.684294 31 C 3.570037 3.090480 2.553974 3.112023 3.646451 32 H 3.131142 4.457894 5.180793 6.613881 7.562432 33 H 1.081539 2.859106 3.531494 4.813190 5.838040 34 H 4.318453 2.635006 1.931291 2.521939 3.087151 35 H 4.885361 2.765295 2.165577 1.093144 2.160361 36 H 8.138184 5.719083 5.870127 4.950113 5.679528 37 H 8.620147 6.508261 6.806812 6.303678 7.044452 38 H 10.108613 8.302762 8.556057 8.275102 8.863061 39 H 8.644015 7.270307 6.963189 7.082449 7.203601 40 H 6.853508 5.127540 4.644041 4.613834 4.771938 41 H 3.884460 3.816379 2.738217 3.875897 3.821544 42 H 5.345782 6.096883 5.430436 6.173879 6.111716 43 H 4.883266 5.043546 4.687996 5.084986 5.401496 44 H 2.742176 1.091383 2.188267 2.814225 4.237463 45 H 3.313247 1.091540 2.178846 2.763499 4.186621 46 H 5.991927 4.195692 2.767965 2.164036 1.091870 47 H 6.786326 4.711890 3.502371 2.170382 1.092123 48 H 5.787545 4.240163 2.810754 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609432 5.703029 0.000000 20 C 3.595594 2.535451 1.474348 4.228778 0.000000 21 C 4.715895 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196214 4.264613 1.438428 2.790350 24 C 5.539451 4.938570 3.764853 2.455698 2.420779 25 C 4.155194 3.758075 2.486972 3.723078 1.400146 26 C 3.861144 6.236680 5.761376 10.327938 6.781753 27 C 4.888407 7.255705 6.591168 10.609843 7.425910 28 C 6.138535 8.540379 7.941091 11.958274 8.807426 29 C 6.574914 8.973687 8.563277 12.979140 9.578884 30 C 5.853505 8.176270 7.947070 12.757367 9.094505 31 C 4.505098 6.810727 6.585067 11.495756 7.753089 32 H 6.788914 8.019758 7.120551 8.983500 7.223189 33 H 5.690458 7.598442 7.197689 11.301052 8.072317 34 H 2.504685 4.260988 3.244880 7.134566 3.842413 35 H 2.120530 4.257471 4.328010 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817791 2.736316 2.724473 4.588993 2.160332 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185078 5.878847 4.636389 2.673430 3.405574 40 H 3.774799 4.025595 2.684693 4.598869 2.150006 41 H 4.927426 7.185822 6.345016 9.879740 6.994642 42 H 7.640292 10.040517 9.641593 14.004928 10.652596 43 H 6.486260 8.714647 8.629117 13.629442 9.850482 44 H 3.346435 5.072528 4.942837 9.818255 6.063559 45 H 2.568043 3.920094 3.501858 8.053050 4.426047 46 H 2.756471 4.792947 4.176439 8.557134 5.071369 47 H 2.695919 4.495586 4.397034 9.427604 5.582296 48 H 3.437557 5.712128 5.400460 10.232165 6.522790 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040646 9.090380 9.055536 7.963843 6.747998 27 C 8.745408 9.665204 9.434404 8.229449 7.135680 28 C 10.127247 11.051322 10.803438 9.580463 8.506776 29 C 10.857431 11.880533 11.761692 10.597294 9.443599 30 C 10.304824 11.424996 11.467217 10.398936 9.160058 31 C 8.941151 10.082207 10.179492 9.159746 7.891880 32 H 8.018137 8.471298 8.183286 7.399734 6.885499 33 H 9.083759 10.056196 10.119604 9.224203 8.159514 34 H 5.164909 6.049804 5.881163 4.765443 3.585587 35 H 6.797235 8.069107 8.395337 7.546509 6.170295 36 H 2.925415 4.245397 5.260437 5.277689 4.281523 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335576 9.140759 8.776182 7.516142 6.523527 42 H 11.936926 12.950538 12.805823 11.622192 10.488550 43 H 11.010290 12.182487 12.310680 11.291792 10.020974 44 H 7.008327 8.169270 8.490661 7.734528 6.499929 45 H 5.359760 6.452237 6.740484 6.028848 4.845828 46 H 6.428517 7.414022 7.283348 6.127336 4.895855 47 H 6.782581 7.935650 8.076645 7.110032 5.797902 48 H 7.827472 8.928366 8.918371 7.807332 6.525311 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544916 5.476038 6.264512 7.038956 7.092960 33 H 3.034783 3.512270 3.880221 3.869204 3.431266 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741189 4.020842 4.968496 5.019568 4.063751 36 H 7.287573 8.329531 9.607630 10.007324 9.163334 37 H 8.326112 9.169419 10.532899 11.146679 10.470430 38 H 10.063563 10.683278 12.069447 12.867077 12.364925 39 H 8.202694 8.286511 9.589979 10.701475 10.643129 40 H 5.939794 6.211908 7.563699 8.552713 8.362268 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983140 4.909240 4.960304 4.027793 45 H 3.456949 4.471115 5.687871 6.111806 5.415213 46 H 3.349269 3.698047 4.806192 5.522598 5.295084 47 H 4.008989 4.733380 5.660667 5.994460 5.439577 48 H 2.668666 3.179029 3.942072 4.286196 3.917014 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978146 4.163942 0.000000 34 H 4.435483 4.928646 4.897657 0.000000 35 H 2.794231 7.125442 4.732068 3.525413 0.000000 36 H 7.802114 8.839813 8.525027 5.301011 5.200429 37 H 9.088654 8.481716 9.249784 5.693088 6.803290 38 H 11.008789 9.237536 10.896760 7.073195 8.938346 39 H 9.476061 7.437584 9.508732 5.044921 8.090180 40 H 7.150032 6.496100 7.571644 2.796116 5.628840 41 H 3.371672 5.128919 4.093385 3.183356 4.515380 42 H 3.388311 7.799574 4.631017 6.936517 6.026698 43 H 2.134222 7.888152 3.953943 6.557564 4.531528 44 H 2.794355 5.163903 2.704172 3.625318 2.586081 45 H 4.097226 4.597394 3.802842 2.518762 3.093431 46 H 4.291488 7.307739 6.166833 2.638693 3.062680 47 H 4.444619 8.538647 6.761845 3.911811 2.516195 48 H 3.115911 7.775854 5.644756 3.736501 2.484351 36 37 38 39 40 36 H 0.000000 37 H 2.307176 0.000000 38 H 4.710542 2.465336 0.000000 39 H 6.291965 4.959199 4.300408 0.000000 40 H 4.750652 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872416 10.181848 7.468411 5.552263 42 H 11.069557 12.229791 13.941323 11.687611 9.578415 43 H 9.649579 11.089925 13.089017 11.590448 9.267718 44 H 5.959279 7.005683 8.971319 8.263994 6.072752 45 H 4.826607 5.466975 7.273223 6.602166 4.538028 46 H 5.805928 6.864276 8.441812 6.355356 4.009994 47 H 5.389072 6.971817 8.869956 7.526401 5.130867 48 H 6.710914 8.106936 9.920508 8.073275 5.681874 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957379 4.500022 0.000000 45 H 4.551775 7.167039 6.063528 1.778651 0.000000 46 H 3.526563 6.486329 6.131813 4.755642 4.373533 47 H 4.898586 6.915765 6.024324 4.920832 4.846720 48 H 3.518206 5.189468 4.628756 4.444703 4.750104 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363032 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461758611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000072 0.000013 -0.000006 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. B after Tr= -0.000026 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2411 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2286 269. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000001 -0.000003798 -0.000001785 2 9 -0.000001082 -0.000001537 -0.000000384 3 9 0.000001571 0.000003777 0.000001285 4 8 0.000000605 0.000001100 0.000000286 5 7 -0.000002437 0.000001032 0.000001300 6 7 -0.000002488 0.000001570 0.000001437 7 7 -0.000003676 0.000002808 0.000002513 8 7 0.000000745 -0.000001039 -0.000000651 9 7 0.000001224 0.000001276 0.000000241 10 6 -0.000003137 0.000002763 0.000002380 11 6 -0.000003069 0.000001502 0.000001641 12 6 -0.000001677 -0.000000274 0.000000353 13 6 -0.000000036 -0.000000135 0.000000084 14 6 0.000000839 -0.000001287 -0.000000864 15 6 0.000002340 -0.000001048 -0.000001226 16 6 0.000000399 -0.000001939 -0.000001045 17 6 0.000000039 -0.000003395 -0.000001566 18 6 0.000000431 -0.000001899 -0.000001179 19 6 0.000000816 0.000000846 -0.000000183 20 6 0.000000544 -0.000001266 -0.000000735 21 6 -0.000000023 -0.000001931 -0.000000877 22 6 0.000000341 -0.000001371 -0.000000693 23 6 0.000000926 0.000000031 -0.000000202 24 6 0.000001437 0.000000735 0.000000011 25 6 0.000001381 0.000000023 -0.000000356 26 6 0.000000180 0.000000647 0.000000281 27 6 0.000000850 0.000001922 0.000000595 28 6 0.000000898 0.000002465 0.000000846 29 6 0.000000418 0.000001650 0.000000682 30 6 -0.000000242 0.000000294 0.000000199 31 6 -0.000000411 -0.000000165 -0.000000018 32 1 -0.000003444 0.000003584 0.000002816 33 1 -0.000003060 0.000001131 0.000001567 34 1 0.000000600 0.000000701 0.000000157 35 1 0.000000285 -0.000002024 -0.000001051 36 1 -0.000000155 -0.000004223 -0.000001917 37 1 -0.000000663 -0.000002950 -0.000001205 38 1 -0.000000349 -0.000001799 -0.000000784 39 1 0.000002029 0.000001802 0.000000180 40 1 0.000001765 0.000000612 -0.000000296 41 1 0.000001225 0.000002607 0.000000844 42 1 0.000000512 0.000002095 0.000000836 43 1 -0.000000708 -0.000000381 0.000000054 44 1 -0.000002243 -0.000001098 0.000000182 45 1 -0.000001907 -0.000000707 0.000000260 46 1 0.000002905 -0.000000121 -0.000001057 47 1 0.000002958 -0.000001947 -0.000001798 48 1 0.000002545 -0.000000636 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000075 Search for a local minimum. Step number 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 38 73 77 96 105 108 110 112 115 DE= -4.77D-11 DEPred=-3.71D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00176 0.00240 0.00310 0.00336 0.00468 Eigenvalues --- 0.00695 0.00926 0.00927 0.01382 0.01629 Eigenvalues --- 0.01683 0.01818 0.01871 0.02032 0.02106 Eigenvalues --- 0.02149 0.02152 0.02179 0.02193 0.02205 Eigenvalues --- 0.02209 0.02219 0.02233 0.02236 0.02258 Eigenvalues --- 0.02262 0.02280 0.02299 0.02337 0.02404 Eigenvalues --- 0.02512 0.02817 0.03393 0.04095 0.04541 Eigenvalues --- 0.04571 0.04981 0.05263 0.05499 0.05586 Eigenvalues --- 0.05664 0.05959 0.06671 0.06921 0.07539 Eigenvalues --- 0.07691 0.08607 0.08946 0.09571 0.12343 Eigenvalues --- 0.14168 0.15307 0.15537 0.15741 0.15919 Eigenvalues --- 0.15965 0.15973 0.15996 0.16001 0.16008 Eigenvalues --- 0.16015 0.16026 0.16114 0.17102 0.17439 Eigenvalues --- 0.18952 0.19803 0.20268 0.21894 0.22000 Eigenvalues --- 0.22505 0.22825 0.22980 0.23735 0.24242 Eigenvalues --- 0.24410 0.24506 0.24603 0.24867 0.24986 Eigenvalues --- 0.25165 0.25321 0.25899 0.26543 0.27691 Eigenvalues --- 0.28220 0.29091 0.29986 0.30428 0.31495 Eigenvalues --- 0.33061 0.33705 0.34168 0.34467 0.34619 Eigenvalues --- 0.34639 0.34770 0.34983 0.35183 0.35418 Eigenvalues --- 0.35488 0.35500 0.35546 0.35558 0.35589 Eigenvalues --- 0.35696 0.35939 0.36132 0.36208 0.36887 Eigenvalues --- 0.37616 0.38711 0.41296 0.42445 0.42526 Eigenvalues --- 0.43208 0.43529 0.45204 0.45835 0.46192 Eigenvalues --- 0.46303 0.46945 0.47232 0.47319 0.47990 Eigenvalues --- 0.48142 0.49103 0.49727 0.50507 0.51565 Eigenvalues --- 0.53070 0.53869 0.54160 0.56232 0.60241 Eigenvalues --- 0.64573 0.69039 1.29159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.40304808D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75912877D-03 Quartic linear search produced a step of -0.13171. Iteration 1 RMS(Cart)= 0.00003910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.87122 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-0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 0.00000 0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 -0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 0.00000 0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00147 D123 -0.01008 0.00000 -0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.105636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962881 7.941644 6.658576 2 9 0 -2.021692 10.798234 2.891798 3 9 0 2.340145 9.548768 -0.065750 4 8 0 1.107777 8.410794 4.429547 5 7 0 1.137127 11.162234 5.060802 6 7 0 2.176259 10.890375 5.875292 7 7 0 2.718762 12.534260 4.423090 8 7 0 -0.480999 7.355502 6.489409 9 7 0 3.709342 4.232393 12.048031 10 6 0 3.097590 11.737374 5.457424 11 6 0 1.479986 12.138107 4.199664 12 6 0 -0.086314 10.389846 5.134545 13 6 0 -0.045582 9.171298 4.177164 14 6 0 -1.328656 8.303223 4.361992 15 6 0 -1.298323 7.074207 3.443579 16 6 0 -1.460460 7.856810 5.794830 17 6 0 -2.194799 7.253638 8.031947 18 6 0 -0.875206 7.013560 7.768224 19 6 0 2.936702 4.705319 11.327142 20 6 0 0.108121 6.427773 8.697537 21 6 0 -0.141858 6.380007 10.075011 22 6 0 0.780152 5.813366 10.940734 23 6 0 1.975535 5.292007 10.432139 24 6 0 2.241566 5.342707 9.059771 25 6 0 1.310146 5.908422 8.201736 26 6 0 0.055293 9.666603 2.739412 27 6 0 1.169641 9.361772 1.958925 28 6 0 1.256977 9.855275 0.666159 29 6 0 0.273910 10.652409 0.102197 30 6 0 -0.842609 10.962924 0.872042 31 6 0 -0.929581 10.468192 2.162368 32 1 0 4.074046 11.786634 5.917620 33 1 0 0.802429 12.521205 3.448744 34 1 0 0.991274 7.990989 5.300408 35 1 0 -2.195761 8.921213 4.114644 36 1 0 -2.751494 7.047816 8.933984 37 1 0 -1.055109 6.803981 10.478659 38 1 0 0.585998 5.779425 12.006709 39 1 0 3.170522 4.938115 8.674151 40 1 0 1.505530 5.945673 7.136335 41 1 0 1.963363 8.748340 2.365238 42 1 0 0.385674 11.017564 -0.911546 43 1 0 -1.644740 11.582318 0.488399 44 1 0 -0.932467 11.037346 4.898146 45 1 0 -0.174720 10.048344 6.167512 46 1 0 -0.407993 6.477752 3.652707 47 1 0 -2.184021 6.456658 3.607600 48 1 0 -1.277962 7.380591 2.395314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820224 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664646 4.225886 4.798063 0.000000 5 N 5.452994 3.849054 5.507455 2.823078 0.000000 6 N 5.976562 5.150972 6.092843 3.062703 1.347996 7 N 7.640064 5.275467 5.404276 4.426995 2.188767 8 N 2.555762 5.212384 7.465881 2.807291 4.376124 9 N 9.344695 12.640871 13.299707 9.070197 10.171546 10 C 7.251181 5.802713 5.989087 4.010240 2.081228 11 C 6.587535 3.970834 5.063428 3.752899 1.345898 12 C 4.073205 2.990382 5.799843 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404386 2.478597 14 C 2.841783 2.977725 5.883568 2.439742 3.839579 15 C 3.722823 3.833550 5.628258 2.923682 5.025813 16 C 1.735085 4.170678 7.187052 2.960868 4.267562 17 C 1.717396 6.246219 9.560650 5.022281 5.933511 18 C 2.539891 6.278353 8.839508 4.126893 5.347066 19 C 8.189895 11.526678 12.394065 8.040667 9.175905 20 C 3.984999 7.572558 9.566490 4.811177 6.058037 21 C 4.697756 8.640200 10.910381 6.128373 7.046119 22 C 6.072623 9.873430 11.727297 7.017801 7.956848 23 C 6.756353 10.156432 11.333959 6.819894 8.000860 24 C 6.293368 9.272650 10.048671 5.669005 7.146918 25 C 4.977359 7.950274 9.091993 4.531251 6.123557 26 C 5.238768 2.370164 3.619858 2.354003 2.965827 27 C 6.417259 3.621917 2.346136 2.648048 3.586693 28 C 7.574843 4.073367 1.342717 4.033841 4.586436 29 C 7.798151 3.615651 2.348522 4.944302 5.058936 30 C 6.863502 2.344520 3.606829 4.793038 4.637326 31 C 5.543792 1.354143 4.062138 3.677473 3.626830 32 H 8.053030 6.876813 6.619303 4.733858 3.122419 33 H 6.741880 3.354770 4.853001 4.236825 2.134843 34 H 4.181196 4.770744 5.748197 0.973760 3.183627 35 H 2.831892 2.246967 6.200320 3.357537 4.126201 36 H 2.453793 7.148865 10.638363 6.086184 6.859399 37 H 4.418926 8.628372 11.412544 6.622060 7.290641 38 H 6.772907 10.727074 12.768291 8.038019 8.804772 39 H 7.120559 9.733227 9.916326 5.859274 7.478680 40 H 4.917200 7.348792 8.096227 3.682626 5.626373 41 H 6.584177 4.512205 2.586958 2.259942 3.711552 42 H 8.830676 4.506544 2.587024 5.986981 6.021175 43 H 7.284442 2.556014 4.507962 5.759128 5.368625 44 H 4.099398 2.295434 6.129121 3.358714 2.079730 45 H 3.528904 3.834572 6.740005 2.710515 2.046094 46 H 4.207812 4.674353 5.550705 2.576371 5.129766 47 H 3.481417 4.403182 6.597176 3.915378 5.940057 48 H 4.618348 3.532692 4.883495 3.300177 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464693 6.428661 0.000000 9 N 9.207702 11.315562 7.629615 0.000000 10 C 1.319421 1.359553 5.750834 10.006751 0.000000 11 C 2.202126 1.319630 5.653469 11.360775 2.087867 12 C 2.432790 3.601823 3.346443 10.005874 3.472366 13 C 3.282596 4.360228 2.972067 10.022115 4.254802 14 C 4.611709 5.855510 2.478428 10.051282 5.708329 15 C 5.705181 6.848985 3.166107 10.353222 6.717496 16 C 4.736530 6.420756 1.301190 8.886269 5.995702 17 C 6.081378 8.065475 2.308010 7.753433 7.398745 18 C 5.284347 7.388143 1.381191 6.860737 6.590700 19 C 8.279846 10.440581 6.489052 1.157718 9.161291 20 C 5.670721 7.897817 2.466489 5.386492 6.901240 21 C 6.584431 8.831885 3.731373 4.830817 7.779301 22 C 7.306425 9.560769 4.876779 3.507952 8.398278 23 C 7.221279 9.439877 5.083078 2.596146 8.218853 24 C 6.397014 8.570003 4.250937 3.509538 7.389279 25 C 5.566180 7.756552 2.869548 4.833135 6.686022 26 C 3.978675 4.260551 4.437485 11.381260 4.575069 27 C 4.322943 4.305412 5.222549 11.599598 4.647577 28 C 5.389951 4.840280 6.571124 12.929730 5.466843 29 C 6.083106 5.309311 7.227445 13.990058 6.150510 30 C 5.843914 5.269004 6.685737 13.817490 6.095135 31 C 4.859041 4.763392 5.349145 12.575019 5.355961 32 H 2.099206 2.151594 6.380463 9.735579 1.080589 33 H 3.230348 2.149850 6.130034 12.292366 3.149119 34 H 3.184512 4.939151 1.996286 8.188122 4.300770 35 H 5.108036 6.107519 3.321351 10.945040 6.144378 36 H 6.957270 8.965095 3.350487 7.704952 8.263789 37 H 6.952075 9.151399 4.067910 5.637019 8.172887 38 H 8.139105 10.377271 5.836360 3.485726 9.203173 39 H 6.652186 8.716480 4.893921 3.488758 7.522139 40 H 5.146862 7.227939 2.520403 5.649502 6.236762 41 H 4.117537 4.374765 4.992364 10.825835 4.447742 42 H 7.020223 6.016810 8.302768 15.001198 6.959626 43 H 6.640590 5.952155 7.431851 14.707572 6.870586 44 H 3.261992 3.974658 4.036325 10.907549 4.128461 45 H 2.514261 4.194642 2.729253 9.137380 3.750341 46 H 5.575794 6.859400 2.970295 9.616420 6.573411 47 H 6.619087 7.851087 3.465982 10.531854 7.694364 48 H 6.029964 6.829786 4.171019 11.311909 6.892280 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336138 1.550192 0.000000 14 C 4.756170 2.548381 1.560126 0.000000 15 C 5.825269 3.914307 2.550549 1.534563 0.000000 16 C 5.433257 2.956438 2.519246 1.506547 2.483373 17 C 7.214463 4.761979 4.812058 3.914129 4.678567 18 C 6.674019 4.354069 4.270810 3.670322 4.345717 19 C 10.400447 8.933125 8.942101 8.924769 9.257302 20 C 7.397350 5.332048 5.290021 4.937468 5.477229 21 C 8.384856 6.363183 6.525732 6.143764 6.767217 22 C 9.270068 7.443572 7.596277 7.343454 7.881441 23 C 9.271376 7.635685 7.632728 7.538686 7.920502 24 C 8.389166 6.804413 6.612792 6.601536 6.860796 25 C 7.406376 5.607221 5.355515 5.238510 5.550066 26 C 3.204749 2.505952 1.524018 2.531182 3.008096 27 C 3.581238 3.566360 2.536461 3.624464 3.678042 28 C 4.212685 4.696454 3.806789 4.770068 4.688066 29 C 4.522295 5.052052 4.347542 5.121791 5.142011 30 C 4.224757 4.366845 3.843047 4.414748 4.684293 31 C 3.570042 3.090481 2.553975 3.112024 3.646452 32 H 3.131142 4.457894 5.180782 6.613873 7.562420 33 H 1.081539 2.859105 3.531514 4.813202 5.838063 34 H 4.318457 2.635000 1.931289 2.521942 3.087160 35 H 4.885361 2.765294 2.165576 1.093144 2.160361 36 H 8.138199 5.719099 5.870134 4.950114 5.679521 37 H 8.620058 6.508191 6.806774 6.303663 7.044468 38 H 10.108512 8.302688 8.556020 8.275093 8.863088 39 H 8.644006 7.270294 6.963194 7.082463 7.203635 40 H 6.853535 5.127554 4.644061 4.613853 4.771963 41 H 3.884494 3.816383 2.738217 3.875893 3.821536 42 H 5.345802 6.096886 5.430437 6.173878 6.111712 43 H 4.883268 5.043546 4.687997 5.084988 5.401497 44 H 2.742168 1.091383 2.188268 2.814224 4.237463 45 H 3.313245 1.091540 2.178846 2.763497 4.186620 46 H 5.991932 4.195688 2.767957 2.164036 1.091870 47 H 6.786336 4.711890 3.502371 2.170383 1.092123 48 H 5.787565 4.240168 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737791 6.609428 5.703027 0.000000 20 C 3.595594 2.535449 1.474348 4.228776 0.000000 21 C 4.715889 3.025212 2.502091 3.721551 1.400788 22 C 5.972967 4.402927 3.774321 2.455155 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539454 4.938564 3.764852 2.455697 2.420779 25 C 4.155199 3.758068 2.486972 3.723077 1.400146 26 C 3.861144 6.236684 5.761372 10.327921 6.781744 27 C 4.888406 7.255707 6.591165 10.609833 7.425905 28 C 6.138534 8.540381 7.941088 11.958264 8.807422 29 C 6.574913 8.973689 8.563274 12.979126 9.578878 30 C 5.853506 8.176274 7.947067 12.757348 9.094496 31 C 4.505100 6.810733 6.585063 11.495735 7.753079 32 H 6.788914 8.019778 7.120538 8.983401 7.223149 33 H 5.690463 7.598446 7.197674 11.300988 8.072286 34 H 2.504688 4.260992 3.244878 7.134552 3.842407 35 H 2.120530 4.257472 4.328007 9.804900 5.703334 36 H 3.489345 1.079789 2.209214 6.600762 2.935601 37 H 4.817780 2.736326 2.724472 4.588993 2.160331 38 H 6.862286 5.069997 4.650050 2.672326 3.405781 39 H 6.185085 5.878839 4.636388 2.673430 3.405573 40 H 3.774809 4.025585 2.684693 4.598869 2.150006 41 H 4.927423 7.185822 6.345013 9.879733 6.994638 42 H 7.640291 10.040520 9.641590 14.004915 10.652590 43 H 6.486261 8.714652 8.629113 13.629420 9.850472 44 H 3.346435 5.072537 4.942821 9.818199 6.063527 45 H 2.568042 3.920104 3.501838 8.052990 4.426009 46 H 2.756480 4.792955 4.176464 8.557187 5.071407 47 H 2.695912 4.495569 4.397036 9.427636 5.582312 48 H 3.437557 5.712122 5.400471 10.232205 6.522814 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407780 1.387011 0.000000 26 C 8.040621 9.090354 9.055521 7.963844 6.748005 27 C 8.745388 9.665184 9.434395 8.229455 7.135689 28 C 10.127228 11.051303 10.803431 9.580471 8.506786 29 C 10.857408 11.880510 11.761681 10.597299 9.443608 30 C 10.304797 11.424967 11.467201 10.398937 9.160064 31 C 8.941123 10.082177 10.179474 9.159746 7.891885 32 H 8.018065 8.471207 8.183203 7.399682 6.885471 33 H 9.083689 10.056118 10.119550 9.224184 8.159511 34 H 5.164890 6.049785 5.881151 4.765442 3.585592 35 H 6.797222 8.069094 8.395331 7.546513 6.170301 36 H 2.925425 4.245402 5.260431 5.277676 4.281510 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335560 9.140744 8.776177 7.516150 6.523538 42 H 11.936903 12.950515 12.805813 11.622199 10.488560 43 H 11.010261 12.182456 12.310661 11.291791 10.020980 44 H 7.008267 8.169205 8.490611 7.734503 6.499915 45 H 5.359695 6.452168 6.740429 6.028816 4.845808 46 H 6.428559 7.414070 7.283398 6.127384 4.895896 47 H 6.782604 7.935679 8.076673 7.110055 5.797918 48 H 7.827493 8.928395 8.918407 7.807371 6.525345 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544900 5.476020 6.264493 7.038937 7.092944 33 H 3.034818 3.512325 3.880281 3.869251 3.431295 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741188 4.020839 4.968494 5.019567 4.063752 36 H 7.287580 8.329535 9.607633 10.007329 9.163342 37 H 8.326075 9.169388 10.532868 11.146643 10.470390 38 H 10.063528 10.683250 12.069419 12.867043 12.364886 39 H 8.202706 8.286527 9.589998 10.701491 10.643142 40 H 5.939818 6.211935 7.563726 8.552739 8.362293 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741303 3.983144 4.909244 4.960307 4.027795 45 H 3.456949 4.471118 5.687875 6.111809 5.415214 46 H 3.349255 3.698026 4.806169 5.522579 5.295070 47 H 4.008993 4.733378 5.660667 5.994465 5.439587 48 H 2.668674 3.179036 3.942075 4.286197 3.917014 31 32 33 34 35 31 C 0.000000 32 H 6.393472 0.000000 33 H 2.978168 4.163943 0.000000 34 H 4.435483 4.928626 4.897671 0.000000 35 H 2.794233 7.125436 4.732072 3.525415 0.000000 36 H 7.802123 8.839844 8.525035 5.301016 5.200432 37 H 9.088613 8.481635 9.249692 5.693062 6.803267 38 H 11.008750 9.237426 10.896661 7.073171 8.938328 39 H 9.476071 7.437542 9.508733 5.044929 8.090190 40 H 7.150055 6.496104 7.571678 2.796141 5.628856 41 H 3.371672 5.128902 4.093441 3.183357 4.515376 42 H 3.388311 7.799555 4.631063 6.936517 6.026697 43 H 2.134222 7.888137 3.953959 6.557564 4.531530 44 H 2.794356 5.163907 2.704157 3.625313 2.586079 45 H 4.097226 4.597402 3.802836 2.518754 3.093428 46 H 4.291477 7.307717 6.166850 2.638702 3.062679 47 H 4.444629 8.538633 6.761868 3.911812 2.516201 48 H 3.115913 7.775850 5.644790 3.736520 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307205 0.000000 38 H 4.710553 2.465337 0.000000 39 H 6.291949 4.959200 4.300408 0.000000 40 H 4.750634 4.297057 4.959207 2.480373 0.000000 41 H 8.262572 8.872390 10.181825 7.468430 5.552290 42 H 11.069561 12.229754 13.941289 11.687629 9.578441 43 H 9.649587 11.089882 13.088974 11.590459 9.267742 44 H 5.959296 7.005608 8.971240 8.263980 6.072764 45 H 4.826624 5.466897 7.273142 6.602146 4.538036 46 H 5.805933 6.864313 8.441862 6.355403 4.010030 47 H 5.389050 6.971838 8.869988 7.526423 5.130874 48 H 6.710905 8.106948 9.920534 8.073320 5.681910 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476718 5.957383 4.500022 0.000000 45 H 4.551780 7.167041 6.063527 1.778650 0.000000 46 H 3.526539 6.486309 6.131802 4.755638 4.373532 47 H 4.898579 6.915770 6.024337 4.920834 4.846715 48 H 3.518214 5.189468 4.628754 4.444704 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722637 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9468506866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000084 -0.000011 0.000003 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3581 3415. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000163 -0.000003512 -0.000001769 2 9 -0.000001015 -0.000001579 -0.000000402 3 9 0.000001702 0.000003756 0.000001151 4 8 0.000000621 0.000001072 0.000000179 5 7 -0.000002290 0.000000836 0.000001069 6 7 -0.000002655 0.000001796 0.000001562 7 7 -0.000003502 0.000002857 0.000002525 8 7 0.000000362 -0.000001079 -0.000000793 9 7 0.000000957 0.000001362 0.000000050 10 6 -0.000003262 0.000002649 0.000002327 11 6 -0.000003010 0.000001398 0.000001718 12 6 -0.000002001 -0.000000556 0.000000576 13 6 0.000000125 0.000000482 -0.000000209 14 6 0.000000648 -0.000001518 -0.000000815 15 6 0.000002505 -0.000000872 -0.000001185 16 6 0.000000526 -0.000002071 -0.000001115 17 6 -0.000000028 -0.000003410 -0.000001702 18 6 0.000000485 -0.000001953 -0.000000823 19 6 0.000001650 0.000000397 0.000000482 20 6 0.000000763 -0.000001321 -0.000000785 21 6 0.000000003 -0.000001962 -0.000000992 22 6 0.000000021 -0.000001285 -0.000000746 23 6 0.000000645 0.000000181 -0.000000411 24 6 0.000001517 0.000000775 -0.000000103 25 6 0.000001086 0.000000206 -0.000000389 26 6 0.000000093 0.000000551 0.000000291 27 6 0.000000829 0.000002025 0.000000699 28 6 0.000000755 0.000002438 0.000001207 29 6 0.000000492 0.000001673 0.000000454 30 6 -0.000000306 0.000000267 0.000000276 31 6 -0.000000320 -0.000000247 0.000000274 32 1 -0.000003496 0.000003677 0.000002791 33 1 -0.000003024 0.000000999 0.000001384 34 1 0.000000724 0.000000693 0.000000262 35 1 0.000000183 -0.000002007 -0.000001056 36 1 -0.000000140 -0.000004197 -0.000001936 37 1 -0.000000670 -0.000003019 -0.000001223 38 1 -0.000000319 -0.000001902 -0.000000741 39 1 0.000002099 0.000001811 0.000000207 40 1 0.000001800 0.000000674 -0.000000273 41 1 0.000001248 0.000002667 0.000000811 42 1 0.000000475 0.000002078 0.000000826 43 1 -0.000000732 -0.000000399 -0.000000002 44 1 -0.000002251 -0.000001030 0.000000080 45 1 -0.000001744 -0.000000614 0.000000268 46 1 0.000002837 -0.000000149 -0.000001037 47 1 0.000002871 -0.000001984 -0.000001868 48 1 0.000002583 -0.000000655 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004197 RMS 0.000001587 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 0.000000109 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 25 38 39 73 76 77 96 105 108 110 112 116 DE= 3.27D-11 DEPred=-6.11D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00163 0.00212 0.00320 0.00373 0.00472 Eigenvalues --- 0.00669 0.00921 0.00977 0.01353 0.01602 Eigenvalues --- 0.01708 0.01814 0.01869 0.02034 0.02106 Eigenvalues --- 0.02149 0.02151 0.02173 0.02192 0.02205 Eigenvalues --- 0.02209 0.02220 0.02233 0.02235 0.02253 Eigenvalues --- 0.02261 0.02280 0.02301 0.02341 0.02416 Eigenvalues --- 0.02511 0.02843 0.03343 0.04140 0.04594 Eigenvalues --- 0.04649 0.04915 0.05178 0.05345 0.05547 Eigenvalues --- 0.05661 0.05915 0.06733 0.06911 0.07466 Eigenvalues --- 0.08042 0.08575 0.08862 0.09749 0.12356 Eigenvalues --- 0.14416 0.15290 0.15669 0.15771 0.15914 Eigenvalues --- 0.15965 0.15974 0.15995 0.16002 0.16009 Eigenvalues --- 0.16019 0.16024 0.16088 0.17146 0.17488 Eigenvalues --- 0.18880 0.19671 0.20195 0.21890 0.22017 Eigenvalues --- 0.22383 0.22813 0.22891 0.23709 0.24254 Eigenvalues --- 0.24341 0.24512 0.24739 0.24913 0.24985 Eigenvalues --- 0.25145 0.25329 0.25883 0.26599 0.27443 Eigenvalues --- 0.28115 0.29162 0.30070 0.30447 0.31557 Eigenvalues --- 0.32791 0.33680 0.34249 0.34323 0.34587 Eigenvalues --- 0.34645 0.34736 0.35008 0.35252 0.35447 Eigenvalues --- 0.35465 0.35501 0.35542 0.35578 0.35603 Eigenvalues --- 0.35697 0.35927 0.36078 0.36215 0.36937 Eigenvalues --- 0.37292 0.38879 0.40642 0.42492 0.42558 Eigenvalues --- 0.43483 0.43575 0.45185 0.45836 0.46202 Eigenvalues --- 0.46471 0.46930 0.47169 0.47369 0.48016 Eigenvalues --- 0.48087 0.49135 0.49724 0.51562 0.52712 Eigenvalues --- 0.53506 0.53961 0.54672 0.56216 0.60331 Eigenvalues --- 0.64701 0.67836 1.29183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.06308384D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60769 0.39231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 -0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 -0.00000 0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 -0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 0.00000 2.09766 A53 2.07997 0.00000 -0.00000 0.00000 -0.00000 2.07997 A54 2.08685 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 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.638111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962871 7.941679 6.658595 2 9 0 -2.021695 10.798221 2.891784 3 9 0 2.340158 9.548758 -0.065741 4 8 0 1.107780 8.410805 4.429557 5 7 0 1.137125 11.162252 5.060785 6 7 0 2.176253 10.890414 5.875285 7 7 0 2.718750 12.534287 4.423067 8 7 0 -0.480996 7.355510 6.489420 9 7 0 3.709328 4.232331 12.048016 10 6 0 3.097579 11.737418 5.457414 11 6 0 1.479980 12.138117 4.199636 12 6 0 -0.086315 10.389862 5.134537 13 6 0 -0.045580 9.171306 4.177168 14 6 0 -1.328653 8.303232 4.362003 15 6 0 -1.298323 7.074210 3.443596 16 6 0 -1.460456 7.856826 5.794843 17 6 0 -2.194791 7.253664 8.031964 18 6 0 -0.875202 7.013572 7.768236 19 6 0 2.936693 4.705271 11.327131 20 6 0 0.108122 6.427772 8.697543 21 6 0 -0.141864 6.379976 10.075015 22 6 0 0.780143 5.813320 10.940732 23 6 0 1.975530 5.291975 10.432134 24 6 0 2.241569 5.342705 9.059769 25 6 0 1.310152 5.908434 8.201740 26 6 0 0.055296 9.666599 2.739413 27 6 0 1.169649 9.361770 1.958931 28 6 0 1.256986 9.855264 0.666162 29 6 0 0.273915 10.652386 0.102190 30 6 0 -0.842608 10.962901 0.872029 31 6 0 -0.929580 10.468179 2.162360 32 1 0 4.074030 11.786695 5.917617 33 1 0 0.802425 12.521196 3.448704 34 1 0 0.991277 7.991002 5.300419 35 1 0 -2.195759 8.921221 4.114654 36 1 0 -2.751485 7.047849 8.934003 37 1 0 -1.055120 6.803937 10.478666 38 1 0 0.585981 5.779355 12.006706 39 1 0 3.170528 4.938123 8.674146 40 1 0 1.505543 5.945707 7.136340 41 1 0 1.963374 8.748347 2.365251 42 1 0 0.385679 11.017533 -0.911555 43 1 0 -1.644742 11.582286 0.488378 44 1 0 -0.932469 11.037358 4.898129 45 1 0 -0.174719 10.048372 6.167508 46 1 0 -0.407993 6.477756 3.652726 47 1 0 -2.184022 6.456663 3.607622 48 1 0 -1.277963 7.380589 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452986 3.849056 5.507443 2.823078 0.000000 6 N 5.976555 5.150976 6.092840 3.062715 1.347996 7 N 7.640056 5.275469 5.404268 4.427004 2.188767 8 N 2.555761 5.212389 7.465882 2.807293 4.376141 9 N 9.344697 12.640891 13.299704 9.070205 10.171599 10 C 7.251174 5.802716 5.989087 4.010254 2.081228 11 C 6.587526 3.970835 5.063411 3.752899 1.345897 12 C 4.073197 2.990384 5.799838 2.416511 1.448734 13 C 4.022444 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439742 3.839578 15 C 3.722827 3.833539 5.628266 2.923685 5.025813 16 C 1.735085 4.170677 7.187054 2.960867 4.267565 17 C 1.717396 6.246222 9.560651 5.022279 5.933517 18 C 2.539891 6.278360 8.839508 4.126894 5.347083 19 C 8.189897 11.526697 12.394061 8.040674 9.175955 20 C 3.985000 7.572568 9.566488 4.811179 6.058066 21 C 4.697757 8.640224 10.910387 6.128383 7.046168 22 C 6.072624 9.873454 11.727301 7.017812 7.956902 23 C 6.756355 10.156448 11.333955 6.819899 8.000904 24 C 6.293369 9.272655 10.048659 5.669002 7.146944 25 C 4.977359 7.950274 9.091981 4.531245 6.123573 26 C 5.238767 2.370164 3.619858 2.354003 2.965822 27 C 6.417260 3.621917 2.346136 2.648047 3.586683 28 C 7.574844 4.073366 1.342718 4.033840 4.586426 29 C 7.798152 3.615651 2.348522 4.944301 5.058928 30 C 6.863501 2.344520 3.606829 4.793037 4.637322 31 C 5.543790 1.354142 4.062138 3.677473 3.626827 32 H 8.053023 6.876817 6.619309 4.733877 3.122419 33 H 6.741872 3.354767 4.852972 4.236817 2.134843 34 H 4.181191 4.770745 5.748196 0.973760 3.183634 35 H 2.831890 2.246962 6.200327 3.357537 4.126197 36 H 2.453792 7.148867 10.638363 6.086182 6.859404 37 H 4.418926 8.628404 11.412558 6.622075 7.290698 38 H 6.772908 10.727105 12.768301 8.038034 8.804837 39 H 7.120560 9.733224 9.916305 5.859265 7.478696 40 H 4.917201 7.348780 8.096205 3.682608 5.626367 41 H 6.584179 4.512206 2.586957 2.259941 3.711540 42 H 8.830677 4.506544 2.587024 5.986981 6.021168 43 H 7.284440 2.556015 4.507961 5.759128 5.368623 44 H 4.099391 2.295435 6.129113 3.358713 2.079729 45 H 3.528897 3.834574 6.740001 2.710517 2.046094 46 H 4.207816 4.674344 5.550711 2.576376 5.129769 47 H 3.481424 4.403170 6.597185 3.915381 5.940057 48 H 4.618351 3.532678 4.883506 3.300181 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464716 6.428680 0.000000 9 N 9.207768 11.315633 7.629617 0.000000 10 C 1.319421 1.359553 5.750857 10.006827 0.000000 11 C 2.202126 1.319630 5.653484 11.360832 2.087867 12 C 2.432791 3.601824 3.346457 10.005912 3.472367 13 C 3.282602 4.360232 2.972073 10.022129 4.254810 14 C 4.611714 5.855513 2.478428 10.051283 5.708335 15 C 5.705191 6.848991 3.166101 10.353206 6.717508 16 C 4.736537 6.420761 1.301190 8.886270 5.995709 17 C 6.081385 8.065482 2.308009 7.753435 7.398752 18 C 5.284368 7.388162 1.381191 6.860739 6.590721 19 C 8.279909 10.440646 6.489054 1.157718 9.161362 20 C 5.670757 7.897851 2.466489 5.386493 6.901277 21 C 6.584486 8.831940 3.731376 4.830817 7.779358 22 C 7.306488 9.560834 4.876782 3.507953 8.398346 23 C 7.221335 9.439933 5.083079 2.596146 8.218915 24 C 6.397053 8.570038 4.250934 3.509539 7.389321 25 C 5.566206 7.756574 2.869544 4.833136 6.686051 26 C 3.978678 4.260553 4.437488 11.381270 4.575074 27 C 4.322943 4.305409 5.222551 11.599601 4.647580 28 C 5.389949 4.840275 6.571125 12.929731 5.466844 29 C 6.083105 5.309307 7.227447 13.990065 6.150511 30 C 5.843915 5.269004 6.685740 13.817502 6.095138 31 C 4.859043 4.763393 5.349148 12.575033 5.355964 32 H 2.099207 2.151594 6.380489 9.735667 1.080589 33 H 3.230347 2.149850 6.130044 12.292417 3.149119 34 H 3.184530 4.939164 1.996287 8.188130 4.300789 35 H 5.108036 6.107517 3.321352 10.945043 6.144379 36 H 6.957275 8.965100 3.350487 7.704955 8.263793 37 H 6.952135 9.151463 4.067915 5.637019 8.172950 38 H 8.139177 10.377349 5.836364 3.485726 9.203252 39 H 6.652216 8.716506 4.893916 3.488759 7.522173 40 H 5.146867 7.227939 2.520394 5.649503 6.236769 41 H 4.117536 4.374761 4.992365 10.825834 4.447745 42 H 7.020222 6.016807 8.302769 15.001203 6.959627 43 H 6.640591 5.952155 7.431853 14.707587 6.870588 44 H 3.261990 3.974654 4.036340 10.907591 4.128458 45 H 2.514260 4.194641 2.729275 9.137425 3.750339 46 H 5.575809 6.859411 2.970288 9.616400 6.573429 47 H 6.619097 7.851091 3.465974 10.531831 7.694375 48 H 6.029973 6.829790 4.171014 11.311894 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756168 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550550 1.534563 0.000000 16 C 5.433259 2.956440 2.519247 1.506547 2.483372 17 C 7.214469 4.761984 4.812059 3.914128 4.678565 18 C 6.674036 4.354084 4.270815 3.670322 4.345712 19 C 10.400500 8.933161 8.942114 8.924770 9.257287 20 C 7.397379 5.332071 5.290029 4.937468 5.477219 21 C 8.384906 6.363222 6.525749 6.143769 6.767206 22 C 9.270125 7.443614 7.596295 7.343457 7.881428 23 C 9.271422 7.635718 7.632739 7.538686 7.920488 24 C 8.389192 6.804431 6.612793 6.601531 6.860783 25 C 7.406391 5.607232 5.355514 5.238505 5.550055 26 C 3.204743 2.505950 1.524018 2.531183 3.008096 27 C 3.581225 3.566355 2.536460 3.624468 3.678049 28 C 4.212670 4.696449 3.806788 4.770071 4.688070 29 C 4.522284 5.052049 4.347541 5.121792 5.142011 30 C 4.224750 4.366844 3.843046 4.414747 4.684287 31 C 3.570037 3.090480 2.553974 3.112023 3.646445 32 H 3.131142 4.457895 5.180793 6.613883 7.562438 33 H 1.081539 2.859104 3.531505 4.813193 5.838049 34 H 4.318462 2.635004 1.931291 2.521942 3.087162 35 H 4.885356 2.765289 2.165576 1.093144 2.160361 36 H 8.138204 5.719102 5.870134 4.950114 5.679520 37 H 8.620118 6.508237 6.806797 6.303672 7.044459 38 H 10.108582 8.302738 8.556043 8.275099 8.863075 39 H 8.644022 7.270303 6.963189 7.082455 7.203621 40 H 6.853527 5.127547 4.644047 4.613842 4.771954 41 H 3.884479 3.816378 2.738217 3.875898 3.821548 42 H 5.345791 6.096883 5.430436 6.173879 6.111710 43 H 4.883264 5.043547 4.687996 5.084985 5.401488 44 H 2.742166 1.091383 2.188266 2.814221 4.237459 45 H 3.313244 1.091540 2.178848 2.763499 4.186624 46 H 5.991932 4.195690 2.767959 2.164036 1.091870 47 H 6.786333 4.711889 3.502371 2.170383 1.092123 48 H 5.787560 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938567 3.764853 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761375 10.327930 6.781749 27 C 4.888407 7.255707 6.591166 10.609835 7.425906 28 C 6.138535 8.540382 7.941089 11.958266 8.807422 29 C 6.574914 8.973691 8.563276 12.979132 9.578880 30 C 5.853506 8.176276 7.947070 12.757359 9.094501 31 C 4.505100 6.810735 6.585067 11.495748 7.753086 32 H 6.788923 8.019785 7.120562 8.983482 7.223190 33 H 5.690461 7.598451 7.197687 11.301035 8.072310 34 H 2.504686 4.260990 3.244878 7.134559 3.842409 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817786 2.736322 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405573 40 H 3.774803 4.025589 2.684692 4.598870 2.150006 41 H 4.927425 7.185822 6.345014 9.879732 6.994637 42 H 7.640292 10.040521 9.641592 14.004920 10.652592 43 H 6.486261 8.714654 8.629117 13.629433 9.850479 44 H 3.346439 5.072545 4.942838 9.818239 6.063552 45 H 2.568048 3.920112 3.501859 8.053032 4.426040 46 H 2.756479 4.792953 4.176458 8.557168 5.071395 47 H 2.695912 4.495567 4.397029 9.427614 5.582298 48 H 3.437557 5.712121 5.400466 10.232191 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040636 9.090369 9.055529 7.963841 6.747999 27 C 8.745398 9.665193 9.434397 8.229447 7.135680 28 C 10.127237 11.051312 10.803431 9.580461 8.506776 29 C 10.857421 11.880523 11.761685 10.597292 9.443600 30 C 10.304814 11.424985 11.467210 10.398935 9.160059 31 C 8.941141 10.082196 10.179485 9.159745 7.891881 32 H 8.018126 8.471281 8.183273 7.399733 6.885506 33 H 9.083736 10.056171 10.119590 9.224202 8.159519 34 H 5.164899 6.049794 5.881156 4.765440 3.585587 35 H 6.797228 8.069100 8.395334 7.546511 6.170297 36 H 2.925420 4.245400 5.260434 5.277682 4.281516 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335566 9.140749 8.776175 7.516140 6.523527 42 H 11.936916 12.950527 12.805816 11.622191 10.488551 43 H 11.010281 12.182477 12.310673 11.291790 10.020975 44 H 7.008310 8.169251 8.490647 7.734522 6.499927 45 H 5.359741 6.452216 6.740469 6.028841 4.845826 46 H 6.428544 7.414052 7.283380 6.127367 4.895883 47 H 6.782585 7.935658 8.076653 7.110040 5.797907 48 H 7.827484 8.928383 8.918394 7.807357 6.525333 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544909 5.476029 6.264499 7.038943 7.092949 33 H 3.034801 3.512300 3.880253 3.869228 3.431279 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063753 36 H 7.287580 8.329535 9.607633 10.007330 9.163344 37 H 8.326098 9.169405 10.532885 11.146665 10.470416 38 H 10.063549 10.683264 12.069433 12.867063 12.364911 39 H 8.202696 8.286512 9.589981 10.701477 10.643131 40 H 5.939801 6.211914 7.563705 8.552719 8.362275 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349254 3.698031 4.806171 5.522576 5.295063 47 H 4.008993 4.733385 5.660672 5.994465 5.439581 48 H 2.668673 3.179045 3.942081 4.286196 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393478 0.000000 33 H 2.978154 4.163943 0.000000 34 H 4.435483 4.928649 4.897669 0.000000 35 H 2.794233 7.125439 4.732063 3.525414 0.000000 36 H 7.802124 8.839848 8.525040 5.301013 5.200431 37 H 9.088640 8.481700 9.249750 5.693075 6.803278 38 H 11.008775 9.237512 10.896726 7.073184 8.938338 39 H 9.476063 7.437588 9.508740 5.044922 8.090184 40 H 7.150039 6.496119 7.571663 2.796124 5.628846 41 H 3.371672 5.128911 4.093416 3.183356 4.515383 42 H 3.388312 7.799560 4.631041 6.936517 6.026701 43 H 2.134223 7.888141 3.953949 6.557564 4.531530 44 H 2.794352 5.163903 2.704157 3.625316 2.586073 45 H 4.097226 4.597400 3.802836 2.518762 3.093425 46 H 4.291471 7.307742 6.166839 2.638705 3.062679 47 H 4.444623 8.538650 6.761855 3.911813 2.516201 48 H 3.115904 7.775867 5.644772 3.736522 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291956 4.959199 4.300408 0.000000 40 H 4.750642 4.297056 4.959206 2.480373 0.000000 41 H 8.262572 8.872403 10.181835 7.468412 5.552269 42 H 11.069563 12.229777 13.941309 11.687612 9.578421 43 H 9.649590 11.089911 13.089003 11.590450 9.267725 44 H 5.959302 7.005661 8.971295 8.263991 6.072759 45 H 4.826630 5.466950 7.273197 6.602163 4.538037 46 H 5.805932 6.864300 8.441843 6.355387 4.010020 47 H 5.389049 6.971819 8.869964 7.526409 5.130869 48 H 6.710904 8.106942 9.920523 8.073305 5.681899 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526551 6.486306 6.131792 4.755636 4.373539 47 H 4.898591 6.915770 6.024328 4.920830 4.846719 48 H 3.518229 5.189466 4.628742 4.444697 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459332272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000041 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2195 1114. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000203 -0.000003709 -0.000001727 2 9 -0.000001075 -0.000001521 -0.000000331 3 9 0.000001458 0.000003784 0.000001376 4 8 0.000000646 0.000001103 0.000000360 5 7 -0.000002407 0.000000894 0.000001238 6 7 -0.000002567 0.000001642 0.000001851 7 7 -0.000003528 0.000002644 0.000002277 8 7 0.000000736 -0.000001195 -0.000000507 9 7 0.000001289 0.000001264 0.000000308 10 6 -0.000003349 0.000002746 0.000002205 11 6 -0.000002915 0.000001791 0.000001720 12 6 -0.000001623 -0.000000174 0.000000365 13 6 -0.000000027 -0.000000228 0.000000261 14 6 0.000000713 -0.000001253 -0.000000942 15 6 0.000002315 -0.000000994 -0.000001274 16 6 0.000000638 -0.000001884 -0.000001017 17 6 0.000000252 -0.000003407 -0.000001581 18 6 0.000000446 -0.000001938 -0.000001200 19 6 0.000000983 0.000000714 -0.000000041 20 6 0.000000423 -0.000001208 -0.000000831 21 6 -0.000000059 -0.000001914 -0.000000965 22 6 -0.000000068 -0.000001182 -0.000000544 23 6 0.000001003 0.000000014 -0.000000254 24 6 0.000001472 0.000000769 -0.000000357 25 6 0.000001361 0.000000053 -0.000000366 26 6 0.000000109 0.000000540 0.000000284 27 6 0.000000938 0.000001879 0.000000578 28 6 0.000001057 0.000002495 0.000000596 29 6 0.000000338 0.000001651 0.000000789 30 6 -0.000000190 0.000000310 0.000000163 31 6 -0.000000572 -0.000000091 -0.000000211 32 1 -0.000003487 0.000003538 0.000002795 33 1 -0.000003067 0.000001171 0.000001517 34 1 0.000000556 0.000000760 0.000000095 35 1 0.000000235 -0.000002093 -0.000001084 36 1 -0.000000200 -0.000004186 -0.000001941 37 1 -0.000000601 -0.000003004 -0.000001174 38 1 -0.000000340 -0.000001806 -0.000000705 39 1 0.000002095 0.000001773 0.000000182 40 1 0.000001801 0.000000579 -0.000000225 41 1 0.000001227 0.000002581 0.000000876 42 1 0.000000529 0.000002087 0.000000847 43 1 -0.000000691 -0.000000396 0.000000091 44 1 -0.000002315 -0.000001106 0.000000284 45 1 -0.000001866 -0.000000811 0.000000209 46 1 0.000002958 -0.000000174 -0.000000971 47 1 0.000002985 -0.000001896 -0.000001851 48 1 0.000002589 -0.000000609 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004186 RMS 0.000001582 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 0.000000075 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 38 73 77 96 105 108 110 112 117 DE= -3.46D-11 DEPred=-3.64D-11 R= 9.50D-01 Trust test= 9.50D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00171 0.00223 0.00290 0.00351 0.00454 Eigenvalues --- 0.00725 0.00922 0.00952 0.01316 0.01621 Eigenvalues --- 0.01687 0.01818 0.01869 0.02027 0.02106 Eigenvalues --- 0.02148 0.02152 0.02172 0.02187 0.02205 Eigenvalues --- 0.02210 0.02217 0.02232 0.02236 0.02256 Eigenvalues --- 0.02263 0.02279 0.02290 0.02337 0.02400 Eigenvalues --- 0.02513 0.02769 0.03436 0.03903 0.04534 Eigenvalues --- 0.04577 0.04945 0.05224 0.05427 0.05553 Eigenvalues --- 0.05661 0.05915 0.06661 0.06924 0.07230 Eigenvalues --- 0.07527 0.08592 0.08970 0.09613 0.12377 Eigenvalues --- 0.14247 0.15305 0.15617 0.15749 0.15914 Eigenvalues --- 0.15965 0.15974 0.15995 0.16003 0.16011 Eigenvalues --- 0.16015 0.16025 0.16079 0.17174 0.17524 Eigenvalues --- 0.18893 0.19806 0.20127 0.21909 0.21996 Eigenvalues --- 0.22445 0.22839 0.23010 0.23701 0.24297 Eigenvalues --- 0.24357 0.24502 0.24689 0.24843 0.24979 Eigenvalues --- 0.25149 0.25301 0.25887 0.26640 0.27462 Eigenvalues --- 0.28468 0.29181 0.29960 0.30422 0.31368 Eigenvalues --- 0.32957 0.33690 0.34127 0.34440 0.34608 Eigenvalues --- 0.34646 0.34709 0.34951 0.35168 0.35424 Eigenvalues --- 0.35458 0.35502 0.35532 0.35574 0.35580 Eigenvalues --- 0.35696 0.35895 0.36059 0.36242 0.36827 Eigenvalues --- 0.37716 0.38388 0.41721 0.42501 0.42633 Eigenvalues --- 0.43289 0.43671 0.44909 0.45835 0.46124 Eigenvalues --- 0.46480 0.46914 0.47192 0.47303 0.47992 Eigenvalues --- 0.48127 0.49131 0.49706 0.50634 0.51775 Eigenvalues --- 0.53239 0.53916 0.54171 0.56203 0.60318 Eigenvalues --- 0.64455 0.68092 1.29116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.11872701D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54017 0.45983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -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 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.530222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962876 7.941662 6.658587 2 9 0 -2.021696 10.798225 2.891789 3 9 0 2.340155 9.548767 -0.065742 4 8 0 1.107777 8.410801 4.429554 5 7 0 1.137125 11.162244 5.060792 6 7 0 2.176251 10.890400 5.875293 7 7 0 2.718759 12.534268 4.423075 8 7 0 -0.480998 7.355506 6.489415 9 7 0 3.709337 4.232363 12.048022 10 6 0 3.097582 11.737397 5.457422 11 6 0 1.479987 12.138106 4.199643 12 6 0 -0.086316 10.389856 5.134540 13 6 0 -0.045582 9.171303 4.177166 14 6 0 -1.328656 8.303228 4.361998 15 6 0 -1.298325 7.074210 3.443588 16 6 0 -1.460458 7.856818 5.794838 17 6 0 -2.194795 7.253651 8.031956 18 6 0 -0.875204 7.013565 7.768230 19 6 0 2.936700 4.705295 11.327136 20 6 0 0.108122 6.427771 8.697540 21 6 0 -0.141860 6.379992 10.075013 22 6 0 0.780149 5.813344 10.940733 23 6 0 1.975534 5.291990 10.432136 24 6 0 2.241567 5.342704 9.059769 25 6 0 1.310148 5.908425 8.201737 26 6 0 0.055294 9.666601 2.739413 27 6 0 1.169645 9.361772 1.958930 28 6 0 1.256983 9.855272 0.666162 29 6 0 0.273915 10.652399 0.102195 30 6 0 -0.842608 10.962912 0.872035 31 6 0 -0.929582 10.468184 2.162364 32 1 0 4.074033 11.786669 5.917626 33 1 0 0.802435 12.521189 3.448711 34 1 0 0.991275 7.990998 5.300416 35 1 0 -2.195761 8.921218 4.114651 36 1 0 -2.751490 7.047831 8.933994 37 1 0 -1.055112 6.803960 10.478663 38 1 0 0.585993 5.779392 12.006708 39 1 0 3.170524 4.938115 8.674147 40 1 0 1.505535 5.945686 7.136336 41 1 0 1.963370 8.748347 2.365247 42 1 0 0.385679 11.017550 -0.911549 43 1 0 -1.644741 11.582300 0.488387 44 1 0 -0.932470 11.037354 4.898135 45 1 0 -0.174722 10.048361 6.167509 46 1 0 -0.407994 6.477756 3.652716 47 1 0 -2.184023 6.456661 3.607612 48 1 0 -1.277965 7.380592 2.395322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820222 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664644 4.225886 4.798062 0.000000 5 N 5.452991 3.849057 5.507444 2.823076 0.000000 6 N 5.976557 5.150976 6.092844 3.062713 1.347996 7 N 7.640061 5.275472 5.404261 4.426995 2.188767 8 N 2.555762 5.212387 7.465881 2.807292 4.376133 9 N 9.344696 12.640882 13.299703 9.070200 10.171574 10 C 7.251176 5.802717 5.989085 4.010247 2.081228 11 C 6.587533 3.970837 5.063406 3.752893 1.345897 12 C 4.073201 2.990383 5.799839 2.416510 1.448734 13 C 4.022446 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722825 3.833541 5.628265 2.923685 5.025812 16 C 1.735085 4.170678 7.187054 2.960867 4.267564 17 C 1.717396 6.246222 9.560651 5.022279 5.933516 18 C 2.539891 6.278357 8.839508 4.126893 5.347076 19 C 8.189897 11.526689 12.394061 8.040670 9.175932 20 C 3.985000 7.572564 9.566488 4.811177 6.058053 21 C 4.697757 8.640213 10.910383 6.128376 7.046145 22 C 6.072623 9.873443 11.727297 7.017805 7.956876 23 C 6.756354 10.156441 11.333955 6.819896 8.000884 24 C 6.293369 9.272653 10.048663 5.669003 7.146933 25 C 4.977359 7.950275 9.091986 4.531248 6.123568 26 C 5.238768 2.370164 3.619858 2.354003 2.965824 27 C 6.417260 3.621917 2.346136 2.648048 3.586685 28 C 7.574845 4.073367 1.342717 4.033841 4.586427 29 C 7.798153 3.615651 2.348522 4.944302 5.058929 30 C 6.863503 2.344520 3.606829 4.793038 4.637323 31 C 5.543792 1.354142 4.062138 3.677473 3.626828 32 H 8.053024 6.876818 6.619307 4.733869 3.122419 33 H 6.741880 3.354771 4.852964 4.236812 2.134843 34 H 4.181193 4.770744 5.748197 0.973760 3.183629 35 H 2.831891 2.246963 6.200326 3.357537 4.126198 36 H 2.453792 7.148867 10.638364 6.086183 6.859403 37 H 4.418926 8.628389 11.412549 6.622066 7.290670 38 H 6.772908 10.727090 12.768293 8.038025 8.804805 39 H 7.120560 9.733226 9.916313 5.859270 7.478691 40 H 4.917201 7.348787 8.096216 3.682618 5.626374 41 H 6.584179 4.512206 2.586957 2.259941 3.711542 42 H 8.830678 4.506544 2.587024 5.986981 6.021168 43 H 7.284442 2.556015 4.507961 5.759128 5.368623 44 H 4.099396 2.295435 6.129114 3.358713 2.079730 45 H 3.528901 3.834573 6.740002 2.710516 2.046094 46 H 4.207815 4.674345 5.550708 2.576375 5.129766 47 H 3.481421 4.403172 6.597184 3.915380 5.940056 48 H 4.618349 3.532680 4.883504 3.300181 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464706 6.428669 0.000000 9 N 9.207736 11.315596 7.629616 0.000000 10 C 1.319421 1.359553 5.750845 10.006788 0.000000 11 C 2.202126 1.319630 5.653476 11.360803 2.087867 12 C 2.432790 3.601824 3.346452 10.005896 3.472366 13 C 3.282602 4.360228 2.972070 10.022122 4.254806 14 C 4.611712 5.855510 2.478428 10.051283 5.708332 15 C 5.705189 6.848985 3.166104 10.353215 6.717503 16 C 4.736533 6.420758 1.301190 8.886270 5.995705 17 C 6.081380 8.065480 2.308009 7.753435 7.398748 18 C 5.284358 7.388152 1.381191 6.860738 6.590710 19 C 8.279879 10.440612 6.489053 1.157718 9.161326 20 C 5.670740 7.897834 2.466489 5.386493 6.901258 21 C 6.584457 8.831912 3.731374 4.830817 7.779327 22 C 7.306455 9.560800 4.876780 3.507953 8.398310 23 C 7.221308 9.439904 5.083078 2.596146 8.218883 24 C 6.397037 8.570020 4.250935 3.509539 7.389301 25 C 5.566197 7.756563 2.869546 4.833136 6.686038 26 C 3.978680 4.260550 4.437487 11.381265 4.575073 27 C 4.322946 4.305403 5.222550 11.599598 4.647578 28 C 5.389953 4.840269 6.571125 12.929729 5.466843 29 C 6.083107 5.309303 7.227447 13.990060 6.150511 30 C 5.843917 5.269002 6.685739 13.817496 6.095138 31 C 4.859044 4.763393 5.349147 12.575026 5.355965 32 H 2.099207 2.151594 6.380475 9.735621 1.080589 33 H 3.230348 2.149850 6.130038 12.292391 3.149119 34 H 3.184523 4.939153 1.996286 8.188126 4.300778 35 H 5.108036 6.107517 3.321351 10.945042 6.144378 36 H 6.957271 8.965099 3.350487 7.704954 8.263790 37 H 6.952101 9.151431 4.067912 5.637019 8.172914 38 H 8.139138 10.377308 5.836362 3.485726 9.203209 39 H 6.652207 8.716492 4.893919 3.488760 7.522159 40 H 5.146872 7.227940 2.520399 5.649503 6.236769 41 H 4.117540 4.374753 4.992364 10.825832 4.447742 42 H 7.020224 6.016802 8.302769 15.001199 6.959626 43 H 6.640592 5.952155 7.431853 14.707580 6.870589 44 H 3.261990 3.974658 4.036336 10.907574 4.128460 45 H 2.514258 4.194641 2.729267 9.137406 3.750338 46 H 5.575805 6.859401 2.970293 9.616412 6.573421 47 H 6.619094 7.851087 3.465979 10.531844 7.694370 48 H 6.029972 6.829785 4.171017 11.311903 6.892287 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548381 1.560126 0.000000 15 C 5.825263 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956440 2.519247 1.506547 2.483373 17 C 7.214469 4.761983 4.812059 3.914128 4.678566 18 C 6.674029 4.354079 4.270813 3.670322 4.345715 19 C 10.400474 8.933146 8.942108 8.924770 9.257295 20 C 7.397366 5.332062 5.290025 4.937468 5.477224 21 C 8.384882 6.363204 6.525740 6.143766 6.767212 22 C 9.270097 7.443595 7.596286 7.343455 7.881435 23 C 9.271399 7.635704 7.632733 7.538686 7.920496 24 C 8.389179 6.804426 6.612793 6.601534 6.860790 25 C 7.406385 5.607230 5.355516 5.238508 5.550060 26 C 3.204741 2.505950 1.524018 2.531182 3.008095 27 C 3.581221 3.566356 2.536460 3.624467 3.678047 28 C 4.212666 4.696449 3.806789 4.770070 4.688070 29 C 4.522280 5.052049 4.347541 5.121793 5.142011 30 C 4.224749 4.366843 3.843046 4.414748 4.684289 31 C 3.570038 3.090480 2.553975 3.112023 3.646446 32 H 3.131142 4.457894 5.180789 6.613878 7.562431 33 H 1.081539 2.859105 3.531504 4.813194 5.838048 34 H 4.318454 2.635002 1.931290 2.521942 3.087163 35 H 4.885358 2.765290 2.165576 1.093144 2.160361 36 H 8.138205 5.719102 5.870135 4.950114 5.679520 37 H 8.620089 6.508215 6.806785 6.303667 7.044464 38 H 10.108548 8.302714 8.556031 8.275096 8.863082 39 H 8.644014 7.270302 6.963192 7.082459 7.203628 40 H 6.853531 5.127555 4.644056 4.613848 4.771958 41 H 3.884474 3.816379 2.738217 3.875897 3.821545 42 H 5.345787 6.096882 5.430437 6.173880 6.111712 43 H 4.883264 5.043545 4.687996 5.084987 5.401490 44 H 2.742170 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763499 4.186623 46 H 5.991926 4.195689 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787557 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715890 3.025212 2.502091 3.721552 1.400788 22 C 5.972968 4.402927 3.774321 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438429 2.790349 24 C 5.539453 4.938565 3.764853 2.455698 2.420779 25 C 4.155197 3.758069 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761374 10.327925 6.781746 27 C 4.888407 7.255707 6.591165 10.609833 7.425905 28 C 6.138536 8.540382 7.941089 11.958263 8.807421 29 C 6.574915 8.973691 8.563275 12.979128 9.578879 30 C 5.853507 8.176276 7.947069 12.757354 9.094499 31 C 4.505100 6.810735 6.585066 11.495742 7.753083 32 H 6.788918 8.019779 7.120548 8.983439 7.223168 33 H 5.690462 7.598453 7.197683 11.301012 8.072299 34 H 2.504686 4.260990 3.244877 7.134555 3.842407 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817783 2.736325 2.724472 4.588994 2.160331 38 H 6.862288 5.069997 4.650051 2.672326 3.405782 39 H 6.185083 5.878840 4.636388 2.673430 3.405573 40 H 3.774806 4.025587 2.684693 4.598870 2.150006 41 H 4.927425 7.185822 6.345013 9.879731 6.994637 42 H 7.640293 10.040522 9.641592 14.004916 10.652591 43 H 6.486262 8.714654 8.629116 13.629427 9.850477 44 H 3.346439 5.072545 4.942833 9.818222 6.063543 45 H 2.568047 3.920110 3.501852 8.053015 4.426028 46 H 2.756480 4.792955 4.176462 8.557179 5.071402 47 H 2.695912 4.495568 4.397032 9.427626 5.582305 48 H 3.437557 5.712121 5.400469 10.232199 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040628 9.090361 9.055524 7.963842 6.748002 27 C 8.745392 9.665187 9.434395 8.229450 7.135684 28 C 10.127231 11.051306 10.803429 9.580465 8.506780 29 C 10.857414 11.880515 11.761682 10.597295 9.443604 30 C 10.304805 11.424976 11.467205 10.398936 9.160062 31 C 8.941132 10.082187 10.179480 9.159745 7.891884 32 H 8.018091 8.471239 8.183236 7.399708 6.885490 33 H 9.083715 10.056147 10.119570 9.224192 8.159515 34 H 5.164893 6.049788 5.881153 4.765441 3.585590 35 H 6.797225 8.069097 8.395333 7.546512 6.170300 36 H 2.925423 4.245402 5.260433 5.277679 4.281513 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335562 9.140744 8.776174 7.516144 6.523532 42 H 11.936909 12.950520 12.805813 11.622194 10.488555 43 H 11.010271 12.182467 12.310667 11.291791 10.020978 44 H 7.008292 8.169231 8.490633 7.734517 6.499925 45 H 5.359720 6.452195 6.740453 6.028833 4.845822 46 H 6.428552 7.414062 7.283390 6.127376 4.895890 47 H 6.782595 7.935669 8.076663 7.110047 5.797912 48 H 7.827489 8.928390 8.918401 7.807365 6.525340 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544907 5.476027 6.264498 7.038942 7.092949 33 H 3.034798 3.512294 3.880246 3.869222 3.431276 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741190 4.020844 4.968498 5.019571 4.063754 36 H 7.287580 8.329535 9.607634 10.007331 9.163344 37 H 8.326086 9.169395 10.532875 11.146654 10.470403 38 H 10.063538 10.683255 12.069424 12.867052 12.364899 39 H 8.202701 8.286519 9.589988 10.701483 10.643136 40 H 5.939810 6.211925 7.563715 8.552730 8.362285 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909238 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111806 5.415212 46 H 3.349252 3.698028 4.806170 5.522576 5.295064 47 H 4.008993 4.733383 5.660672 5.994466 5.439584 48 H 2.668673 3.179043 3.942081 4.286197 3.917009 31 32 33 34 35 31 C 0.000000 32 H 6.393478 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928637 4.897663 0.000000 35 H 2.794233 7.125437 4.732066 3.525414 0.000000 36 H 7.802125 8.839843 8.525043 5.301014 5.200431 37 H 9.088626 8.481662 9.249725 5.693066 6.803272 38 H 11.008762 9.237463 10.896696 7.073175 8.938332 39 H 9.476067 7.437568 9.508735 5.044926 8.090187 40 H 7.150048 6.496116 7.571669 2.796135 5.628851 41 H 3.371672 5.128908 4.093410 3.183356 4.515382 42 H 3.388311 7.799560 4.631035 6.936517 6.026701 43 H 2.134222 7.888142 3.953948 6.557565 4.531531 44 H 2.794353 5.163904 2.704162 3.625315 2.586075 45 H 4.097226 4.597399 3.802838 2.518758 3.093425 46 H 4.291471 7.307732 6.166835 2.638706 3.062679 47 H 4.444624 8.538643 6.761855 3.911814 2.516201 48 H 3.115905 7.775862 5.644770 3.736524 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307200 0.000000 38 H 4.710551 2.465337 0.000000 39 H 6.291953 4.959199 4.300408 0.000000 40 H 4.750637 4.297057 4.959206 2.480373 0.000000 41 H 8.262572 8.872395 10.181828 7.468420 5.552280 42 H 11.069563 12.229765 13.941298 11.687620 9.578431 43 H 9.649590 11.089897 13.088989 11.590454 9.267734 44 H 5.959302 7.005637 8.971271 8.263990 6.072766 45 H 4.826630 5.466925 7.273171 6.602160 4.538043 46 H 5.805933 6.864308 8.441854 6.355395 4.010025 47 H 5.389049 6.971829 8.869977 7.526416 5.130870 48 H 6.710904 8.106945 9.920530 8.073313 5.681905 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957377 4.500020 0.000000 45 H 4.551777 7.167039 6.063527 1.778651 0.000000 46 H 3.526546 6.486306 6.131794 4.755637 4.373537 47 H 4.898588 6.915772 6.024331 4.920832 4.846718 48 H 3.518226 5.189468 4.628745 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9464880954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000023 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 950. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000129 -0.000003671 -0.000001735 2 9 -0.000001058 -0.000001537 -0.000000416 3 9 0.000001620 0.000003772 0.000001260 4 8 0.000000586 0.000001131 0.000000286 5 7 -0.000002372 0.000000969 0.000001164 6 7 -0.000002615 0.000001683 0.000001632 7 7 -0.000003559 0.000002789 0.000002424 8 7 0.000000668 -0.000001186 -0.000000875 9 7 0.000001187 0.000001211 0.000000220 10 6 -0.000003220 0.000002785 0.000002353 11 6 -0.000003051 0.000001473 0.000001673 12 6 -0.000001686 -0.000000318 0.000000401 13 6 -0.000000061 0.000000032 -0.000000006 14 6 0.000000700 -0.000001337 -0.000000848 15 6 0.000002382 -0.000000978 -0.000001241 16 6 0.000000417 -0.000001839 -0.000001122 17 6 -0.000000002 -0.000003323 -0.000001614 18 6 0.000000374 -0.000001952 -0.000000922 19 6 0.000000977 0.000000802 -0.000000061 20 6 0.000000592 -0.000001244 -0.000000770 21 6 -0.000000027 -0.000001995 -0.000000849 22 6 0.000000164 -0.000001385 -0.000000681 23 6 0.000000879 0.000000039 -0.000000245 24 6 0.000001505 0.000000768 -0.000000033 25 6 0.000001403 0.000000122 -0.000000368 26 6 0.000000160 0.000000626 0.000000188 27 6 0.000000752 0.000001998 0.000000725 28 6 0.000000953 0.000002430 0.000000900 29 6 0.000000369 0.000001648 0.000000620 30 6 -0.000000334 0.000000280 0.000000251 31 6 -0.000000308 -0.000000258 0.000000097 32 1 -0.000003474 0.000003603 0.000002826 33 1 -0.000003018 0.000001093 0.000001513 34 1 0.000000637 0.000000705 0.000000158 35 1 0.000000271 -0.000002136 -0.000001051 36 1 -0.000000153 -0.000004196 -0.000001916 37 1 -0.000000670 -0.000003016 -0.000001217 38 1 -0.000000362 -0.000001884 -0.000000789 39 1 0.000002062 0.000001844 0.000000200 40 1 0.000001798 0.000000679 -0.000000291 41 1 0.000001244 0.000002635 0.000000838 42 1 0.000000513 0.000002083 0.000000795 43 1 -0.000000725 -0.000000401 0.000000033 44 1 -0.000002233 -0.000001093 0.000000218 45 1 -0.000001855 -0.000000714 0.000000238 46 1 0.000002903 -0.000000172 -0.000001006 47 1 0.000002950 -0.000001926 -0.000001854 48 1 0.000002587 -0.000000638 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001584 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 0.000000066 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 38 73 77 96 105 108 110 112 118 DE= 1.02D-10 DEPred=-1.53D-11 R=-6.69D+00 Trust test=-6.69D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00152 0.00219 0.00372 0.00431 0.00481 Eigenvalues --- 0.00692 0.00951 0.00959 0.01373 0.01619 Eigenvalues --- 0.01715 0.01825 0.01882 0.02036 0.02106 Eigenvalues --- 0.02149 0.02152 0.02177 0.02200 0.02206 Eigenvalues --- 0.02211 0.02218 0.02233 0.02237 0.02254 Eigenvalues --- 0.02264 0.02279 0.02305 0.02342 0.02428 Eigenvalues --- 0.02514 0.02873 0.03437 0.04101 0.04566 Eigenvalues --- 0.04659 0.04995 0.05182 0.05439 0.05547 Eigenvalues --- 0.05660 0.05938 0.06437 0.06903 0.07252 Eigenvalues --- 0.07514 0.08538 0.08759 0.09507 0.12371 Eigenvalues --- 0.14312 0.15167 0.15655 0.15736 0.15910 Eigenvalues --- 0.15969 0.15973 0.15992 0.16003 0.16011 Eigenvalues --- 0.16019 0.16027 0.16078 0.17115 0.17409 Eigenvalues --- 0.18890 0.19658 0.20358 0.21960 0.21978 Eigenvalues --- 0.22624 0.22840 0.22926 0.23702 0.24198 Eigenvalues --- 0.24333 0.24463 0.24570 0.24853 0.24963 Eigenvalues --- 0.25133 0.25272 0.25874 0.26556 0.27305 Eigenvalues --- 0.28212 0.29183 0.29950 0.30417 0.31413 Eigenvalues --- 0.32633 0.33799 0.34191 0.34344 0.34566 Eigenvalues --- 0.34647 0.34702 0.34980 0.35210 0.35421 Eigenvalues --- 0.35471 0.35500 0.35541 0.35579 0.35584 Eigenvalues --- 0.35695 0.35926 0.36082 0.36184 0.36799 Eigenvalues --- 0.37141 0.39270 0.39626 0.42517 0.42662 Eigenvalues --- 0.43040 0.43541 0.45059 0.45820 0.45986 Eigenvalues --- 0.46362 0.46929 0.47085 0.47344 0.47993 Eigenvalues --- 0.48107 0.49268 0.49754 0.50011 0.51661 Eigenvalues --- 0.53106 0.53702 0.54186 0.56160 0.60290 Eigenvalues --- 0.64904 0.67789 1.29399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.12554504D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52049012D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 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-3.10955 D102 0.02514 -0.00000 0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.574348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941717 6.658615 2 9 0 -2.021695 10.798218 2.891773 3 9 0 2.340159 9.548729 -0.065742 4 8 0 1.107783 8.410820 4.429569 5 7 0 1.137121 11.162271 5.060777 6 7 0 2.176245 10.890446 5.875288 7 7 0 2.718748 12.534301 4.423052 8 7 0 -0.480995 7.355519 6.489428 9 7 0 3.709317 4.232274 12.047997 10 6 0 3.097571 11.737446 5.457411 11 6 0 1.479980 12.138125 4.199617 12 6 0 -0.086317 10.389879 5.134532 13 6 0 -0.045578 9.171316 4.177171 14 6 0 -1.328651 8.303242 4.362011 15 6 0 -1.298319 7.074215 3.443612 16 6 0 -1.460452 7.856844 5.794855 17 6 0 -2.194783 7.253697 8.031980 18 6 0 -0.875198 7.013587 7.768246 19 6 0 2.936685 4.705229 11.327118 20 6 0 0.108125 6.427775 8.697548 21 6 0 -0.141878 6.379932 10.075015 22 6 0 0.780125 5.813262 10.940727 23 6 0 1.975526 5.291949 10.432128 24 6 0 2.241582 5.342726 9.059768 25 6 0 1.310168 5.908469 8.201744 26 6 0 0.055298 9.666597 2.739412 27 6 0 1.169650 9.361761 1.958933 28 6 0 1.256986 9.855242 0.666158 29 6 0 0.273915 10.652358 0.102179 30 6 0 -0.842609 10.962879 0.872016 31 6 0 -0.929580 10.468170 2.162352 32 1 0 4.074020 11.786732 5.917620 33 1 0 0.802430 12.521193 3.448676 34 1 0 0.991275 7.991017 5.300430 35 1 0 -2.195757 8.921229 4.114659 36 1 0 -2.751476 7.047892 8.934023 37 1 0 -1.055146 6.803866 10.478669 38 1 0 0.585950 5.779261 12.006696 39 1 0 3.170552 4.938169 8.674144 40 1 0 1.505572 5.945776 7.136348 41 1 0 1.963377 8.748343 2.365259 42 1 0 0.385678 11.017494 -0.911570 43 1 0 -1.644744 11.582259 0.488359 44 1 0 -0.932473 11.037371 4.898119 45 1 0 -0.174722 10.048395 6.167505 46 1 0 -0.407986 6.477766 3.652743 47 1 0 -2.184014 6.456664 3.607646 48 1 0 -1.277964 7.380587 2.395344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820217 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664637 4.225886 4.798063 0.000000 5 N 5.452973 3.849056 5.507451 2.823078 0.000000 6 N 5.976539 5.150977 6.092857 3.062721 1.347996 7 N 7.640042 5.275471 5.404279 4.427001 2.188767 8 N 2.555761 5.212395 7.465877 2.807293 4.376152 9 N 9.344697 12.640908 13.299698 9.070208 10.171641 10 C 7.251158 5.802718 5.989105 4.010256 2.081228 11 C 6.587515 3.970835 5.063415 3.752894 1.345898 12 C 4.073185 2.990384 5.799842 2.416510 1.448734 13 C 4.022439 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883570 2.439742 3.839577 15 C 3.722835 3.833537 5.628260 2.923688 5.025813 16 C 1.735085 4.170679 7.187051 2.960865 4.267564 17 C 1.717396 6.246225 9.560647 5.022274 5.933514 18 C 2.539891 6.278366 8.839504 4.126892 5.347092 19 C 8.189898 11.526713 12.394055 8.040677 9.175993 20 C 3.985000 7.572578 9.566482 4.811178 6.058085 21 C 4.697756 8.640251 10.910396 6.128395 7.046218 22 C 6.072623 9.873482 11.727309 7.017823 7.956956 23 C 6.756356 10.156462 11.333949 6.819901 8.000938 24 C 6.293371 9.272653 10.048637 5.668990 7.146948 25 C 4.977362 7.950268 9.091958 4.531228 6.123566 26 C 5.238764 2.370164 3.619858 2.354003 2.965825 27 C 6.417257 3.621917 2.346136 2.648048 3.586689 28 C 7.574841 4.073366 1.342717 4.033841 4.586433 29 C 7.798149 3.615651 2.348522 4.944302 5.058936 30 C 6.863499 2.344520 3.606829 4.793038 4.637328 31 C 5.543787 1.354143 4.062138 3.677473 3.626831 32 H 8.053006 6.876819 6.619331 4.733882 3.122419 33 H 6.741863 3.354767 4.852967 4.236809 2.134843 34 H 4.181183 4.770744 5.748196 0.973760 3.183639 35 H 2.831890 2.246962 6.200326 3.357537 4.126195 36 H 2.453791 7.148868 10.638359 6.086177 6.859398 37 H 4.418925 8.628445 11.412579 6.622097 7.290767 38 H 6.772906 10.727142 12.768316 8.038052 8.804907 39 H 7.120563 9.733212 9.916271 5.859244 7.478683 40 H 4.917205 7.348757 8.096166 3.682572 5.626328 41 H 6.584175 4.512205 2.586958 2.259942 3.711544 42 H 8.830675 4.506544 2.587023 5.986982 6.021176 43 H 7.284438 2.556014 4.507962 5.759129 5.368628 44 H 4.099378 2.295436 6.129118 3.358713 2.079730 45 H 3.528881 3.834575 6.740004 2.710515 2.046094 46 H 4.207827 4.674339 5.550698 2.576376 5.129767 47 H 3.481436 4.403171 6.597180 3.915381 5.940056 48 H 4.618357 3.532674 4.883503 3.300188 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464729 6.428689 0.000000 9 N 9.207817 11.315682 7.629617 0.000000 10 C 1.319421 1.359553 5.750868 10.006880 0.000000 11 C 2.202126 1.319630 5.653493 11.360875 2.087867 12 C 2.432791 3.601824 3.346469 10.005944 3.472367 13 C 3.282606 4.360231 2.972076 10.022139 4.254812 14 C 4.611716 5.855512 2.478427 10.051281 5.708336 15 C 5.705196 6.848990 3.166092 10.353186 6.717511 16 C 4.736536 6.420759 1.301190 8.886270 5.995708 17 C 6.081377 8.065477 2.308009 7.753436 7.398745 18 C 5.284376 7.388169 1.381191 6.860739 6.590728 19 C 8.279954 10.440689 6.489054 1.157718 9.161410 20 C 5.670777 7.897868 2.466489 5.386494 6.901296 21 C 6.584538 8.831994 3.731382 4.830817 7.779412 22 C 7.306546 9.560894 4.876786 3.507953 8.398408 23 C 7.221374 9.439969 5.083079 2.596146 8.218955 24 C 6.397060 8.570039 4.250930 3.509538 7.389326 25 C 5.566201 7.756562 2.869538 4.833136 6.686041 26 C 3.978686 4.260555 4.437489 11.381277 4.575080 27 C 4.322956 4.305414 5.222549 11.599601 4.647592 28 C 5.389964 4.840284 6.571123 12.929731 5.466859 29 C 6.083118 5.309318 7.227446 13.990068 6.150525 30 C 5.843924 5.269012 6.685741 13.817511 6.095148 31 C 4.859049 4.763397 5.349151 12.575044 5.355971 32 H 2.099207 2.151594 6.380499 9.735726 1.080589 33 H 3.230348 2.149850 6.130052 12.292456 3.149119 34 H 3.184542 4.939168 1.996284 8.188135 4.300798 35 H 5.108035 6.107516 3.321352 10.945046 6.144378 36 H 6.957263 8.965092 3.350487 7.704958 8.263782 37 H 6.952204 9.151538 4.067925 5.637018 8.173023 38 H 8.139252 10.377430 5.836370 3.485727 9.203334 39 H 6.652206 8.716486 4.893910 3.488759 7.522158 40 H 5.146828 7.227892 2.520383 5.649502 6.236724 41 H 4.117550 4.374765 4.992362 10.825830 4.447756 42 H 7.020236 6.016819 8.302768 15.001205 6.959642 43 H 6.640599 5.952163 7.431855 14.707599 6.870598 44 H 3.261988 3.974657 4.036352 10.907626 4.128458 45 H 2.514257 4.194641 2.729290 9.137462 3.750338 46 H 5.575814 6.859406 2.970279 9.616376 6.573431 47 H 6.619100 7.851091 3.465961 10.531799 7.694377 48 H 6.029982 6.829793 4.171008 11.311876 6.892299 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550191 0.000000 14 C 4.756166 2.548379 1.560126 0.000000 15 C 5.825262 3.914306 2.550550 1.534563 0.000000 16 C 5.433258 2.956440 2.519247 1.506546 2.483372 17 C 7.214467 4.761982 4.812057 3.914128 4.678566 18 C 6.674044 4.354093 4.270817 3.670322 4.345707 19 C 10.400539 8.933192 8.942124 8.924769 9.257268 20 C 7.397396 5.332088 5.290033 4.937467 5.477208 21 C 8.384958 6.363265 6.525769 6.143774 6.767192 22 C 9.270180 7.443657 7.596314 7.343461 7.881412 23 C 9.271455 7.635745 7.632747 7.538685 7.920472 24 C 8.389193 6.804435 6.612787 6.601525 6.860769 25 C 7.406381 5.607227 5.355503 5.238497 5.550044 26 C 3.204742 2.505951 1.524018 2.531182 3.008093 27 C 3.581225 3.566358 2.536461 3.624466 3.678045 28 C 4.212673 4.696452 3.806789 4.770069 4.688064 29 C 4.522289 5.052053 4.347542 5.121790 5.142003 30 C 4.224755 4.366847 3.843047 4.414745 4.684281 31 C 3.570039 3.090482 2.553975 3.112021 3.646441 32 H 3.131142 4.457894 5.180796 6.613884 7.562443 33 H 1.081540 2.859104 3.531500 4.813190 5.838042 34 H 4.318464 2.635008 1.931290 2.521937 3.087157 35 H 4.885354 2.765287 2.165576 1.093144 2.160361 36 H 8.138200 5.719098 5.870132 4.950113 5.679521 37 H 8.620190 6.508296 6.806829 6.303684 7.044447 38 H 10.108656 8.302794 8.556070 8.275106 8.863057 39 H 8.644003 7.270295 6.963174 7.082444 7.203607 40 H 6.853483 5.127517 4.644018 4.613828 4.771947 41 H 3.884477 3.816380 2.738217 3.875897 3.821545 42 H 5.345797 6.096887 5.430437 6.173876 6.111703 43 H 4.883270 5.043549 4.687996 5.084983 5.401481 44 H 2.742169 1.091383 2.188266 2.814220 4.237457 45 H 3.313245 1.091540 2.178847 2.763497 4.186623 46 H 5.991924 4.195688 2.767956 2.164035 1.091870 47 H 6.786331 4.711889 3.502371 2.170383 1.092123 48 H 5.787558 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609432 5.703029 0.000000 20 C 3.595594 2.535451 1.474348 4.228777 0.000000 21 C 4.715896 3.025206 2.502091 3.721552 1.400788 22 C 5.972973 4.402923 3.774322 2.455155 2.420963 23 C 6.315768 5.196214 4.264613 1.438428 2.790350 24 C 5.539449 4.938571 3.764853 2.455697 2.420779 25 C 4.155192 3.758077 2.486972 3.723078 1.400146 26 C 3.861144 6.236684 5.761376 10.327937 6.781751 27 C 4.888406 7.255705 6.591164 10.609835 7.425904 28 C 6.138533 8.540379 7.941087 11.958265 8.807419 29 C 6.574913 8.973690 8.563276 12.979135 9.578880 30 C 5.853506 8.176277 7.947072 12.757367 9.094505 31 C 4.505100 6.810735 6.585070 11.495758 7.753091 32 H 6.788922 8.019776 7.120567 8.983534 7.223209 33 H 5.690460 7.598452 7.197696 11.301070 8.072327 34 H 2.504680 4.260982 3.244873 7.134563 3.842407 35 H 2.120529 4.257472 4.328010 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600769 2.935606 37 H 4.817795 2.736312 2.724473 4.588993 2.160332 38 H 6.862294 5.069990 4.650051 2.672326 3.405782 39 H 6.185076 5.878848 4.636388 2.673430 3.405573 40 H 3.774796 4.025598 2.684694 4.598869 2.150006 41 H 4.927423 7.185818 6.345010 9.879728 6.994632 42 H 7.640290 10.040520 9.641591 14.004922 10.652592 43 H 6.486261 8.714655 8.629120 13.629444 9.850484 44 H 3.346439 5.072544 4.942848 9.818271 6.063570 45 H 2.568047 3.920109 3.501870 8.053067 4.426061 46 H 2.756480 4.792956 4.176453 8.557146 5.071383 47 H 2.695910 4.495566 4.397017 9.427584 5.582279 48 H 3.437557 5.712121 5.400462 10.232175 6.522796 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040655 9.090387 9.055534 7.963831 6.747985 27 C 8.745411 9.665205 9.434396 8.229431 7.135662 28 C 10.127250 11.051323 10.803430 9.580444 8.506756 29 C 10.857438 11.880539 11.761687 10.597278 9.443583 30 C 10.304835 11.425006 11.467217 10.398925 9.160045 31 C 8.941164 10.082218 10.179494 9.159738 7.891870 32 H 8.018180 8.471345 8.183315 7.399738 6.885497 33 H 9.083786 10.056224 10.119620 9.224201 8.159508 34 H 5.164910 6.049805 5.881159 4.765431 3.585571 35 H 6.797238 8.069109 8.395337 7.546506 6.170291 36 H 2.925411 4.245394 5.260437 5.277691 4.281527 37 H 1.084764 2.136120 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335575 9.140756 8.776171 7.516121 6.523506 42 H 11.936932 12.950543 12.805817 11.622175 10.488533 43 H 11.010304 12.182500 12.310682 11.291782 10.020964 44 H 7.008354 8.169296 8.490676 7.734528 6.499924 45 H 5.359789 6.452265 6.740501 6.028850 4.845825 46 H 6.428528 7.414032 7.283361 6.127352 4.895872 47 H 6.782557 7.935626 8.076626 7.110021 5.797894 48 H 7.827474 8.928371 8.918380 7.807345 6.525323 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544917 5.476043 6.264517 7.038959 7.092961 33 H 3.034794 3.512292 3.880248 3.869227 3.431279 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020844 4.968498 5.019570 4.063752 36 H 7.287578 8.329532 9.607631 10.007328 9.163343 37 H 8.326128 9.169430 10.532911 11.146696 10.470451 38 H 10.063575 10.683284 12.069454 12.867088 12.364942 39 H 8.202676 8.286485 9.589952 10.701450 10.643110 40 H 5.939769 6.211878 7.563668 8.552685 8.362245 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983141 4.909242 4.960307 4.027795 45 H 3.456950 4.471116 5.687874 6.111810 5.415215 46 H 3.349247 3.698021 4.806159 5.522564 5.295053 47 H 4.008992 4.733382 5.660668 5.994460 5.439578 48 H 2.668673 3.179044 3.942077 4.286189 3.916999 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928660 4.897668 0.000000 35 H 2.794233 7.125438 4.732060 3.525410 0.000000 36 H 7.802124 8.839835 8.525039 5.301006 5.200431 37 H 9.088675 8.481772 9.249822 5.693094 6.803296 38 H 11.008807 9.237597 10.896799 7.073200 8.938350 39 H 9.476045 7.437572 9.508720 5.044905 8.090175 40 H 7.150011 6.496074 7.571621 2.796088 5.628833 41 H 3.371672 5.128926 4.093407 3.183356 4.515383 42 H 3.388311 7.799579 4.631041 6.936517 6.026700 43 H 2.134222 7.888152 3.953951 6.557564 4.531529 44 H 2.794356 5.163902 2.704163 3.625319 2.586070 45 H 4.097227 4.597398 3.802839 2.518764 3.093422 46 H 4.291463 7.307746 6.166827 2.638699 3.062679 47 H 4.444622 8.538652 6.761851 3.911805 2.516203 48 H 3.115899 7.775877 5.644765 3.736522 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307166 0.000000 38 H 4.710537 2.465335 0.000000 39 H 6.291969 4.959199 4.300408 0.000000 40 H 4.750658 4.297057 4.959206 2.480372 0.000000 41 H 8.262567 8.872423 10.181850 7.468382 5.552230 42 H 11.069561 12.229807 13.941334 11.687584 9.578386 43 H 9.649590 11.089948 13.089036 11.590430 9.267696 44 H 5.959298 7.005722 8.971354 8.263984 6.072732 45 H 4.826624 5.467015 7.273258 6.602159 4.538009 46 H 5.805937 6.864286 8.441821 6.355372 4.010015 47 H 5.389050 6.971790 8.869928 7.526394 5.130867 48 H 6.710905 8.106935 9.920510 8.073291 5.681891 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957383 4.500024 0.000000 45 H 4.551777 7.167043 6.063530 1.778651 0.000000 46 H 3.526542 6.486293 6.131782 4.755634 4.373538 47 H 4.898588 6.915764 6.024324 4.920829 4.846717 48 H 3.518232 5.189458 4.628733 4.444696 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9453969246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000083 0.000004 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3498 3323. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3109 1499. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000073 -0.000003768 -0.000001822 2 9 -0.000001002 -0.000001563 -0.000000418 3 9 0.000001660 0.000003747 0.000001245 4 8 0.000000677 0.000001133 0.000000156 5 7 -0.000002290 0.000001089 0.000001044 6 7 -0.000002612 0.000001655 0.000001767 7 7 -0.000003416 0.000002672 0.000002175 8 7 0.000000643 -0.000001173 -0.000000607 9 7 0.000001232 0.000001308 0.000000294 10 6 -0.000003333 0.000002752 0.000002407 11 6 -0.000003102 0.000001602 0.000001846 12 6 -0.000001782 -0.000000333 0.000000382 13 6 -0.000000044 0.000000051 -0.000000073 14 6 0.000000555 -0.000001332 -0.000000928 15 6 0.000002447 -0.000000960 -0.000001231 16 6 0.000000600 -0.000001815 -0.000001081 17 6 0.000000093 -0.000003359 -0.000001640 18 6 0.000000454 -0.000001973 -0.000001074 19 6 0.000001098 0.000000627 -0.000000016 20 6 0.000000532 -0.000001312 -0.000000694 21 6 -0.000000066 -0.000001864 -0.000000974 22 6 0.000000162 -0.000001327 -0.000000564 23 6 0.000000772 0.000000147 -0.000000274 24 6 0.000001605 0.000000689 -0.000000169 25 6 0.000001235 0.000000064 -0.000000402 26 6 0.000000080 0.000000571 0.000000359 27 6 0.000000822 0.000001972 0.000000642 28 6 0.000000881 0.000002496 0.000000912 29 6 0.000000383 0.000001634 0.000000681 30 6 -0.000000265 0.000000312 0.000000201 31 6 -0.000000445 -0.000000179 0.000000081 32 1 -0.000003470 0.000003581 0.000002794 33 1 -0.000003055 0.000001111 0.000001557 34 1 0.000000639 0.000000674 0.000000222 35 1 0.000000228 -0.000002134 -0.000001055 36 1 -0.000000150 -0.000004184 -0.000001920 37 1 -0.000000623 -0.000002986 -0.000001217 38 1 -0.000000334 -0.000001813 -0.000000748 39 1 0.000002061 0.000001799 0.000000191 40 1 0.000001782 0.000000627 -0.000000267 41 1 0.000001260 0.000002577 0.000000834 42 1 0.000000506 0.000002098 0.000000822 43 1 -0.000000683 -0.000000391 0.000000041 44 1 -0.000002251 -0.000001073 0.000000238 45 1 -0.000001826 -0.000000740 0.000000232 46 1 0.000002902 -0.000000193 -0.000000995 47 1 0.000002938 -0.000001911 -0.000001851 48 1 0.000002575 -0.000000606 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004184 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000054 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 38 73 77 96 105 108 110 112 119 DE= -5.28D-11 DEPred=-3.57D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00168 0.00229 0.00336 0.00390 0.00461 Eigenvalues --- 0.00718 0.00934 0.00954 0.01365 0.01618 Eigenvalues --- 0.01710 0.01825 0.01883 0.02037 0.02106 Eigenvalues --- 0.02150 0.02152 0.02179 0.02193 0.02205 Eigenvalues --- 0.02211 0.02218 0.02233 0.02236 0.02255 Eigenvalues --- 0.02264 0.02281 0.02300 0.02343 0.02416 Eigenvalues --- 0.02513 0.02845 0.03464 0.04194 0.04557 Eigenvalues --- 0.04628 0.04981 0.05204 0.05482 0.05542 Eigenvalues --- 0.05661 0.05929 0.06565 0.06916 0.07253 Eigenvalues --- 0.07503 0.08579 0.08841 0.09543 0.12391 Eigenvalues --- 0.14336 0.15239 0.15654 0.15739 0.15914 Eigenvalues --- 0.15968 0.15973 0.15995 0.16003 0.16011 Eigenvalues --- 0.16017 0.16027 0.16077 0.17251 0.17515 Eigenvalues --- 0.18922 0.19763 0.20292 0.21935 0.21984 Eigenvalues --- 0.22562 0.22832 0.22996 0.23753 0.24277 Eigenvalues --- 0.24355 0.24503 0.24817 0.24851 0.24974 Eigenvalues --- 0.25129 0.25294 0.25881 0.26638 0.27319 Eigenvalues --- 0.28471 0.29185 0.29980 0.30424 0.31426 Eigenvalues --- 0.32893 0.33836 0.34130 0.34379 0.34566 Eigenvalues --- 0.34635 0.34710 0.34928 0.35139 0.35413 Eigenvalues --- 0.35467 0.35498 0.35542 0.35574 0.35580 Eigenvalues --- 0.35689 0.35941 0.36077 0.36235 0.36759 Eigenvalues --- 0.37606 0.39053 0.40213 0.42501 0.42551 Eigenvalues --- 0.43075 0.43537 0.45057 0.45827 0.46108 Eigenvalues --- 0.46386 0.46920 0.47135 0.47309 0.47998 Eigenvalues --- 0.48142 0.49214 0.49703 0.49937 0.51661 Eigenvalues --- 0.53195 0.53784 0.54184 0.56176 0.60264 Eigenvalues --- 0.64707 0.67395 1.29241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.92167342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67990679D-03 Quartic linear search produced a step of -0.15200. Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 0.00000 -0.00000 0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 -0.00000 0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 0.00000 2.08147 A51 2.10540 0.00000 -0.00000 0.00000 -0.00000 2.10540 A52 2.09766 -0.00000 -0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 -0.00000 0.00000 2.10355 A56 2.09274 0.00000 -0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 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0.00000 0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 0.00000 -0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05505 A83 2.14899 -0.00000 -0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 -0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00000 0.00001 3.12136 D3 0.00730 -0.00000 -0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 0.00000 -0.00000 0.00000 0.00000 1.21178 D6 -0.90988 0.00000 -0.00000 0.00000 0.00000 -0.90988 D7 -3.00710 -0.00000 -0.00000 0.00000 0.00000 -3.00710 D8 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D9 3.08295 -0.00000 -0.00000 -0.00000 -0.00000 3.08294 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D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.053240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962858 7.941726 6.658615 2 9 0 -2.021698 10.798215 2.891774 3 9 0 2.340161 9.548743 -0.065740 4 8 0 1.107783 8.410820 4.429566 5 7 0 1.137117 11.162268 5.060779 6 7 0 2.176240 10.890443 5.875291 7 7 0 2.718746 12.534294 4.423053 8 7 0 -0.480996 7.355509 6.489423 9 7 0 3.709318 4.232282 12.048000 10 6 0 3.097568 11.737441 5.457414 11 6 0 1.479978 12.138121 4.199618 12 6 0 -0.086320 10.389875 5.134532 13 6 0 -0.045580 9.171314 4.177170 14 6 0 -1.328650 8.303235 4.362008 15 6 0 -1.298312 7.074208 3.443609 16 6 0 -1.460451 7.856839 5.794851 17 6 0 -2.194780 7.253707 8.031981 18 6 0 -0.875197 7.013587 7.768245 19 6 0 2.936686 4.705233 11.327120 20 6 0 0.108124 6.427773 8.697547 21 6 0 -0.141874 6.379943 10.075016 22 6 0 0.780130 5.813275 10.940728 23 6 0 1.975526 5.291951 10.432128 24 6 0 2.241576 5.342715 9.059767 25 6 0 1.310162 5.908456 8.201742 26 6 0 0.055296 9.666598 2.739411 27 6 0 1.169650 9.361766 1.958932 28 6 0 1.256987 9.855251 0.666160 29 6 0 0.273915 10.652368 0.102182 30 6 0 -0.842610 10.962884 0.872019 31 6 0 -0.929582 10.468171 2.162353 32 1 0 4.074016 11.786725 5.917623 33 1 0 0.802429 12.521188 3.448676 34 1 0 0.991276 7.991012 5.300426 35 1 0 -2.195758 8.921219 4.114654 36 1 0 -2.751472 7.047911 8.934027 37 1 0 -1.055137 6.803885 10.478669 38 1 0 0.585959 5.779283 12.006699 39 1 0 3.170542 4.938149 8.674142 40 1 0 1.505562 5.945754 7.136345 41 1 0 1.963377 8.748348 2.365258 42 1 0 0.385679 11.017508 -0.911565 43 1 0 -1.644745 11.582265 0.488363 44 1 0 -0.932477 11.037366 4.898122 45 1 0 -0.174724 10.048389 6.167505 46 1 0 -0.407978 6.477761 3.652742 47 1 0 -2.184007 6.456656 3.607641 48 1 0 -1.277956 7.380580 2.395341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820208 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664636 4.225886 4.798062 0.000000 5 N 5.452960 3.849056 5.507447 2.823076 0.000000 6 N 5.976525 5.150977 6.092855 3.062720 1.347996 7 N 7.640029 5.275472 5.404266 4.426995 2.188767 8 N 2.555761 5.212395 7.465880 2.807296 4.376155 9 N 9.344698 12.640906 13.299701 9.070209 10.171636 10 C 7.251145 5.802718 5.989098 4.010252 2.081227 11 C 6.587503 3.970837 5.063405 3.752890 1.345897 12 C 4.073172 2.990384 5.799840 2.416510 1.448734 13 C 4.022434 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977722 5.883572 2.439743 3.839578 15 C 3.722843 3.833541 5.628263 2.923686 5.025813 16 C 1.735085 4.170677 7.187053 2.960866 4.267562 17 C 1.717396 6.246217 9.560647 5.022273 5.933501 18 C 2.539891 6.278363 8.839506 4.126893 5.347087 19 C 8.189899 11.526711 12.394059 8.040678 9.175989 20 C 3.985000 7.572576 9.566485 4.811180 6.058081 21 C 4.697756 8.640245 10.910395 6.128393 7.046206 22 C 6.072623 9.873476 11.727308 7.017822 7.956945 23 C 6.756356 10.156460 11.333952 6.819902 8.000934 24 C 6.293371 9.272655 10.048645 5.668996 7.146953 25 C 4.977362 7.950271 9.091966 4.531235 6.123572 26 C 5.238759 2.370164 3.619858 2.354003 2.965825 27 C 6.417254 3.621917 2.346136 2.648048 3.586687 28 C 7.574839 4.073366 1.342717 4.033841 4.586430 29 C 7.798146 3.615651 2.348522 4.944302 5.058933 30 C 6.863494 2.344520 3.606829 4.793038 4.637326 31 C 5.543781 1.354142 4.062138 3.677473 3.626830 32 H 8.052993 6.876820 6.619324 4.733877 3.122419 33 H 6.741852 3.354768 4.852955 4.236805 2.134843 34 H 4.181182 4.770744 5.748195 0.973760 3.183640 35 H 2.831888 2.246963 6.200326 3.357538 4.126198 36 H 2.453791 7.148858 10.638359 6.086176 6.859381 37 H 4.418925 8.628435 11.412575 6.622093 7.290749 38 H 6.772906 10.727134 12.768313 8.038048 8.804891 39 H 7.120563 9.733217 9.916282 5.859253 7.478694 40 H 4.917205 7.348764 8.096179 3.682585 5.626344 41 H 6.584174 4.512205 2.586957 2.259942 3.711543 42 H 8.830672 4.506544 2.587024 5.986981 6.021172 43 H 7.284432 2.556015 4.507962 5.759128 5.368626 44 H 4.099363 2.295436 6.129118 3.358713 2.079731 45 H 3.528868 3.834575 6.740002 2.710514 2.046093 46 H 4.207835 4.674343 5.550704 2.576374 5.129766 47 H 3.481449 4.403174 6.597183 3.915380 5.940056 48 H 4.618364 3.532679 4.883505 3.300185 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464730 6.428689 0.000000 9 N 9.207810 11.315673 7.629617 0.000000 10 C 1.319421 1.359553 5.750868 10.006871 0.000000 11 C 2.202126 1.319630 5.653494 11.360869 2.087867 12 C 2.432790 3.601824 3.346472 10.005941 3.472366 13 C 3.282606 4.360228 2.972079 10.022139 4.254810 14 C 4.611716 5.855510 2.478427 10.051281 5.708335 15 C 5.705194 6.848986 3.166089 10.353185 6.717508 16 C 4.736533 6.420756 1.301190 8.886270 5.995705 17 C 6.081363 8.065464 2.308009 7.753437 7.398731 18 C 5.284369 7.388163 1.381191 6.860739 6.590721 19 C 8.279948 10.440682 6.489054 1.157718 9.161402 20 C 5.670772 7.897863 2.466489 5.386494 6.901290 21 C 6.584523 8.831980 3.731381 4.830817 7.779397 22 C 7.306532 9.560880 4.876785 3.507953 8.398392 23 C 7.221369 9.439963 5.083079 2.596146 8.218948 24 C 6.397065 8.570042 4.250930 3.509539 7.389330 25 C 5.566207 7.756567 2.869538 4.833136 6.686047 26 C 3.978686 4.260551 4.437491 11.381278 4.575079 27 C 4.322955 4.305406 5.222552 11.599603 4.647588 28 C 5.389963 4.840274 6.571126 12.929733 5.466854 29 C 6.083116 5.309309 7.227448 13.990070 6.150520 30 C 5.843923 5.269007 6.685743 13.817511 6.095145 31 C 4.859049 4.763395 5.349152 12.575044 5.355969 32 H 2.099207 2.151594 6.380499 9.735715 1.080589 33 H 3.230348 2.149850 6.130054 12.292450 3.149119 34 H 3.184542 4.939164 1.996287 8.188136 4.300795 35 H 5.108037 6.107517 3.321353 10.945046 6.144380 36 H 6.957245 8.965075 3.350487 7.704959 8.263764 37 H 6.952182 9.151517 4.067925 5.637018 8.173000 38 H 8.139232 10.377410 5.836369 3.485727 9.203312 39 H 6.652219 8.716496 4.893910 3.488760 7.522170 40 H 5.146845 7.227906 2.520383 5.649502 6.236740 41 H 4.117550 4.374756 4.992364 10.825833 4.447752 42 H 7.020234 6.016809 8.302770 15.001207 6.959637 43 H 6.640598 5.952159 7.431857 14.707598 6.870595 44 H 3.261988 3.974659 4.036353 10.907621 4.128459 45 H 2.514255 4.194641 2.729292 9.137456 3.750336 46 H 5.575811 6.859400 2.970275 9.616374 6.573425 47 H 6.619098 7.851087 3.465957 10.531798 7.694373 48 H 6.029980 6.829788 4.171005 11.311875 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956438 2.519246 1.506546 2.483372 17 C 7.214455 4.761971 4.812053 3.914128 4.678572 18 C 6.674039 4.354089 4.270816 3.670322 4.345707 19 C 10.400534 8.933189 8.942124 8.924769 9.257267 20 C 7.397393 5.332085 5.290033 4.937467 5.477208 21 C 8.384946 6.363255 6.525765 6.143773 6.767193 22 C 9.270168 7.443649 7.596311 7.343460 7.881412 23 C 9.271450 7.635742 7.632747 7.538685 7.920470 24 C 8.389197 6.804439 6.612791 6.601525 6.860766 25 C 7.406386 5.607232 5.355508 5.238498 5.550040 26 C 3.204739 2.505951 1.524018 2.531182 3.008095 27 C 3.581218 3.566357 2.536460 3.624467 3.678046 28 C 4.212665 4.696451 3.806789 4.770070 4.688068 29 C 4.522282 5.052051 4.347541 5.121792 5.142009 30 C 4.224751 4.366845 3.843046 4.414747 4.684287 31 C 3.570037 3.090481 2.553974 3.112022 3.646445 32 H 3.131142 4.457894 5.180794 6.613882 7.562438 33 H 1.081539 2.859105 3.531498 4.813190 5.838042 34 H 4.318462 2.635009 1.931291 2.521937 3.087153 35 H 4.885357 2.765290 2.165576 1.093144 2.160361 36 H 8.138184 5.719083 5.870126 4.950113 5.679529 37 H 8.620172 6.508281 6.806822 6.303682 7.044450 38 H 10.108639 8.302782 8.556064 8.275105 8.863058 39 H 8.644013 7.270303 6.963181 7.082446 7.203602 40 H 6.853497 5.127529 4.644028 4.613830 4.771941 41 H 3.884471 3.816379 2.738217 3.875897 3.821545 42 H 5.345789 6.096885 5.430436 6.173878 6.111709 43 H 4.883266 5.043548 4.687996 5.084985 5.401488 44 H 2.742172 1.091383 2.188267 2.814222 4.237460 45 H 3.313246 1.091540 2.178846 2.763498 4.186622 46 H 5.991922 4.195688 2.767956 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787557 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715896 3.025207 2.502091 3.721552 1.400788 22 C 5.972973 4.402924 3.774322 2.455156 2.420963 23 C 6.315768 5.196214 4.264613 1.438428 2.790350 24 C 5.539450 4.938572 3.764853 2.455697 2.420779 25 C 4.155192 3.758077 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761376 10.327937 6.781752 27 C 4.888406 7.255703 6.591165 10.609837 7.425906 28 C 6.138534 8.540378 7.941088 11.958267 8.807421 29 C 6.574913 8.973687 8.563276 12.979136 9.578882 30 C 5.853506 8.176272 7.947072 12.757367 9.094505 31 C 4.505100 6.810730 6.585069 11.495757 7.753090 32 H 6.788918 8.019761 7.120559 8.983525 7.223202 33 H 5.690458 7.598441 7.197692 11.301065 8.072324 34 H 2.504681 4.260982 3.244875 7.134564 3.842409 35 H 2.120529 4.257471 4.328010 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600770 2.935606 37 H 4.817794 2.736313 2.724473 4.588993 2.160332 38 H 6.862294 5.069991 4.650051 2.672326 3.405782 39 H 6.185076 5.878848 4.636389 2.673430 3.405574 40 H 3.774797 4.025598 2.684694 4.598869 2.150006 41 H 4.927424 7.185818 6.345011 9.879731 6.994635 42 H 7.640291 10.040518 9.641592 14.004923 10.652593 43 H 6.486261 8.714650 8.629119 13.629443 9.850484 44 H 3.346436 5.072530 4.942842 9.818266 6.063566 45 H 2.568045 3.920095 3.501864 8.053062 4.426056 46 H 2.756481 4.792962 4.176453 8.557144 5.071382 47 H 2.695911 4.495575 4.397019 9.427583 5.582279 48 H 3.437557 5.712126 5.400462 10.232173 6.522795 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040651 9.090384 9.055535 7.963836 6.747991 27 C 8.745409 9.665204 9.434398 8.229438 7.135669 28 C 10.127248 11.051322 10.803432 9.580451 8.506763 29 C 10.857435 11.880536 11.761689 10.597284 9.443589 30 C 10.304831 11.425002 11.467217 10.398929 9.160050 31 C 8.941159 10.082214 10.179493 9.159742 7.891874 32 H 8.018163 8.471327 8.183307 7.399742 6.885502 33 H 9.083775 10.056214 10.119616 9.224205 8.159513 34 H 5.164909 6.049804 5.881161 4.765436 3.585578 35 H 6.797238 8.069108 8.395337 7.546507 6.170293 36 H 2.925412 4.245395 5.260438 5.277692 4.281526 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335574 9.140756 8.776174 7.516128 6.523514 42 H 11.936930 12.950540 12.805819 11.622181 10.488539 43 H 11.010299 12.182495 12.310681 11.291786 10.020968 44 H 7.008343 8.169286 8.490672 7.734530 6.499928 45 H 5.359778 6.452255 6.740496 6.028852 4.845829 46 H 6.428528 7.414032 7.283358 6.127347 4.895867 47 H 6.782561 7.935629 8.076625 7.110016 5.797888 48 H 7.827475 8.928371 8.918378 7.807341 6.525320 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476039 6.264512 7.038955 7.092958 33 H 3.034790 3.512284 3.880237 3.869217 3.431272 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287574 8.329530 9.607629 10.007325 9.163337 37 H 8.326122 9.169425 10.532905 11.146689 10.470443 38 H 10.063569 10.683280 12.069450 12.867083 12.364935 39 H 8.202683 8.286495 9.589962 10.701460 10.643118 40 H 5.939779 6.211890 7.563680 8.552696 8.362254 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983141 4.909242 4.960306 4.027795 45 H 3.456949 4.471115 5.687873 6.111808 5.415214 46 H 3.349250 3.698025 4.806165 5.522571 5.295060 47 H 4.008994 4.733384 5.660672 5.994465 5.439584 48 H 2.668674 3.179045 3.942081 4.286196 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978149 4.163942 0.000000 34 H 4.435483 4.928657 4.897666 0.000000 35 H 2.794233 7.125439 4.732063 3.525411 0.000000 36 H 7.802117 8.839815 8.525025 5.301005 5.200429 37 H 9.088667 8.481748 9.249806 5.693091 6.803294 38 H 11.008800 9.237572 10.896783 7.073197 8.938349 39 H 9.476052 7.437584 9.508730 5.044912 8.090177 40 H 7.150020 6.496090 7.571633 2.796100 5.628835 41 H 3.371672 5.128921 4.093400 3.183355 4.515382 42 H 3.388311 7.799573 4.631031 6.936516 6.026700 43 H 2.134222 7.888149 3.953947 6.557564 4.531530 44 H 2.794356 5.163903 2.704167 3.625320 2.586074 45 H 4.097227 4.597396 3.802840 2.518765 3.093426 46 H 4.291468 7.307740 6.166826 2.638693 3.062679 47 H 4.444625 8.538648 6.761850 3.911802 2.516202 48 H 3.115905 7.775873 5.644765 3.736517 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307167 0.000000 38 H 4.710538 2.465335 0.000000 39 H 6.291969 4.959199 4.300408 0.000000 40 H 4.750657 4.297057 4.959206 2.480372 0.000000 41 H 8.262567 8.872419 10.181847 7.468393 5.552243 42 H 11.069558 12.229800 13.941329 11.687594 9.578397 43 H 9.649583 11.089940 13.089029 11.590438 9.267705 44 H 5.959281 7.005706 8.971340 8.263991 6.072742 45 H 4.826607 5.466998 7.273245 6.602165 4.538020 46 H 5.805945 6.864288 8.441823 6.355366 4.010008 47 H 5.389062 6.971797 8.869933 7.526386 5.130857 48 H 6.710911 8.106937 9.920510 8.073286 5.681886 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957382 4.500024 0.000000 45 H 4.551776 7.167041 6.063529 1.778651 0.000000 46 H 3.526543 6.486301 6.131790 4.755635 4.373536 47 H 4.898588 6.915770 6.024331 4.920831 4.846717 48 H 3.518229 5.189466 4.628742 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458296287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1313. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000003712 -0.000001764 2 9 -0.000001078 -0.000001523 -0.000000382 3 9 0.000001580 0.000003762 0.000001269 4 8 0.000000552 0.000001089 0.000000272 5 7 -0.000002520 0.000001012 0.000001236 6 7 -0.000002519 0.000001647 0.000001607 7 7 -0.000003564 0.000002751 0.000002444 8 7 0.000000666 -0.000000978 -0.000000703 9 7 0.000001171 0.000001259 0.000000198 10 6 -0.000003201 0.000002764 0.000002318 11 6 -0.000002985 0.000001497 0.000001661 12 6 -0.000001726 -0.000000326 0.000000425 13 6 -0.000000017 0.000000022 0.000000018 14 6 0.000000728 -0.000001326 -0.000000869 15 6 0.000002399 -0.000000984 -0.000001253 16 6 0.000000601 -0.000001913 -0.000001049 17 6 0.000000014 -0.000003473 -0.000001620 18 6 0.000000453 -0.000001919 -0.000001056 19 6 0.000001158 0.000000685 0.000000116 20 6 0.000000571 -0.000001292 -0.000000747 21 6 -0.000000017 -0.000001868 -0.000000944 22 6 0.000000070 -0.000001322 -0.000000634 23 6 0.000000838 0.000000079 -0.000000279 24 6 0.000001519 0.000000787 -0.000000179 25 6 0.000001239 0.000000057 -0.000000405 26 6 0.000000154 0.000000565 0.000000226 27 6 0.000000792 0.000001970 0.000000681 28 6 0.000000928 0.000002464 0.000000868 29 6 0.000000405 0.000001633 0.000000646 30 6 -0.000000282 0.000000302 0.000000231 31 6 -0.000000351 -0.000000220 0.000000041 32 1 -0.000003484 0.000003597 0.000002816 33 1 -0.000003046 0.000001107 0.000001507 34 1 0.000000630 0.000000746 0.000000152 35 1 0.000000254 -0.000002086 -0.000001056 36 1 -0.000000158 -0.000004231 -0.000001939 37 1 -0.000000649 -0.000003017 -0.000001217 38 1 -0.000000342 -0.000001871 -0.000000751 39 1 0.000002093 0.000001819 0.000000206 40 1 0.000001793 0.000000663 -0.000000258 41 1 0.000001237 0.000002615 0.000000837 42 1 0.000000509 0.000002086 0.000000818 43 1 -0.000000717 -0.000000387 0.000000042 44 1 -0.000002229 -0.000001084 0.000000194 45 1 -0.000001856 -0.000000726 0.000000249 46 1 0.000002888 -0.000000165 -0.000000997 47 1 0.000002928 -0.000001931 -0.000001859 48 1 0.000002597 -0.000000626 -0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004231 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000045 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 73 77 96 105 108 110 112 120 DE= -4.55D-11 DEPred=-4.05D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00171 0.00222 0.00335 0.00415 0.00470 Eigenvalues --- 0.00717 0.00930 0.00966 0.01377 0.01608 Eigenvalues --- 0.01719 0.01822 0.01884 0.02038 0.02107 Eigenvalues --- 0.02150 0.02153 0.02180 0.02196 0.02205 Eigenvalues --- 0.02211 0.02218 0.02233 0.02236 0.02255 Eigenvalues --- 0.02265 0.02282 0.02304 0.02354 0.02414 Eigenvalues --- 0.02513 0.02856 0.03466 0.04142 0.04533 Eigenvalues --- 0.04721 0.05059 0.05226 0.05493 0.05532 Eigenvalues --- 0.05663 0.05927 0.06511 0.06928 0.07095 Eigenvalues --- 0.07555 0.08563 0.08779 0.09540 0.12397 Eigenvalues --- 0.14277 0.15246 0.15670 0.15759 0.15912 Eigenvalues --- 0.15973 0.15976 0.15994 0.16004 0.16010 Eigenvalues --- 0.16017 0.16028 0.16097 0.17232 0.17491 Eigenvalues --- 0.18906 0.19835 0.20604 0.21967 0.21989 Eigenvalues --- 0.22758 0.22854 0.23032 0.23913 0.24292 Eigenvalues --- 0.24358 0.24501 0.24726 0.24886 0.24955 Eigenvalues --- 0.25105 0.25296 0.25885 0.26584 0.27376 Eigenvalues --- 0.28290 0.29307 0.29984 0.30427 0.31551 Eigenvalues --- 0.32792 0.33834 0.34069 0.34391 0.34554 Eigenvalues --- 0.34635 0.34752 0.34925 0.35117 0.35409 Eigenvalues --- 0.35479 0.35505 0.35548 0.35580 0.35586 Eigenvalues --- 0.35681 0.35939 0.36085 0.36230 0.36702 Eigenvalues --- 0.37611 0.39060 0.40233 0.42505 0.42556 Eigenvalues --- 0.43326 0.43833 0.45169 0.45822 0.46000 Eigenvalues --- 0.46324 0.46921 0.47251 0.47320 0.47985 Eigenvalues --- 0.48162 0.48938 0.49905 0.50426 0.51742 Eigenvalues --- 0.53146 0.53756 0.54284 0.56154 0.60261 Eigenvalues --- 0.64909 0.67429 1.29383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.55661296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71083171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 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 0.000191 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.203898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962883 7.941653 6.658590 2 9 0 -2.021690 10.798238 2.891788 3 9 0 2.340142 9.548730 -0.065751 4 8 0 1.107773 8.410803 4.429556 5 7 0 1.137139 11.162246 5.060787 6 7 0 2.176260 10.890402 5.875293 7 7 0 2.718782 12.534257 4.423065 8 7 0 -0.480998 7.355524 6.489425 9 7 0 3.709340 4.232357 12.048019 10 6 0 3.097597 11.737392 5.457419 11 6 0 1.480009 12.138101 4.199632 12 6 0 -0.086308 10.389867 5.134537 13 6 0 -0.045583 9.171310 4.177169 14 6 0 -1.328661 8.303244 4.362007 15 6 0 -1.298343 7.074226 3.443596 16 6 0 -1.460460 7.856832 5.794847 17 6 0 -2.194801 7.253639 8.031957 18 6 0 -0.875206 7.013569 7.768236 19 6 0 2.936702 4.705293 11.327134 20 6 0 0.108122 6.427776 8.697544 21 6 0 -0.141889 6.379930 10.075010 22 6 0 0.780121 5.813280 10.940727 23 6 0 1.975536 5.291992 10.432136 24 6 0 2.241600 5.342772 9.059778 25 6 0 1.310179 5.908494 8.201748 26 6 0 0.055292 9.666600 2.739412 27 6 0 1.169639 9.361759 1.958927 28 6 0 1.256975 9.855248 0.666156 29 6 0 0.273909 10.652377 0.102186 30 6 0 -0.842609 10.962903 0.872029 31 6 0 -0.929580 10.468186 2.162361 32 1 0 4.074048 11.786661 5.917625 33 1 0 0.802461 12.521182 3.448695 34 1 0 0.991270 7.991005 5.300421 35 1 0 -2.195763 8.921240 4.114665 36 1 0 -2.751498 7.047809 8.933991 37 1 0 -1.055167 6.803846 10.478656 38 1 0 0.585940 5.779276 12.006696 39 1 0 3.170580 4.938234 8.674161 40 1 0 1.505590 5.945805 7.136353 41 1 0 1.963361 8.748331 2.365246 42 1 0 0.385671 11.017519 -0.911562 43 1 0 -1.644739 11.582293 0.488379 44 1 0 -0.932456 11.037371 4.898129 45 1 0 -0.174717 10.048378 6.167508 46 1 0 -0.408012 6.477769 3.652714 47 1 0 -2.184041 6.456679 3.607630 48 1 0 -1.277995 7.380608 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820240 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664647 4.225886 4.798062 0.000000 5 N 5.453015 3.849059 5.507453 2.823075 0.000000 6 N 5.976576 5.150978 6.092860 3.062716 1.347996 7 N 7.640085 5.275476 5.404277 4.426993 2.188767 8 N 2.555761 5.212389 7.465876 2.807288 4.376129 9 N 9.344697 12.640888 13.299697 9.070200 10.171578 10 C 7.251197 5.802721 5.989105 4.010249 2.081227 11 C 6.587559 3.970841 5.063413 3.752888 1.345897 12 C 4.073226 2.990383 5.799842 2.416511 1.448734 13 C 4.022455 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977722 5.883569 2.439742 3.839577 15 C 3.722809 3.833535 5.628256 2.923689 5.025813 16 C 1.735085 4.170683 7.187051 2.960866 4.267567 17 C 1.717396 6.246237 9.560649 5.022282 5.933539 18 C 2.539891 6.278366 8.839505 4.126893 5.347087 19 C 8.189898 11.526695 12.394055 8.040670 9.175935 20 C 3.985000 7.572571 9.566483 4.811176 6.058060 21 C 4.697756 8.640241 10.910398 6.128396 7.046197 22 C 6.072623 9.873468 11.727310 7.017822 7.956922 23 C 6.756356 10.156447 11.333949 6.819895 8.000887 24 C 6.293371 9.272639 10.048635 5.668980 7.146891 25 C 4.977362 7.950259 9.091957 4.531219 6.123520 26 C 5.238776 2.370164 3.619858 2.354003 2.965827 27 C 6.417263 3.621917 2.346136 2.648047 3.586690 28 C 7.574847 4.073366 1.342717 4.033840 4.586435 29 C 7.798159 3.615651 2.348522 4.944302 5.058938 30 C 6.863513 2.344520 3.606829 4.793038 4.637331 31 C 5.543804 1.354142 4.062138 3.677473 3.626833 32 H 8.053043 6.876822 6.619332 4.733873 3.122419 33 H 6.741908 3.354774 4.852964 4.236805 2.134843 34 H 4.181194 4.770744 5.748196 0.973760 3.183626 35 H 2.831893 2.246965 6.200327 3.357537 4.126196 36 H 2.453791 7.148885 10.638362 6.086186 6.859431 37 H 4.418924 8.628436 11.412582 6.622102 7.290759 38 H 6.772906 10.727127 12.768319 8.038052 8.804876 39 H 7.120563 9.733198 9.916267 5.859230 7.478615 40 H 4.917206 7.348751 8.096163 3.682557 5.626277 41 H 6.584179 4.512205 2.586957 2.259941 3.711546 42 H 8.830683 4.506544 2.587024 5.986981 6.021179 43 H 7.284454 2.556015 4.507962 5.759128 5.368631 44 H 4.099429 2.295433 6.129115 3.358713 2.079730 45 H 3.528926 3.834571 6.740006 2.710518 2.046094 46 H 4.207804 4.674336 5.550687 2.576375 5.129765 47 H 3.481394 4.403172 6.597177 3.915381 5.940056 48 H 4.618333 3.532668 4.883502 3.300192 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464699 6.428663 0.000000 9 N 9.207738 11.315594 7.629618 0.000000 10 C 1.319421 1.359553 5.750838 10.006787 0.000000 11 C 2.202126 1.319630 5.653471 11.360805 2.087867 12 C 2.432791 3.601823 3.346451 10.005903 3.472366 13 C 3.282604 4.360228 2.972069 10.022125 4.254809 14 C 4.611712 5.855510 2.478429 10.051285 5.708332 15 C 5.705193 6.848986 3.166111 10.353222 6.717507 16 C 4.736534 6.420760 1.301190 8.886271 5.995706 17 C 6.081400 8.065502 2.308009 7.753436 7.398768 18 C 5.284365 7.388161 1.381192 6.860739 6.590716 19 C 8.279881 10.440610 6.489055 1.157718 9.161324 20 C 5.670744 7.897837 2.466489 5.386494 6.901260 21 C 6.584512 8.831968 3.731380 4.830817 7.779384 22 C 7.306504 9.560851 4.876785 3.507953 8.398361 23 C 7.221310 9.439903 5.083080 2.596146 8.218882 24 C 6.396985 8.569964 4.250932 3.509539 7.389241 25 C 5.566139 7.756504 2.869541 4.833136 6.685974 26 C 3.978686 4.260554 4.437485 11.381266 4.575080 27 C 4.322957 4.305411 5.222546 11.599595 4.647591 28 C 5.389967 4.840283 6.571121 12.929726 5.466860 29 C 6.083121 5.309320 7.227444 13.990059 6.150528 30 C 5.843927 5.269015 6.685737 13.817498 6.095151 31 C 4.859050 4.763400 5.349146 12.575029 5.355973 32 H 2.099207 2.151594 6.380468 9.735617 1.080589 33 H 3.230347 2.149850 6.130034 12.292393 3.149119 34 H 3.184523 4.939149 1.996281 8.188126 4.300777 35 H 5.108033 6.107517 3.321351 10.945043 6.144377 36 H 6.957295 8.965129 3.350487 7.704957 8.263816 37 H 6.952195 9.151530 4.067922 5.637018 8.173014 38 H 8.139216 10.377391 5.836368 3.485727 9.203293 39 H 6.652115 8.716393 4.893913 3.488760 7.522054 40 H 5.146758 7.227827 2.520388 5.649502 6.236649 41 H 4.117551 4.374759 4.992360 10.825828 4.447753 42 H 7.020239 6.016822 8.302766 15.001197 6.959646 43 H 6.640602 5.952169 7.431852 14.707583 6.870602 44 H 3.261989 3.974657 4.036339 10.907585 4.128458 45 H 2.514257 4.194641 2.729267 9.137418 3.750338 46 H 5.575809 6.859397 2.970305 9.616424 6.573423 47 H 6.619096 7.851087 3.465981 10.531843 7.694372 48 H 6.029981 6.829790 4.171024 11.311914 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956446 2.519249 1.506547 2.483371 17 C 7.214493 4.762007 4.812067 3.914128 4.678555 18 C 6.674039 4.354092 4.270818 3.670323 4.345714 19 C 10.400475 8.933154 8.942111 8.924773 9.257301 20 C 7.397371 5.332072 5.290028 4.937469 5.477226 21 C 8.384936 6.363250 6.525765 6.143774 6.767206 22 C 9.270144 7.443634 7.596307 7.343462 7.881432 23 C 9.271401 7.635712 7.632736 7.538689 7.920501 24 C 8.389132 6.804399 6.612774 6.601530 6.860804 25 C 7.406334 5.607198 5.355492 5.238503 5.550075 26 C 3.204742 2.505951 1.524018 2.531182 3.008091 27 C 3.581223 3.566358 2.536460 3.624466 3.678041 28 C 4.212673 4.696452 3.806789 4.770068 4.688061 29 C 4.522291 5.052052 4.347542 5.121790 5.142000 30 C 4.224758 4.366846 3.843047 4.414746 4.684278 31 C 3.570042 3.090481 2.553975 3.112022 3.646439 32 H 3.131142 4.457894 5.180792 6.613879 7.562437 33 H 1.081539 2.859104 3.531500 4.813192 5.838042 34 H 4.318450 2.635002 1.931290 2.521942 3.087169 35 H 4.885357 2.765286 2.165576 1.093144 2.160361 36 H 8.138235 5.719129 5.870144 4.950113 5.679507 37 H 8.620182 6.508291 6.806827 6.303681 7.044453 38 H 10.108623 8.302773 8.556063 8.275106 8.863075 39 H 8.643930 7.270252 6.963158 7.082452 7.203648 40 H 6.853431 5.127484 4.644006 4.613837 4.771984 41 H 3.884474 3.816381 2.738217 3.875896 3.821542 42 H 5.345800 6.096886 5.430437 6.173877 6.111699 43 H 4.883274 5.043548 4.687997 5.084985 5.401479 44 H 2.742169 1.091383 2.188266 2.814223 4.237459 45 H 3.313246 1.091540 2.178847 2.763496 4.186623 46 H 5.991919 4.195689 2.767954 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787558 4.240167 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715895 3.025207 2.502091 3.721552 1.400788 22 C 5.972972 4.402924 3.774322 2.455156 2.420963 23 C 6.315769 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938570 3.764853 2.455698 2.420779 25 C 4.155194 3.758075 2.486973 3.723078 1.400146 26 C 3.861146 6.236692 5.761377 10.327926 6.781748 27 C 4.888405 7.255709 6.591165 10.609830 7.425903 28 C 6.138533 8.540384 7.941088 11.958260 8.807419 29 C 6.574914 8.973696 8.563276 12.979127 9.578879 30 C 5.853508 8.176285 7.947073 12.757355 9.094501 31 C 4.505103 6.810745 6.585071 11.495744 7.753086 32 H 6.788918 8.019797 7.120553 8.983436 7.223169 33 H 5.690466 7.598478 7.197694 11.301014 8.072306 34 H 2.504684 4.260991 3.244876 7.134556 3.842405 35 H 2.120529 4.257472 4.328009 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817792 2.736314 2.724473 4.588993 2.160332 38 H 6.862293 5.069992 4.650051 2.672326 3.405782 39 H 6.185079 5.878847 4.636389 2.673430 3.405574 40 H 3.774800 4.025596 2.684694 4.598869 2.150006 41 H 4.927422 7.185821 6.345011 9.879726 6.994633 42 H 7.640291 10.040525 9.641592 14.004915 10.652590 43 H 6.486264 8.714665 8.629121 13.629430 9.850480 44 H 3.346448 5.072575 4.942851 9.818234 6.063557 45 H 2.568051 3.920137 3.501868 8.053026 4.426041 46 H 2.756482 4.792948 4.176466 8.557191 5.071410 47 H 2.695907 4.495546 4.397024 9.427625 5.582300 48 H 3.437556 5.712111 5.400469 10.232209 6.522814 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040651 9.090381 9.055525 7.963822 6.747978 27 C 8.745411 9.665204 9.434392 8.229425 7.135657 28 C 10.127250 11.051322 10.803426 9.580440 8.506753 29 C 10.857435 11.880534 11.761681 10.597272 9.443579 30 C 10.304830 11.424997 11.467207 10.398916 9.160040 31 C 8.941157 10.082209 10.179483 9.159727 7.891863 32 H 8.018149 8.471292 8.183233 7.399642 6.885422 33 H 9.083767 10.056192 10.119573 9.224150 8.159469 34 H 5.164911 6.049804 5.881153 4.765420 3.585562 35 H 6.797232 8.069103 8.395334 7.546507 6.170293 36 H 2.925414 4.245396 5.260436 5.277689 4.281523 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335578 9.140758 8.776169 7.516117 6.523502 42 H 11.936930 12.950538 12.805812 11.622170 10.488530 43 H 11.010297 12.182489 12.310670 11.291773 10.020958 44 H 7.008341 8.169274 8.490645 7.734495 6.499899 45 H 5.359772 6.452239 6.740464 6.028809 4.845791 46 H 6.428551 7.414064 7.283402 6.127398 4.895913 47 H 6.782572 7.935650 8.076662 7.110064 5.797931 48 H 7.827488 8.928391 8.918410 7.807380 6.525354 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476042 6.264518 7.038963 7.092964 33 H 3.034795 3.512290 3.880247 3.869228 3.431283 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741192 4.020845 4.968500 5.019572 4.063755 36 H 7.287588 8.329538 9.607636 10.007336 9.163354 37 H 8.326126 9.169431 10.532912 11.146693 10.470446 38 H 10.063569 10.683284 12.069453 12.867083 12.364933 39 H 8.202664 8.286477 9.589945 10.701443 10.643100 40 H 5.939762 6.211872 7.563664 8.552682 8.362241 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983138 4.909238 4.960303 4.027791 45 H 3.456949 4.471118 5.687875 6.111809 5.415214 46 H 3.349241 3.698012 4.806150 5.522555 5.295046 47 H 4.008991 4.733380 5.660666 5.994459 5.439578 48 H 2.668672 3.179044 3.942076 4.286186 3.916994 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435483 4.928638 4.897657 0.000000 35 H 2.794235 7.125436 4.732066 3.525413 0.000000 36 H 7.802136 8.839867 8.525075 5.301015 5.200432 37 H 9.088670 8.481763 9.249814 5.693099 6.803286 38 H 11.008796 9.237551 10.896768 7.073200 8.938342 39 H 9.476033 7.437452 9.508658 5.044891 8.090178 40 H 7.150005 6.495989 7.571578 2.796071 5.628839 41 H 3.371672 5.128923 4.093404 3.183356 4.515383 42 H 3.388311 7.799583 4.631043 6.936517 6.026703 43 H 2.134222 7.888156 3.953957 6.557564 4.531532 44 H 2.794352 5.163903 2.704162 3.625315 2.586072 45 H 4.097225 4.597399 3.802838 2.518760 3.093417 46 H 4.291458 7.307737 6.166823 2.638714 3.062679 47 H 4.444622 8.538646 6.761853 3.911815 2.516204 48 H 3.115895 7.775875 5.644765 3.736536 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307173 0.000000 38 H 4.710539 2.465336 0.000000 39 H 6.291965 4.959199 4.300408 0.000000 40 H 4.750654 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872427 10.181853 7.468375 5.552222 42 H 11.069568 12.229805 13.941330 11.687579 9.578384 43 H 9.649602 11.089941 13.089025 11.590421 9.267693 44 H 5.959337 7.005718 8.971333 8.263945 6.072706 45 H 4.826659 5.467008 7.273235 6.602113 4.537973 46 H 5.805925 6.864301 8.441851 6.355424 4.010062 47 H 5.389023 6.971792 8.869948 7.526446 5.130912 48 H 6.710890 8.106939 9.920527 8.073334 5.681928 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551780 7.167042 6.063528 1.778651 0.000000 46 H 3.526533 6.486283 6.131776 4.755635 4.373541 47 H 4.898585 6.915763 6.024325 4.920832 4.846717 48 H 3.518233 5.189455 4.628728 4.444694 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458519883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000043 -0.000017 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2353 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2419 620. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000035 -0.000003646 -0.000001728 2 9 -0.000001061 -0.000001538 -0.000000394 3 9 0.000001594 0.000003781 0.000001269 4 8 0.000000658 0.000001046 0.000000323 5 7 -0.000002376 0.000000973 0.000001033 6 7 -0.000002549 0.000001709 0.000001779 7 7 -0.000003562 0.000002676 0.000002271 8 7 0.000000652 -0.000001249 -0.000000727 9 7 0.000001175 0.000001262 0.000000214 10 6 -0.000003247 0.000002756 0.000002390 11 6 -0.000003035 0.000001659 0.000001793 12 6 -0.000001825 -0.000000412 0.000000383 13 6 -0.000000009 0.000000145 0.000000117 14 6 0.000000726 -0.000001381 -0.000000899 15 6 0.000002411 -0.000001000 -0.000001234 16 6 0.000000449 -0.000001876 -0.000001057 17 6 0.000000079 -0.000003339 -0.000001597 18 6 0.000000419 -0.000001929 -0.000001040 19 6 0.000001112 0.000000712 0.000000055 20 6 0.000000563 -0.000001263 -0.000000793 21 6 -0.000000019 -0.000001927 -0.000000921 22 6 0.000000053 -0.000001253 -0.000000629 23 6 0.000000855 0.000000060 -0.000000276 24 6 0.000001467 0.000000752 -0.000000218 25 6 0.000001326 0.000000066 -0.000000371 26 6 0.000000128 0.000000560 0.000000252 27 6 0.000000861 0.000001945 0.000000647 28 6 0.000000921 0.000002454 0.000000890 29 6 0.000000381 0.000001687 0.000000645 30 6 -0.000000250 0.000000293 0.000000194 31 6 -0.000000435 -0.000000220 0.000000017 32 1 -0.000003457 0.000003591 0.000002802 33 1 -0.000003006 0.000001090 0.000001517 34 1 0.000000631 0.000000764 0.000000108 35 1 0.000000207 -0.000002124 -0.000001052 36 1 -0.000000151 -0.000004191 -0.000001930 37 1 -0.000000630 -0.000002989 -0.000001190 38 1 -0.000000334 -0.000001834 -0.000000748 39 1 0.000002083 0.000001784 0.000000193 40 1 0.000001792 0.000000615 -0.000000256 41 1 0.000001236 0.000002625 0.000000851 42 1 0.000000513 0.000002087 0.000000834 43 1 -0.000000718 -0.000000397 0.000000049 44 1 -0.000002268 -0.000001104 0.000000249 45 1 -0.000001811 -0.000000707 0.000000200 46 1 0.000002877 -0.000000157 -0.000001009 47 1 0.000002933 -0.000001918 -0.000001863 48 1 0.000002606 -0.000000637 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004191 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000041 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 38 73 77 96 105 108 110 112 121 DE= 2.86D-11 DEPred=-2.20D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00168 0.00224 0.00336 0.00394 0.00449 Eigenvalues --- 0.00727 0.00930 0.00972 0.01378 0.01614 Eigenvalues --- 0.01718 0.01825 0.01884 0.02038 0.02106 Eigenvalues --- 0.02150 0.02153 0.02181 0.02195 0.02206 Eigenvalues --- 0.02211 0.02218 0.02233 0.02236 0.02256 Eigenvalues --- 0.02264 0.02280 0.02304 0.02351 0.02416 Eigenvalues --- 0.02513 0.02853 0.03460 0.04240 0.04548 Eigenvalues --- 0.04661 0.05023 0.05203 0.05506 0.05534 Eigenvalues --- 0.05663 0.05928 0.06527 0.06904 0.07207 Eigenvalues --- 0.07519 0.08577 0.08837 0.09553 0.12400 Eigenvalues --- 0.14404 0.15238 0.15656 0.15734 0.15915 Eigenvalues --- 0.15968 0.15978 0.15994 0.16003 0.16010 Eigenvalues --- 0.16017 0.16031 0.16091 0.17284 0.17545 Eigenvalues --- 0.18913 0.19746 0.20366 0.21962 0.21996 Eigenvalues --- 0.22634 0.22817 0.23009 0.23790 0.24262 Eigenvalues --- 0.24337 0.24506 0.24853 0.24929 0.25047 Eigenvalues --- 0.25187 0.25341 0.25884 0.26679 0.27375 Eigenvalues --- 0.28444 0.29182 0.29993 0.30437 0.31490 Eigenvalues --- 0.32770 0.33725 0.34107 0.34383 0.34570 Eigenvalues --- 0.34633 0.34719 0.34934 0.35134 0.35409 Eigenvalues --- 0.35468 0.35498 0.35548 0.35581 0.35586 Eigenvalues --- 0.35687 0.35948 0.36084 0.36237 0.36789 Eigenvalues --- 0.37825 0.38987 0.40125 0.42482 0.42529 Eigenvalues --- 0.43120 0.43534 0.45109 0.45829 0.46160 Eigenvalues --- 0.46350 0.46924 0.47177 0.47285 0.47999 Eigenvalues --- 0.48173 0.49131 0.49720 0.50016 0.51732 Eigenvalues --- 0.53150 0.53815 0.54198 0.56169 0.60124 Eigenvalues --- 0.64768 0.67185 1.29227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.54529915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68449038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 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0.02513 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.127587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941710 6.658608 2 9 0 -2.021701 10.798212 2.891772 3 9 0 2.340164 9.548750 -0.065738 4 8 0 1.107783 8.410822 4.429567 5 7 0 1.137114 11.162268 5.060785 6 7 0 2.176232 10.890442 5.875302 7 7 0 2.718748 12.534290 4.423064 8 7 0 -0.480994 7.355510 6.489421 9 7 0 3.709321 4.232289 12.047999 10 6 0 3.097564 11.737438 5.457428 11 6 0 1.479980 12.138118 4.199624 12 6 0 -0.086324 10.389875 5.134533 13 6 0 -0.045580 9.171315 4.177170 14 6 0 -1.328650 8.303234 4.362006 15 6 0 -1.298311 7.074209 3.443605 16 6 0 -1.460452 7.856835 5.794848 17 6 0 -2.194782 7.253693 8.031976 18 6 0 -0.875197 7.013583 7.768241 19 6 0 2.936688 4.705239 11.327119 20 6 0 0.108125 6.427773 8.697544 21 6 0 -0.141860 6.379972 10.075016 22 6 0 0.780144 5.813305 10.940729 23 6 0 1.975528 5.291955 10.432127 24 6 0 2.241566 5.342691 9.059762 25 6 0 1.310151 5.908430 8.201736 26 6 0 0.055296 9.666600 2.739412 27 6 0 1.169651 9.361770 1.958934 28 6 0 1.256988 9.855256 0.666161 29 6 0 0.273915 10.652370 0.102183 30 6 0 -0.842611 10.962885 0.872018 31 6 0 -0.929583 10.468171 2.162352 32 1 0 4.074010 11.786722 5.917642 33 1 0 0.802435 12.521186 3.448679 34 1 0 0.991276 7.991016 5.300427 35 1 0 -2.195758 8.921218 4.114652 36 1 0 -2.751473 7.047889 8.934019 37 1 0 -1.055112 6.803936 10.478671 38 1 0 0.585984 5.779335 12.006703 39 1 0 3.170522 4.938105 8.674135 40 1 0 1.505541 5.945707 7.136337 41 1 0 1.963379 8.748354 2.365259 42 1 0 0.385679 11.017511 -0.911565 43 1 0 -1.644747 11.582263 0.488362 44 1 0 -0.932480 11.037367 4.898119 45 1 0 -0.174734 10.048389 6.167505 46 1 0 -0.407976 6.477763 3.652737 47 1 0 -2.184004 6.456655 3.607635 48 1 0 -1.277954 7.380583 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820212 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664637 4.225886 4.798063 0.000000 5 N 5.452965 3.849060 5.507450 2.823074 0.000000 6 N 5.976527 5.150981 6.092862 3.062719 1.347996 7 N 7.640035 5.275479 5.404268 4.426990 2.188767 8 N 2.555762 5.212394 7.465879 2.807293 4.376149 9 N 9.344696 12.640904 13.299699 9.070206 10.171628 10 C 7.251147 5.802724 5.989104 4.010249 2.081228 11 C 6.587510 3.970843 5.063404 3.752885 1.345897 12 C 4.073179 2.990384 5.799841 2.416510 1.448734 13 C 4.022436 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977720 5.883572 2.439743 3.839578 15 C 3.722840 3.833538 5.628262 2.923686 5.025812 16 C 1.735085 4.170677 7.187053 2.960865 4.267561 17 C 1.717396 6.246220 9.560647 5.022273 5.933503 18 C 2.539891 6.278362 8.839504 4.126891 5.347083 19 C 8.189897 11.526709 12.394057 8.040675 9.175981 20 C 3.985000 7.572575 9.566484 4.811177 6.058075 21 C 4.697757 8.640234 10.910385 6.128381 7.046179 22 C 6.072623 9.873466 11.727299 7.017811 7.956920 23 C 6.756354 10.156458 11.333950 6.819900 8.000926 24 C 6.293369 9.272661 10.048652 5.669003 7.146964 25 C 4.977359 7.950278 9.091974 4.531245 6.123588 26 C 5.238762 2.370164 3.619858 2.354003 2.965827 27 C 6.417256 3.621917 2.346136 2.648048 3.586688 28 C 7.574841 4.073366 1.342717 4.033842 4.586433 29 C 7.798148 3.615651 2.348522 4.944303 5.058937 30 C 6.863496 2.344520 3.606829 4.793038 4.637330 31 C 5.543784 1.354142 4.062138 3.677473 3.626834 32 H 8.052993 6.876825 6.619333 4.733874 3.122419 33 H 6.741862 3.354777 4.852949 4.236800 2.134843 34 H 4.181183 4.770744 5.748197 0.973760 3.183636 35 H 2.831889 2.246962 6.200326 3.357538 4.126198 36 H 2.453792 7.148863 10.638360 6.086175 6.859385 37 H 4.418926 8.628416 11.412557 6.622073 7.290706 38 H 6.772907 10.727120 12.768299 8.038033 8.804855 39 H 7.120560 9.733229 9.916296 5.859267 7.478719 40 H 4.917201 7.348780 8.096196 3.682608 5.626380 41 H 6.584175 4.512205 2.586957 2.259943 3.711543 42 H 8.830674 4.506544 2.587024 5.986982 6.021177 43 H 7.284435 2.556015 4.507962 5.759129 5.368631 44 H 4.099374 2.295436 6.129115 3.358713 2.079730 45 H 3.528871 3.834572 6.740004 2.710517 2.046094 46 H 4.207831 4.674340 5.550702 2.576375 5.129765 47 H 3.481443 4.403171 6.597182 3.915380 5.940056 48 H 4.618361 3.532675 4.883505 3.300186 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464721 6.428681 0.000000 9 N 9.207799 11.315657 7.629616 0.000000 10 C 1.319421 1.359553 5.750858 10.006855 0.000000 11 C 2.202126 1.319630 5.653488 11.360858 2.087868 12 C 2.432790 3.601824 3.346469 10.005939 3.472366 13 C 3.282606 4.360227 2.972076 10.022136 4.254809 14 C 4.611714 5.855509 2.478427 10.051281 5.708333 15 C 5.705194 6.848984 3.166091 10.353187 6.717507 16 C 4.736530 6.420754 1.301190 8.886269 5.995701 17 C 6.081360 8.065465 2.308009 7.753435 7.398728 18 C 5.284361 7.388156 1.381191 6.860738 6.590712 19 C 8.279936 10.440666 6.489053 1.157718 9.161385 20 C 5.670761 7.897853 2.466489 5.386493 6.901278 21 C 6.584489 8.831946 3.731378 4.830817 7.779359 22 C 7.306499 9.560846 4.876783 3.507953 8.398355 23 C 7.221356 9.439948 5.083078 2.596146 8.218932 24 C 6.397077 8.570050 4.250932 3.509539 7.389339 25 C 5.566223 7.756580 2.869541 4.833136 6.686060 26 C 3.978689 4.260553 4.437489 11.381276 4.575082 27 C 4.322960 4.305406 5.222550 11.599601 4.647591 28 C 5.389970 4.840277 6.571124 12.929731 5.466860 29 C 6.083124 5.309316 7.227447 13.990067 6.150529 30 C 5.843930 5.269015 6.685741 13.817509 6.095153 31 C 4.859053 4.763401 5.349151 12.575042 5.355975 32 H 2.099207 2.151594 6.380488 9.735694 1.080589 33 H 3.230348 2.149850 6.130049 12.292441 3.149119 34 H 3.184537 4.939157 1.996285 8.188133 4.300788 35 H 5.108036 6.107518 3.321353 10.945045 6.144379 36 H 6.957244 8.965079 3.350487 7.704955 8.263763 37 H 6.952131 9.151467 4.067918 5.637019 8.172945 38 H 8.139188 10.377363 5.836366 3.485727 9.203261 39 H 6.652247 8.716520 4.893914 3.488759 7.522197 40 H 5.146886 7.227942 2.520390 5.649502 6.236779 41 H 4.117554 4.374752 4.992363 10.825831 4.447753 42 H 7.020241 6.016817 8.302769 15.001204 6.959647 43 H 6.640604 5.952170 7.431855 14.707596 6.870605 44 H 3.261988 3.974660 4.036354 10.907621 4.128459 45 H 2.514255 4.194641 2.729289 9.137457 3.750337 46 H 5.575811 6.859397 2.970278 9.616377 6.573423 47 H 6.619097 7.851086 3.465960 10.531801 7.694372 48 H 6.029981 6.829788 4.171007 11.311877 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956439 2.519246 1.506546 2.483373 17 C 7.214458 4.761975 4.812054 3.914128 4.678570 18 C 6.674035 4.354088 4.270815 3.670321 4.345708 19 C 10.400523 8.933186 8.942121 8.924768 9.257269 20 C 7.397386 5.332083 5.290031 4.937466 5.477209 21 C 8.384918 6.363237 6.525754 6.143769 6.767198 22 C 9.270142 7.443633 7.596301 7.343457 7.881417 23 C 9.271440 7.635740 7.632745 7.538684 7.920472 24 C 8.389206 6.804452 6.612798 6.601528 6.860765 25 C 7.406400 5.607248 5.355517 5.238501 5.550039 26 C 3.204739 2.505951 1.524018 2.531182 3.008094 27 C 3.581216 3.566358 2.536461 3.624467 3.678046 28 C 4.212665 4.696451 3.806789 4.770070 4.688067 29 C 4.522285 5.052051 4.347542 5.121791 5.142007 30 C 4.224757 4.366846 3.843047 4.414746 4.684284 31 C 3.570042 3.090481 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531496 4.813191 5.838040 34 H 4.318456 2.635009 1.931291 2.521938 3.087156 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138190 5.719090 5.870129 4.950114 5.679527 37 H 8.620129 6.508250 6.806802 6.303674 7.044455 38 H 10.108601 8.302758 8.556049 8.275100 8.863064 39 H 8.644037 7.270325 6.963194 7.082451 7.203600 40 H 6.853531 5.127561 4.644049 4.613836 4.771936 41 H 3.884466 3.816380 2.738217 3.875898 3.821545 42 H 5.345794 6.096885 5.430437 6.173878 6.111706 43 H 4.883274 5.043548 4.687996 5.084984 5.401484 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991919 4.195688 2.767956 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787556 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264613 1.438428 2.790349 24 C 5.539451 4.938568 3.764853 2.455698 2.420779 25 C 4.155194 3.758072 2.486972 3.723078 1.400146 26 C 3.861144 6.236682 5.761375 10.327935 6.781750 27 C 4.888406 7.255704 6.591164 10.609835 7.425904 28 C 6.138534 8.540379 7.941087 11.958265 8.807420 29 C 6.574913 8.973688 8.563275 12.979134 9.578880 30 C 5.853505 8.176274 7.947071 12.757365 9.094504 31 C 4.505100 6.810732 6.585068 11.495755 7.753089 32 H 6.788914 8.019757 7.120549 8.983504 7.223187 33 H 5.690460 7.598447 7.197691 11.301057 8.072319 34 H 2.504681 4.260981 3.244873 7.134562 3.842406 35 H 2.120529 4.257471 4.328009 9.804905 5.703337 36 H 3.489344 1.079789 2.209215 6.600766 2.935604 37 H 4.817789 2.736320 2.724473 4.588994 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405574 40 H 3.774800 4.025591 2.684692 4.598869 2.150006 41 H 4.927424 7.185818 6.345010 9.879729 6.994633 42 H 7.640291 10.040519 9.641591 14.004921 10.652592 43 H 6.486260 8.714652 8.629118 13.629441 9.850483 44 H 3.346440 5.072539 4.942845 9.818266 6.063568 45 H 2.568044 3.920098 3.501864 8.053063 4.426056 46 H 2.756481 4.792961 4.176454 8.557147 5.071384 47 H 2.695911 4.495573 4.397021 9.427587 5.582282 48 H 3.437557 5.712125 5.400463 10.232175 6.522797 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090374 9.055532 7.963842 6.747999 27 C 8.745398 9.665194 9.434396 8.229444 7.135677 28 C 10.127237 11.051312 10.803430 9.580458 8.506771 29 C 10.857424 11.880526 11.761687 10.597290 9.443597 30 C 10.304820 11.424992 11.467215 10.398936 9.160058 31 C 8.941148 10.082204 10.179491 9.159748 7.891882 32 H 8.018121 8.471285 8.183287 7.399750 6.885515 33 H 9.083752 10.056191 10.119608 9.224215 8.159526 34 H 5.164897 6.049794 5.881158 4.765443 3.585588 35 H 6.797233 8.069104 8.395336 7.546510 6.170296 36 H 2.925418 4.245398 5.260434 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335563 9.140746 8.776171 7.516135 6.523522 42 H 11.936919 12.950530 12.805817 11.622188 10.488547 43 H 11.010288 12.182486 12.310679 11.291793 10.020976 44 H 7.008329 8.169275 8.490672 7.734544 6.499945 45 H 5.359759 6.452240 6.740496 6.028868 4.845848 46 H 6.428534 7.414038 7.283361 6.127346 4.895865 47 H 6.782570 7.935638 8.076628 7.110012 5.797883 48 H 7.827478 8.928374 8.918380 7.807342 6.525320 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544918 5.476044 6.264521 7.038965 7.092967 33 H 3.034788 3.512278 3.880233 3.869217 3.431277 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968498 5.019570 4.063752 36 H 7.287576 8.329531 9.607630 10.007327 9.163340 37 H 8.326102 9.169406 10.532887 11.146670 10.470424 38 H 10.063555 10.683266 12.069435 12.867068 12.364921 39 H 8.202697 8.286509 9.589976 10.701473 10.643131 40 H 5.939798 6.211909 7.563698 8.552713 8.362271 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909239 4.960303 4.027792 45 H 3.456949 4.471117 5.687874 6.111809 5.415214 46 H 3.349248 3.698023 4.806163 5.522568 5.295056 47 H 4.008993 4.733383 5.660670 5.994463 5.439581 48 H 2.668673 3.179045 3.942080 4.286193 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978153 4.163943 0.000000 34 H 4.435483 4.928649 4.897660 0.000000 35 H 2.794233 7.125438 4.732066 3.525411 0.000000 36 H 7.802121 8.839813 8.525034 5.301005 5.200431 37 H 9.088648 8.481688 9.249768 5.693072 6.803285 38 H 11.008785 9.237515 10.896750 7.073183 8.938343 39 H 9.476065 7.437613 9.508751 5.044926 8.090182 40 H 7.150037 6.496129 7.571664 2.796126 5.628842 41 H 3.371672 5.128924 4.093391 3.183356 4.515383 42 H 3.388311 7.799585 4.631031 6.936517 6.026700 43 H 2.134222 7.888160 3.953954 6.557564 4.531529 44 H 2.794353 5.163903 2.704167 3.625320 2.586074 45 H 4.097226 4.597397 3.802841 2.518767 3.093422 46 H 4.291465 7.307738 6.166822 2.638697 3.062679 47 H 4.444623 8.538646 6.761850 3.911804 2.516203 48 H 3.115902 7.775873 5.644763 3.736520 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480373 0.000000 41 H 8.262567 8.872401 10.181833 7.468407 5.552263 42 H 11.069559 12.229782 13.941314 11.687608 9.578414 43 H 9.649586 11.089921 13.089015 11.590450 9.267721 44 H 5.959293 7.005679 8.971321 8.264014 6.072773 45 H 4.826612 5.466964 7.273221 6.602191 4.538056 46 H 5.805942 6.864295 8.441830 6.355363 4.010000 47 H 5.389058 6.971810 8.869946 7.526379 5.130843 48 H 6.710910 8.106939 9.920515 8.073286 5.681883 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551779 7.167041 6.063528 1.778651 0.000000 46 H 3.526543 6.486297 6.131786 4.755636 4.373537 47 H 4.898588 6.915768 6.024327 4.920832 4.846716 48 H 3.518230 5.189462 4.628737 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458460429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000017 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000027 -0.000003681 -0.000001768 2 9 -0.000001037 -0.000001526 -0.000000419 3 9 0.000001615 0.000003762 0.000001249 4 8 0.000000654 0.000001158 0.000000132 5 7 -0.000002329 0.000000988 0.000001243 6 7 -0.000002601 0.000001589 0.000001641 7 7 -0.000003474 0.000002684 0.000002382 8 7 0.000000566 -0.000001054 -0.000000707 9 7 0.000001160 0.000001336 0.000000217 10 6 -0.000003361 0.000002862 0.000002263 11 6 -0.000002979 0.000001564 0.000001793 12 6 -0.000001733 -0.000000341 0.000000365 13 6 -0.000000147 0.000000047 -0.000000058 14 6 0.000000715 -0.000001317 -0.000000874 15 6 0.000002385 -0.000000946 -0.000001186 16 6 0.000000562 -0.000001954 -0.000001145 17 6 0.000000033 -0.000003405 -0.000001683 18 6 0.000000441 -0.000001995 -0.000000906 19 6 0.000001118 0.000000613 0.000000039 20 6 0.000000620 -0.000001270 -0.000000767 21 6 -0.000000031 -0.000001991 -0.000000981 22 6 0.000000176 -0.000001320 -0.000000684 23 6 0.000000857 0.000000099 -0.000000287 24 6 0.000001513 0.000000729 -0.000000005 25 6 0.000001228 0.000000173 -0.000000357 26 6 0.000000107 0.000000558 0.000000262 27 6 0.000000828 0.000001956 0.000000660 28 6 0.000000888 0.000002474 0.000000948 29 6 0.000000433 0.000001632 0.000000610 30 6 -0.000000274 0.000000295 0.000000258 31 6 -0.000000420 -0.000000182 0.000000085 32 1 -0.000003494 0.000003589 0.000002787 33 1 -0.000003050 0.000001106 0.000001486 34 1 0.000000627 0.000000676 0.000000236 35 1 0.000000251 -0.000002099 -0.000001051 36 1 -0.000000158 -0.000004190 -0.000001948 37 1 -0.000000649 -0.000003010 -0.000001211 38 1 -0.000000328 -0.000001855 -0.000000758 39 1 0.000002061 0.000001828 0.000000211 40 1 0.000001789 0.000000639 -0.000000285 41 1 0.000001253 0.000002604 0.000000843 42 1 0.000000511 0.000002091 0.000000828 43 1 -0.000000703 -0.000000389 0.000000045 44 1 -0.000002290 -0.000001049 0.000000196 45 1 -0.000001799 -0.000000728 0.000000282 46 1 0.000002912 -0.000000184 -0.000001004 47 1 0.000002930 -0.000001934 -0.000001861 48 1 0.000002597 -0.000000629 -0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004190 RMS 0.000001583 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 0.000000049 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 38 73 76 77 96 105 108 110 112 122 DE= -1.09D-11 DEPred=-2.13D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00172 0.00232 0.00339 0.00364 0.00459 Eigenvalues --- 0.00725 0.00924 0.00973 0.01365 0.01604 Eigenvalues --- 0.01718 0.01831 0.01894 0.02041 0.02106 Eigenvalues --- 0.02150 0.02153 0.02179 0.02198 0.02205 Eigenvalues --- 0.02211 0.02219 0.02232 0.02235 0.02252 Eigenvalues --- 0.02264 0.02281 0.02305 0.02346 0.02418 Eigenvalues --- 0.02514 0.02898 0.03455 0.04297 0.04535 Eigenvalues --- 0.04708 0.05042 0.05196 0.05522 0.05531 Eigenvalues --- 0.05663 0.05905 0.06622 0.06933 0.07365 Eigenvalues --- 0.07503 0.08537 0.08837 0.09585 0.12400 Eigenvalues --- 0.14377 0.15222 0.15661 0.15772 0.15913 Eigenvalues --- 0.15972 0.15977 0.15994 0.16003 0.16008 Eigenvalues --- 0.16015 0.16027 0.16098 0.17261 0.17616 Eigenvalues --- 0.18866 0.19812 0.20373 0.21968 0.22003 Eigenvalues --- 0.22710 0.22819 0.22974 0.23788 0.24197 Eigenvalues --- 0.24346 0.24508 0.24860 0.24910 0.25010 Eigenvalues --- 0.25214 0.25504 0.25881 0.26640 0.27156 Eigenvalues --- 0.28326 0.29232 0.30011 0.30429 0.31458 Eigenvalues --- 0.32418 0.33477 0.34240 0.34351 0.34562 Eigenvalues --- 0.34645 0.34728 0.34958 0.35162 0.35416 Eigenvalues --- 0.35465 0.35497 0.35550 0.35582 0.35626 Eigenvalues --- 0.35674 0.35943 0.36079 0.36200 0.36833 Eigenvalues --- 0.37796 0.39446 0.40384 0.42526 0.42587 Eigenvalues --- 0.43400 0.43667 0.45072 0.45841 0.46281 Eigenvalues --- 0.46486 0.46929 0.47229 0.47307 0.48014 Eigenvalues --- 0.48118 0.49111 0.49801 0.50971 0.52077 Eigenvalues --- 0.53226 0.53826 0.54393 0.56144 0.60042 Eigenvalues --- 0.64846 0.67359 1.29309 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.56446319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71778337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 -0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 -0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 -0.00001 -0.00001 3.12135 D3 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 0.00000 0.00000 -0.00001 -0.00001 1.21176 D6 -0.90988 -0.00000 0.00000 -0.00001 -0.00001 -0.90989 D7 -3.00710 -0.00000 0.00000 -0.00001 -0.00001 -3.00711 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 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0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.202606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962878 7.941664 6.658593 2 9 0 -2.021695 10.798229 2.891785 3 9 0 2.340150 9.548746 -0.065746 4 8 0 1.107775 8.410805 4.429556 5 7 0 1.137132 11.162248 5.060787 6 7 0 2.176253 10.890408 5.875295 7 7 0 2.718774 12.534261 4.423065 8 7 0 -0.480998 7.355518 6.489423 9 7 0 3.709337 4.232349 12.048017 10 6 0 3.097589 11.737399 5.457421 11 6 0 1.480001 12.138102 4.199631 12 6 0 -0.086312 10.389866 5.134537 13 6 0 -0.045583 9.171309 4.177168 14 6 0 -1.328658 8.303238 4.362005 15 6 0 -1.298335 7.074219 3.443596 16 6 0 -1.460459 7.856829 5.794845 17 6 0 -2.194797 7.253650 8.031960 18 6 0 -0.875204 7.013571 7.768236 19 6 0 2.936700 4.705285 11.327133 20 6 0 0.108122 6.427775 8.697543 21 6 0 -0.141878 6.379949 10.075012 22 6 0 0.780130 5.813297 10.940729 23 6 0 1.975535 5.291986 10.432135 24 6 0 2.241588 5.342746 9.059774 25 6 0 1.310169 5.908470 8.201744 26 6 0 0.055292 9.666600 2.739412 27 6 0 1.169642 9.361765 1.958929 28 6 0 1.256979 9.855257 0.666159 29 6 0 0.273911 10.652383 0.102188 30 6 0 -0.842610 10.962903 0.872028 31 6 0 -0.929582 10.468183 2.162360 32 1 0 4.074039 11.786671 5.917629 33 1 0 0.802454 12.521180 3.448692 34 1 0 0.991272 7.991005 5.300420 35 1 0 -2.195763 8.921231 4.114660 36 1 0 -2.751492 7.047828 8.933997 37 1 0 -1.055148 6.803883 10.478660 38 1 0 0.585958 5.779309 12.006700 39 1 0 3.170560 4.938191 8.674154 40 1 0 1.505571 5.945766 7.136348 41 1 0 1.963366 8.748340 2.365249 42 1 0 0.385675 11.017528 -0.911558 43 1 0 -1.644742 11.582291 0.488378 44 1 0 -0.932463 11.037366 4.898128 45 1 0 -0.174720 10.048376 6.167507 46 1 0 -0.408005 6.477763 3.652720 47 1 0 -2.184034 6.456672 3.607626 48 1 0 -1.277981 7.380600 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820231 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664645 4.225886 4.798062 0.000000 5 N 5.453002 3.849060 5.507447 2.823075 0.000000 6 N 5.976564 5.150980 6.092855 3.062717 1.347996 7 N 7.640072 5.275478 5.404265 4.426991 2.188767 8 N 2.555761 5.212389 7.465879 2.807290 4.376133 9 N 9.344697 12.640890 13.299699 9.070202 10.171585 10 C 7.251185 5.802723 5.989098 4.010248 2.081228 11 C 6.587546 3.970843 5.063403 3.752887 1.345897 12 C 4.073213 2.990384 5.799839 2.416510 1.448734 13 C 4.022450 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439742 3.839578 15 C 3.722817 3.833536 5.628262 2.923687 5.025813 16 C 1.735085 4.170681 7.187053 2.960866 4.267566 17 C 1.717396 6.246231 9.560650 5.022280 5.933528 18 C 2.539891 6.278364 8.839507 4.126894 5.347084 19 C 8.189898 11.526696 12.394057 8.040672 9.175942 20 C 3.985000 7.572570 9.566485 4.811178 6.058061 21 C 4.697756 8.640235 10.910394 6.128391 7.046184 22 C 6.072623 9.873463 11.727307 7.017818 7.956912 23 C 6.756355 10.156448 11.333951 6.819897 8.000893 24 C 6.293371 9.272646 10.048645 5.668989 7.146910 25 C 4.977361 7.950265 9.091966 4.531230 6.123540 26 C 5.238772 2.370164 3.619858 2.354003 2.965826 27 C 6.417262 3.621917 2.346136 2.648047 3.586687 28 C 7.574847 4.073366 1.342717 4.033840 4.586431 29 C 7.798156 3.615651 2.348522 4.944301 5.058934 30 C 6.863508 2.344520 3.606829 4.793038 4.637328 31 C 5.543798 1.354142 4.062138 3.677473 3.626832 32 H 8.053031 6.876824 6.619324 4.733873 3.122419 33 H 6.741896 3.354776 4.852952 4.236803 2.134843 34 H 4.181193 4.770744 5.748196 0.973760 3.183627 35 H 2.831892 2.246963 6.200328 3.357537 4.126197 36 H 2.453791 7.148877 10.638363 6.086184 6.859418 37 H 4.418925 8.628423 11.412573 6.622091 7.290733 38 H 6.772907 10.727119 12.768312 8.038045 8.804859 39 H 7.120562 9.733209 9.916282 5.859244 7.478646 40 H 4.917204 7.348763 8.096180 3.682578 5.626312 41 H 6.584179 4.512205 2.586957 2.259941 3.711542 42 H 8.830681 4.506544 2.587024 5.986981 6.021174 43 H 7.284448 2.556015 4.507962 5.759128 5.368629 44 H 4.099413 2.295436 6.129113 3.358713 2.079730 45 H 3.528912 3.834573 6.740003 2.710518 2.046094 46 H 4.207809 4.674339 5.550700 2.576376 5.129766 47 H 3.481408 4.403170 6.597182 3.915381 5.940056 48 H 4.618341 3.532672 4.883505 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464704 6.428667 0.000000 9 N 9.207746 11.315603 7.629617 0.000000 10 C 1.319421 1.359553 5.750843 10.006796 0.000000 11 C 2.202126 1.319630 5.653474 11.360812 2.087867 12 C 2.432790 3.601824 3.346454 10.005907 3.472367 13 C 3.282605 4.360228 2.972071 10.022126 4.254809 14 C 4.611713 5.855510 2.478428 10.051284 5.708333 15 C 5.705193 6.848985 3.166106 10.353215 6.717506 16 C 4.736533 6.420758 1.301190 8.886271 5.995705 17 C 6.081389 8.065491 2.308009 7.753436 7.398756 18 C 5.284362 7.388158 1.381192 6.860739 6.590713 19 C 8.279888 10.440618 6.489054 1.157718 9.161333 20 C 5.670745 7.897838 2.466489 5.386494 6.901262 21 C 6.584497 8.831953 3.731379 4.830817 7.779368 22 C 7.306493 9.560839 4.876784 3.507953 8.398349 23 C 7.221316 9.439909 5.083079 2.596146 8.218889 24 C 6.397009 8.569987 4.250933 3.509539 7.389267 25 C 5.566163 7.756526 2.869542 4.833136 6.685999 26 C 3.978687 4.260552 4.437486 11.381268 4.575080 27 C 4.322955 4.305405 5.222549 11.599597 4.647587 28 C 5.389964 4.840274 6.571123 12.929728 5.466855 29 C 6.083118 5.309313 7.227446 13.990061 6.150524 30 C 5.843926 5.269012 6.685739 13.817500 6.095149 31 C 4.859051 4.763399 5.349147 12.575031 5.355973 32 H 2.099207 2.151594 6.380472 9.735628 1.080589 33 H 3.230347 2.149850 6.130037 12.292399 3.149119 34 H 3.184525 4.939149 1.996284 8.188128 4.300777 35 H 5.108035 6.107518 3.321351 10.945043 6.144378 36 H 6.957281 8.965114 3.350487 7.704957 8.263801 37 H 6.952166 9.151500 4.067919 5.637019 8.172983 38 H 8.139195 10.377370 5.836367 3.485727 9.203270 39 H 6.652154 8.716431 4.893914 3.488759 7.522096 40 H 5.146800 7.227865 2.520390 5.649502 6.236692 41 H 4.117549 4.374752 4.992362 10.825830 4.447749 42 H 7.020236 6.016813 8.302768 15.001199 6.959640 43 H 6.640601 5.952166 7.431853 14.707585 6.870600 44 H 3.261989 3.974659 4.036340 10.907588 4.128459 45 H 2.514256 4.194641 2.729271 9.137421 3.750337 46 H 5.575811 6.859398 2.970297 9.616413 6.573424 47 H 6.619097 7.851086 3.465979 10.531839 7.694372 48 H 6.029979 6.829787 4.171020 11.311905 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956444 2.519248 1.506547 2.483372 17 C 7.214482 4.761997 4.812064 3.914128 4.678560 18 C 6.674036 4.354089 4.270817 3.670323 4.345714 19 C 10.400482 8.933157 8.942112 8.924772 9.257295 20 C 7.397372 5.332072 5.290028 4.937469 5.477223 21 C 8.384922 6.363239 6.525759 6.143772 6.767206 22 C 9.270134 7.443627 7.596302 7.343460 7.881431 23 C 9.271406 7.635715 7.632737 7.538688 7.920496 24 C 8.389152 6.804412 6.612782 6.601531 6.860795 25 C 7.406353 5.607212 5.355501 5.238504 5.550066 26 C 3.204740 2.505950 1.524018 2.531182 3.008093 27 C 3.581217 3.566357 2.536460 3.624467 3.678045 28 C 4.212665 4.696450 3.806789 4.770070 4.688066 29 C 4.522284 5.052050 4.347542 5.121792 5.142006 30 C 4.224755 4.366845 3.843047 4.414747 4.684283 31 C 3.570041 3.090481 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180792 6.613880 7.562437 33 H 1.081539 2.859105 3.531499 4.813192 5.838042 34 H 4.318449 2.635002 1.931290 2.521942 3.087166 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138222 5.719117 5.870140 4.950113 5.679513 37 H 8.620156 6.508270 6.806815 6.303677 7.044456 38 H 10.108605 8.302759 8.556055 8.275103 8.863075 39 H 8.643962 7.270273 6.963171 7.082453 7.203637 40 H 6.853465 5.127510 4.644023 4.613839 4.771971 41 H 3.884467 3.816379 2.738217 3.875897 3.821545 42 H 5.345792 6.096884 5.430437 6.173879 6.111706 43 H 4.883271 5.043547 4.687996 5.084985 5.401483 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991921 4.195690 2.767956 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758074 2.486972 3.723078 1.400146 26 C 3.861145 6.236689 5.761376 10.327928 6.781748 27 C 4.888407 7.255709 6.591165 10.609832 7.425904 28 C 6.138535 8.540383 7.941089 11.958262 8.807420 29 C 6.574915 8.973694 8.563277 12.979129 9.578880 30 C 5.853508 8.176282 7.947072 12.757357 9.094502 31 C 4.505102 6.810741 6.585070 11.495746 7.753086 32 H 6.788917 8.019786 7.120551 8.983446 7.223170 33 H 5.690464 7.598469 7.197691 11.301020 8.072306 34 H 2.504685 4.260990 3.244877 7.134557 3.842407 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817790 2.736318 2.724473 4.588994 2.160332 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185079 5.878845 4.636389 2.673430 3.405574 40 H 3.774801 4.025593 2.684694 4.598869 2.150006 41 H 4.927423 7.185822 6.345012 9.879728 6.994635 42 H 7.640293 10.040524 9.641593 14.004917 10.652592 43 H 6.486263 8.714661 8.629120 13.629432 9.850480 44 H 3.346445 5.072563 4.942846 9.818236 6.063556 45 H 2.568049 3.920125 3.501864 8.053029 4.426041 46 H 2.756480 4.792950 4.176462 8.557180 5.071403 47 H 2.695910 4.495556 4.397027 9.427622 5.582300 48 H 3.437557 5.712116 5.400468 10.232201 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040645 9.090376 9.055527 7.963829 6.747987 27 C 8.745406 9.665200 9.434394 8.229434 7.135667 28 C 10.127245 11.051318 10.803428 9.580448 8.506762 29 C 10.857430 11.880530 11.761683 10.597280 9.443588 30 C 10.304824 11.424993 11.467209 10.398924 9.160048 31 C 8.941151 10.082204 10.179484 9.159735 7.891871 32 H 8.018132 8.471279 8.183240 7.399671 6.885449 33 H 9.083755 10.056183 10.119577 9.224168 8.159486 34 H 5.164906 6.049800 5.881154 4.765428 3.585572 35 H 6.797231 8.069102 8.395334 7.546508 6.170295 36 H 2.925416 4.245397 5.260435 5.277686 4.281521 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140755 8.776172 7.516126 6.523512 42 H 11.936925 12.950534 12.805814 11.622179 10.488539 43 H 11.010291 12.182485 12.310672 11.291780 10.020965 44 H 7.008329 8.169266 8.490646 7.734507 6.499911 45 H 5.359760 6.452231 6.740467 6.028823 4.845806 46 H 6.428547 7.414058 7.283392 6.127384 4.895900 47 H 6.782578 7.935654 8.076659 7.110055 5.797922 48 H 7.827486 8.928388 8.918403 7.807370 6.525345 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476039 6.264513 7.038958 7.092962 33 H 3.034791 3.512282 3.880236 3.869218 3.431277 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741192 4.020846 4.968500 5.019573 4.063755 36 H 7.287585 8.329537 9.607635 10.007334 9.163350 37 H 8.326115 9.169421 10.532901 11.146682 10.470434 38 H 10.063561 10.683276 12.069445 12.867075 12.364924 39 H 8.202677 8.286491 9.589960 10.701457 10.643113 40 H 5.939778 6.211889 7.563681 8.552697 8.362255 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349247 3.698022 4.806161 5.522566 5.295055 47 H 4.008992 4.733383 5.660670 5.994462 5.439580 48 H 2.668671 3.179044 3.942079 4.286191 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978154 4.163943 0.000000 34 H 4.435483 4.928638 4.897656 0.000000 35 H 2.794235 7.125437 4.732066 3.525413 0.000000 36 H 7.802131 8.839852 8.525063 5.301014 5.200431 37 H 9.088658 8.481730 9.249791 5.693089 6.803283 38 H 11.008788 9.237527 10.896752 7.073194 8.938341 39 H 9.476046 7.437499 9.508686 5.044904 8.090180 40 H 7.150019 6.496035 7.571608 2.796093 5.628842 41 H 3.371672 5.128918 4.093396 3.183356 4.515383 42 H 3.388311 7.799578 4.631032 6.936517 6.026703 43 H 2.134222 7.888155 3.953953 6.557564 4.531532 44 H 2.794353 5.163904 2.704165 3.625315 2.586073 45 H 4.097226 4.597397 3.802840 2.518760 3.093420 46 H 4.291464 7.307738 6.166825 2.638711 3.062679 47 H 4.444621 8.538646 6.761851 3.911815 2.516202 48 H 3.115899 7.775871 5.644763 3.736530 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307180 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291962 4.959199 4.300408 0.000000 40 H 4.750649 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872417 10.181846 7.468390 5.552241 42 H 11.069566 12.229794 13.941321 11.687592 9.578399 43 H 9.649597 11.089930 13.089016 11.590433 9.267706 44 H 5.959322 7.005696 8.971319 8.263965 6.072728 45 H 4.826646 5.466985 7.273220 6.602134 4.537999 46 H 5.805927 6.864300 8.441847 6.355408 4.010044 47 H 5.389036 6.971804 8.869956 7.526431 5.130895 48 H 6.710897 8.106941 9.920525 8.073321 5.681915 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526542 6.486296 6.131784 4.755636 4.373540 47 H 4.898588 6.915767 6.024326 4.920832 4.846717 48 H 3.518231 5.189461 4.628735 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459914104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000023 -0.000014 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1313 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000018 -0.000003637 -0.000001745 2 9 -0.000001073 -0.000001535 -0.000000377 3 9 0.000001567 0.000003780 0.000001282 4 8 0.000000581 0.000001091 0.000000350 5 7 -0.000002373 0.000000969 0.000001171 6 7 -0.000002581 0.000001657 0.000001756 7 7 -0.000003618 0.000002781 0.000002323 8 7 0.000000660 -0.000001204 -0.000000715 9 7 0.000001194 0.000001245 0.000000233 10 6 -0.000003284 0.000002695 0.000002317 11 6 -0.000002978 0.000001598 0.000001663 12 6 -0.000001763 -0.000000325 0.000000416 13 6 0.000000041 0.000000056 0.000000072 14 6 0.000000740 -0.000001346 -0.000000863 15 6 0.000002422 -0.000001012 -0.000001264 16 6 0.000000458 -0.000001888 -0.000001043 17 6 0.000000116 -0.000003364 -0.000001608 18 6 0.000000432 -0.000001932 -0.000001057 19 6 0.000001039 0.000000753 -0.000000013 20 6 0.000000564 -0.000001252 -0.000000814 21 6 -0.000000012 -0.000001951 -0.000000905 22 6 0.000000103 -0.000001286 -0.000000647 23 6 0.000000880 0.000000052 -0.000000240 24 6 0.000001451 0.000000769 -0.000000182 25 6 0.000001343 0.000000074 -0.000000356 26 6 0.000000146 0.000000584 0.000000229 27 6 0.000000807 0.000001961 0.000000673 28 6 0.000000961 0.000002445 0.000000851 29 6 0.000000381 0.000001668 0.000000660 30 6 -0.000000273 0.000000295 0.000000210 31 6 -0.000000366 -0.000000233 0.000000018 32 1 -0.000003473 0.000003596 0.000002819 33 1 -0.000003012 0.000001093 0.000001526 34 1 0.000000627 0.000000732 0.000000108 35 1 0.000000220 -0.000002111 -0.000001062 36 1 -0.000000170 -0.000004203 -0.000001921 37 1 -0.000000647 -0.000002981 -0.000001196 38 1 -0.000000339 -0.000001829 -0.000000764 39 1 0.000002069 0.000001789 0.000000189 40 1 0.000001784 0.000000619 -0.000000256 41 1 0.000001230 0.000002629 0.000000842 42 1 0.000000515 0.000002087 0.000000821 43 1 -0.000000721 -0.000000394 0.000000043 44 1 -0.000002229 -0.000001105 0.000000231 45 1 -0.000001846 -0.000000718 0.000000211 46 1 0.000002882 -0.000000150 -0.000001010 47 1 0.000002937 -0.000001927 -0.000001849 48 1 0.000002593 -0.000000635 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004203 RMS 0.000001581 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 0.000000030 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 38 73 77 96 105 108 110 112 123 DE= 8.64D-12 DEPred=-1.20D-11 R=-7.18D-01 Trust test=-7.18D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00164 0.00230 0.00326 0.00372 0.00446 Eigenvalues --- 0.00729 0.00920 0.00971 0.01363 0.01608 Eigenvalues --- 0.01722 0.01831 0.01893 0.02041 0.02106 Eigenvalues --- 0.02150 0.02153 0.02181 0.02197 0.02205 Eigenvalues --- 0.02211 0.02219 0.02232 0.02235 0.02253 Eigenvalues --- 0.02265 0.02280 0.02305 0.02346 0.02411 Eigenvalues --- 0.02513 0.02883 0.03455 0.04225 0.04552 Eigenvalues --- 0.04642 0.05022 0.05196 0.05522 0.05535 Eigenvalues --- 0.05664 0.05911 0.06522 0.06922 0.07325 Eigenvalues --- 0.07478 0.08544 0.08854 0.09568 0.12400 Eigenvalues --- 0.14466 0.15206 0.15651 0.15737 0.15915 Eigenvalues --- 0.15966 0.15977 0.15994 0.16002 0.16008 Eigenvalues --- 0.16015 0.16029 0.16094 0.17303 0.17637 Eigenvalues --- 0.18901 0.19741 0.20220 0.21968 0.21985 Eigenvalues --- 0.22607 0.22804 0.22999 0.23764 0.24218 Eigenvalues --- 0.24342 0.24514 0.24850 0.24908 0.25022 Eigenvalues --- 0.25214 0.25395 0.25889 0.26628 0.27247 Eigenvalues --- 0.28432 0.29162 0.30007 0.30436 0.31463 Eigenvalues --- 0.32667 0.33564 0.34241 0.34341 0.34568 Eigenvalues --- 0.34643 0.34726 0.34974 0.35171 0.35416 Eigenvalues --- 0.35464 0.35496 0.35552 0.35582 0.35618 Eigenvalues --- 0.35680 0.35946 0.36074 0.36233 0.36856 Eigenvalues --- 0.37990 0.39119 0.40233 0.42483 0.42548 Eigenvalues --- 0.43207 0.43543 0.45074 0.45837 0.46254 Eigenvalues --- 0.46472 0.46927 0.47188 0.47272 0.48011 Eigenvalues --- 0.48135 0.49178 0.49731 0.50372 0.52296 Eigenvalues --- 0.53235 0.53969 0.54289 0.56126 0.60085 Eigenvalues --- 0.64723 0.67197 1.29223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.13722021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64453266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.133352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962862 7.941706 6.658606 2 9 0 -2.021702 10.798211 2.891774 3 9 0 2.340165 9.548757 -0.065737 4 8 0 1.107783 8.410820 4.429566 5 7 0 1.137113 11.162265 5.060786 6 7 0 2.176232 10.890439 5.875303 7 7 0 2.718747 12.534289 4.423066 8 7 0 -0.480995 7.355508 6.489420 9 7 0 3.709322 4.232295 12.048001 10 6 0 3.097563 11.737435 5.457429 11 6 0 1.479979 12.138117 4.199626 12 6 0 -0.086325 10.389872 5.134534 13 6 0 -0.045581 9.171313 4.177169 14 6 0 -1.328650 8.303232 4.362004 15 6 0 -1.298310 7.074207 3.443603 16 6 0 -1.460452 7.856832 5.794846 17 6 0 -2.194782 7.253691 8.031974 18 6 0 -0.875197 7.013581 7.768239 19 6 0 2.936689 4.705244 11.327121 20 6 0 0.108125 6.427773 8.697544 21 6 0 -0.141856 6.379982 10.075017 22 6 0 0.780149 5.813317 10.940730 23 6 0 1.975528 5.291958 10.432127 24 6 0 2.241562 5.342683 9.059761 25 6 0 1.310147 5.908421 8.201735 26 6 0 0.055296 9.666600 2.739412 27 6 0 1.169652 9.361772 1.958934 28 6 0 1.256989 9.855261 0.666162 29 6 0 0.273916 10.652376 0.102185 30 6 0 -0.842611 10.962888 0.872021 31 6 0 -0.929583 10.468172 2.162353 32 1 0 4.074009 11.786719 5.917643 33 1 0 0.802433 12.521185 3.448681 34 1 0 0.991277 7.991014 5.300426 35 1 0 -2.195758 8.921215 4.114650 36 1 0 -2.751474 7.047886 8.934017 37 1 0 -1.055105 6.803953 10.478671 38 1 0 0.585992 5.779356 12.006705 39 1 0 3.170515 4.938090 8.674134 40 1 0 1.505533 5.945690 7.136335 41 1 0 1.963379 8.748355 2.365258 42 1 0 0.385680 11.017519 -0.911562 43 1 0 -1.644747 11.582268 0.488365 44 1 0 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6.246218 9.560648 5.022273 5.933501 18 C 2.539891 6.278361 8.839505 4.126891 5.347081 19 C 8.189897 11.526707 12.394058 8.040675 9.175977 20 C 3.985000 7.572573 9.566485 4.811177 6.058072 21 C 4.697757 8.640229 10.910382 6.128378 7.046170 22 C 6.072623 9.873461 11.727297 7.017808 7.956910 23 C 6.756354 10.156456 11.333951 6.819899 8.000922 24 C 6.293369 9.272662 10.048656 5.669006 7.146967 25 C 4.977359 7.950280 9.091979 4.531249 6.123592 26 C 5.238761 2.370164 3.619858 2.354003 2.965826 27 C 6.417256 3.621917 2.346136 2.648048 3.586687 28 C 7.574841 4.073366 1.342717 4.033842 4.586431 29 C 7.798148 3.615651 2.348522 4.944303 5.058934 30 C 6.863496 2.344520 3.606829 4.793038 4.637329 31 C 5.543784 1.354142 4.062138 3.677473 3.626832 32 H 8.052993 6.876825 6.619329 4.733875 3.122419 33 H 6.741861 3.354776 4.852946 4.236800 2.134843 34 H 4.181183 4.770744 5.748197 0.973760 3.183635 35 H 2.831889 2.246962 6.200326 3.357538 4.126198 36 H 2.453792 7.148861 10.638360 6.086176 6.859384 37 H 4.418927 8.628408 11.412552 6.622068 7.290691 38 H 6.772908 10.727113 12.768295 8.038029 8.804842 39 H 7.120560 9.733233 9.916304 5.859273 7.478727 40 H 4.917200 7.348785 8.096205 3.682617 5.626392 41 H 6.584176 4.512205 2.586957 2.259942 3.711542 42 H 8.830674 4.506544 2.587024 5.986982 6.021174 43 H 7.284434 2.556015 4.507962 5.759129 5.368629 44 H 4.099373 2.295436 6.129114 3.358713 2.079730 45 H 3.528871 3.834573 6.740003 2.710517 2.046094 46 H 4.207831 4.674342 5.550706 2.576375 5.129765 47 H 3.481444 4.403171 6.597184 3.915380 5.940056 48 H 4.618362 3.532677 4.883505 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464720 6.428680 0.000000 9 N 9.207793 11.315652 7.629616 0.000000 10 C 1.319421 1.359553 5.750858 10.006849 0.000000 11 C 2.202126 1.319630 5.653487 11.360853 2.087867 12 C 2.432790 3.601824 3.346468 10.005934 3.472366 13 C 3.282606 4.360227 2.972076 10.022135 4.254809 14 C 4.611715 5.855510 2.478427 10.051281 5.708333 15 C 5.705193 6.848984 3.166092 10.353189 6.717506 16 C 4.736530 6.420754 1.301190 8.886269 5.995701 17 C 6.081359 8.065463 2.308009 7.753435 7.398727 18 C 5.284359 7.388155 1.381191 6.860738 6.590710 19 C 8.279931 10.440662 6.489053 1.157718 9.161380 20 C 5.670758 7.897851 2.466489 5.386493 6.901275 21 C 6.584478 8.831936 3.731377 4.830817 7.779348 22 C 7.306489 9.560836 4.876782 3.507953 8.398344 23 C 7.221352 9.439944 5.083078 2.596146 8.218927 24 C 6.397081 8.570055 4.250933 3.509539 7.389343 25 C 5.566228 7.756586 2.869543 4.833136 6.686066 26 C 3.978689 4.260552 4.437489 11.381275 4.575081 27 C 4.322959 4.305404 5.222550 11.599601 4.647589 28 C 5.389967 4.840274 6.571125 12.929731 5.466857 29 C 6.083121 5.309313 7.227447 13.990067 6.150526 30 C 5.843928 5.269012 6.685741 13.817508 6.095151 31 C 4.859052 4.763399 5.349150 12.575040 5.355974 32 H 2.099207 2.151594 6.380487 9.735688 1.080589 33 H 3.230348 2.149850 6.130048 12.292437 3.149119 34 H 3.184536 4.939156 1.996286 8.188132 4.300787 35 H 5.108037 6.107519 3.321353 10.945045 6.144380 36 H 6.957243 8.965077 3.350487 7.704955 8.263762 37 H 6.952115 9.151451 4.067916 5.637019 8.172929 38 H 8.139173 10.377348 5.836364 3.485727 9.203245 39 H 6.652256 8.716531 4.893915 3.488759 7.522208 40 H 5.146900 7.227956 2.520393 5.649502 6.236794 41 H 4.117553 4.374751 4.992363 10.825831 4.447751 42 H 7.020239 6.016813 8.302769 15.001204 6.959643 43 H 6.640602 5.952167 7.431855 14.707595 6.870602 44 H 3.261988 3.974659 4.036352 10.907616 4.128459 45 H 2.514255 4.194641 2.729287 9.137452 3.750336 46 H 5.575811 6.859398 2.970278 9.616378 6.573424 47 H 6.619097 7.851086 3.465962 10.531805 7.694372 48 H 6.029980 6.829787 4.171007 11.311877 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956439 2.519246 1.506546 2.483373 17 C 7.214456 4.761973 4.812054 3.914128 4.678571 18 C 6.674033 4.354086 4.270814 3.670321 4.345709 19 C 10.400519 8.933182 8.942120 8.924768 9.257270 20 C 7.397383 5.332081 5.290031 4.937466 5.477210 21 C 8.384908 6.363229 6.525749 6.143768 6.767199 22 C 9.270132 7.443625 7.596297 7.343456 7.881419 23 C 9.271436 7.635736 7.632744 7.538684 7.920473 24 C 8.389210 6.804453 6.612800 6.601529 6.860765 25 C 7.406405 5.607251 5.355520 5.238502 5.550039 26 C 3.204738 2.505951 1.524018 2.531182 3.008095 27 C 3.581214 3.566357 2.536461 3.624468 3.678047 28 C 4.212662 4.696450 3.806789 4.770070 4.688069 29 C 4.522282 5.052050 4.347542 5.121792 5.142009 30 C 4.224754 4.366845 3.843047 4.414747 4.684286 31 C 3.570040 3.090481 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531496 4.813190 5.838040 34 H 4.318455 2.635008 1.931291 2.521939 3.087156 35 H 4.885358 2.765290 2.165577 1.093144 2.160361 36 H 8.138188 5.719088 5.870128 4.950114 5.679528 37 H 8.620114 6.508237 6.806795 6.303672 7.044457 38 H 10.108587 8.302747 8.556044 8.275098 8.863067 39 H 8.644045 7.270330 6.963199 7.082452 7.203600 40 H 6.853544 5.127570 4.644056 4.613839 4.771934 41 H 3.884465 3.816379 2.738217 3.875898 3.821546 42 H 5.345790 6.096884 5.430437 6.173878 6.111709 43 H 4.883271 5.043547 4.687996 5.084985 5.401487 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991919 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240167 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438428 2.790349 24 C 5.539451 4.938567 3.764852 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761374 10.327934 6.781750 27 C 4.888406 7.255704 6.591164 10.609835 7.425904 28 C 6.138535 8.540379 7.941087 11.958265 8.807420 29 C 6.574914 8.973688 8.563275 12.979134 9.578880 30 C 5.853506 8.176273 7.947070 12.757364 9.094503 31 C 4.505099 6.810731 6.585067 11.495754 7.753088 32 H 6.788914 8.019756 7.120547 8.983499 7.223184 33 H 5.690459 7.598445 7.197689 11.301053 8.072316 34 H 2.504682 4.260982 3.244873 7.134561 3.842407 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736322 2.724473 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405574 40 H 3.774801 4.025589 2.684692 4.598869 2.150006 41 H 4.927424 7.185819 6.345011 9.879730 6.994634 42 H 7.640292 10.040519 9.641591 14.004921 10.652592 43 H 6.486261 8.714651 8.629118 13.629440 9.850482 44 H 3.346439 5.072537 4.942843 9.818262 6.063564 45 H 2.568044 3.920096 3.501861 8.053058 4.426052 46 H 2.756480 4.792960 4.176454 8.557147 5.071385 47 H 2.695912 4.495575 4.397023 9.427590 5.582285 48 H 3.437557 5.712125 5.400463 10.232176 6.522797 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040636 9.090370 9.055532 7.963845 6.748002 27 C 8.745395 9.665191 9.434396 8.229448 7.135681 28 C 10.127234 11.051309 10.803430 9.580462 8.506776 29 C 10.857421 11.880523 11.761686 10.597294 9.443601 30 C 10.304816 11.424988 11.467214 10.398938 9.160061 31 C 8.941144 10.082200 10.179490 9.159750 7.891885 32 H 8.018110 8.471273 8.183283 7.399755 6.885521 33 H 9.083742 10.056182 10.119604 9.224218 8.159531 34 H 5.164894 6.049791 5.881157 4.765445 3.585592 35 H 6.797231 8.069103 8.395335 7.546510 6.170297 36 H 2.925420 4.245399 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335561 9.140744 8.776172 7.516139 6.523527 42 H 11.936915 12.950527 12.805817 11.622191 10.488551 43 H 11.010284 12.182481 12.310678 11.291795 10.020979 44 H 7.008320 8.169266 8.490668 7.734545 6.499947 45 H 5.359749 6.452231 6.740492 6.028869 4.845850 46 H 6.428536 7.414040 7.283362 6.127346 4.895864 47 H 6.782575 7.935643 8.076631 7.110013 5.797883 48 H 7.827479 8.928375 8.918380 7.807341 6.525319 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544918 5.476042 6.264518 7.038962 7.092965 33 H 3.034787 3.512277 3.880230 3.869213 3.431274 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020844 4.968499 5.019570 4.063753 36 H 7.287576 8.329531 9.607630 10.007327 9.163340 37 H 8.326096 9.169401 10.532881 11.146664 10.470417 38 H 10.063549 10.683261 12.069430 12.867063 12.364914 39 H 8.202702 8.286515 9.589982 10.701479 10.643136 40 H 5.939805 6.211917 7.563706 8.552721 8.362278 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960302 4.027791 45 H 3.456949 4.471117 5.687873 6.111808 5.415213 46 H 3.349251 3.698026 4.806167 5.522572 5.295060 47 H 4.008993 4.733384 5.660671 5.994465 5.439582 48 H 2.668673 3.179044 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928649 4.897660 0.000000 35 H 2.794233 7.125439 4.732066 3.525412 0.000000 36 H 7.802120 8.839812 8.525032 5.301005 5.200431 37 H 9.088641 8.481671 9.249754 5.693067 6.803282 38 H 11.008779 9.237498 10.896737 7.073179 8.938341 39 H 9.476070 7.437625 9.508759 5.044931 8.090183 40 H 7.150043 6.496145 7.571675 2.796135 5.628844 41 H 3.371672 5.128923 4.093390 3.183356 4.515383 42 H 3.388311 7.799581 4.631027 6.936517 6.026701 43 H 2.134222 7.888157 3.953951 6.557564 4.531529 44 H 2.794353 5.163903 2.704167 3.625320 2.586075 45 H 4.097226 4.597396 3.802841 2.518766 3.093423 46 H 4.291468 7.307738 6.166823 2.638697 3.062679 47 H 4.444623 8.538646 6.761850 3.911805 2.516202 48 H 3.115903 7.775872 5.644762 3.736519 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291957 4.959200 4.300408 0.000000 40 H 4.750643 4.297057 4.959206 2.480373 0.000000 41 H 8.262568 8.872396 10.181829 7.468414 5.552272 42 H 11.069559 12.229775 13.941309 11.687614 9.578421 43 H 9.649585 11.089913 13.089008 11.590455 9.267727 44 H 5.959290 7.005666 8.971309 8.264018 6.072780 45 H 4.826611 5.466950 7.273209 6.602196 4.538065 46 H 5.805942 6.864297 8.441832 6.355361 4.009997 47 H 5.389061 6.971817 8.869952 7.526378 5.130840 48 H 6.710911 8.106941 9.920516 8.073285 5.681882 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957377 4.500020 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526545 6.486302 6.131790 4.755636 4.373537 47 H 4.898589 6.915770 6.024329 4.920832 4.846716 48 H 3.518229 5.189465 4.628741 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459907440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000013 0.000015 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1358 256. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000076 -0.000003738 -0.000001747 2 9 -0.000001020 -0.000001522 -0.000000405 3 9 0.000001583 0.000003755 0.000001270 4 8 0.000000676 0.000001179 0.000000138 5 7 -0.000002305 0.000000877 0.000001362 6 7 -0.000002722 0.000001735 0.000001415 7 7 -0.000003318 0.000002676 0.000002412 8 7 0.000000558 -0.000001017 -0.000000694 9 7 0.000001171 0.000001340 0.000000216 10 6 -0.000003259 0.000002821 0.000002349 11 6 -0.000003158 0.000001475 0.000001865 12 6 -0.000001616 -0.000000227 0.000000373 13 6 -0.000000192 -0.000000012 -0.000000012 14 6 0.000000725 -0.000001292 -0.000000911 15 6 0.000002381 -0.000000940 -0.000001187 16 6 0.000000730 -0.000001985 -0.000001018 17 6 -0.000000042 -0.000003413 -0.000001623 18 6 0.000000476 -0.000001923 -0.000001154 19 6 0.000000857 0.000000774 -0.000000181 20 6 0.000000568 -0.000001278 -0.000000719 21 6 -0.000000056 -0.000002019 -0.000000859 22 6 0.000000339 -0.000001445 -0.000000764 23 6 0.000001001 0.000000020 -0.000000205 24 6 0.000001518 0.000000756 0.000000247 25 6 0.000001351 0.000000141 -0.000000403 26 6 0.000000086 0.000000558 0.000000277 27 6 0.000000868 0.000001927 0.000000631 28 6 0.000000902 0.000002491 0.000000871 29 6 0.000000424 0.000001625 0.000000642 30 6 -0.000000249 0.000000289 0.000000265 31 6 -0.000000484 -0.000000137 0.000000026 32 1 -0.000003462 0.000003588 0.000002778 33 1 -0.000003090 0.000001152 0.000001445 34 1 0.000000605 0.000000662 0.000000246 35 1 0.000000242 -0.000002077 -0.000001064 36 1 -0.000000171 -0.000004205 -0.000001949 37 1 -0.000000676 -0.000003044 -0.000001229 38 1 -0.000000373 -0.000001872 -0.000000790 39 1 0.000002041 0.000001890 0.000000193 40 1 0.000001796 0.000000684 -0.000000297 41 1 0.000001258 0.000002589 0.000000853 42 1 0.000000513 0.000002089 0.000000834 43 1 -0.000000691 -0.000000388 0.000000054 44 1 -0.000002319 -0.000001060 0.000000188 45 1 -0.000001822 -0.000000753 0.000000250 46 1 0.000002916 -0.000000184 -0.000000999 47 1 0.000002925 -0.000001940 -0.000001857 48 1 0.000002592 -0.000000623 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000109 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 25 73 76 77 96 105 108 110 112 124 DE= -2.59D-11 DEPred=-1.13D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00210 0.00311 0.00383 0.00537 Eigenvalues --- 0.00726 0.00856 0.01009 0.01390 0.01610 Eigenvalues --- 0.01705 0.01833 0.01900 0.02044 0.02106 Eigenvalues --- 0.02150 0.02152 0.02180 0.02198 0.02204 Eigenvalues --- 0.02211 0.02217 0.02232 0.02235 0.02253 Eigenvalues --- 0.02265 0.02282 0.02298 0.02364 0.02398 Eigenvalues --- 0.02513 0.02903 0.03471 0.04315 0.04469 Eigenvalues --- 0.04784 0.05047 0.05185 0.05507 0.05541 Eigenvalues --- 0.05664 0.05894 0.06516 0.06843 0.07047 Eigenvalues --- 0.07563 0.08460 0.08693 0.09538 0.12393 Eigenvalues --- 0.14472 0.15203 0.15647 0.15729 0.15912 Eigenvalues --- 0.15973 0.15980 0.15991 0.16001 0.16006 Eigenvalues --- 0.16011 0.16024 0.16094 0.17150 0.17637 Eigenvalues --- 0.18848 0.19683 0.20598 0.21981 0.22094 Eigenvalues --- 0.22792 0.22879 0.22971 0.23794 0.24288 Eigenvalues --- 0.24345 0.24522 0.24779 0.24846 0.24972 Eigenvalues --- 0.25193 0.25645 0.25892 0.26824 0.27624 Eigenvalues --- 0.28443 0.29195 0.30015 0.30428 0.31885 Eigenvalues --- 0.32133 0.33536 0.33972 0.34473 0.34552 Eigenvalues --- 0.34621 0.34738 0.34794 0.35082 0.35394 Eigenvalues --- 0.35477 0.35508 0.35538 0.35562 0.35600 Eigenvalues --- 0.35652 0.35922 0.36029 0.36093 0.36428 Eigenvalues --- 0.36881 0.39575 0.40184 0.42529 0.42912 Eigenvalues --- 0.43374 0.44009 0.44978 0.45850 0.46214 Eigenvalues --- 0.46531 0.46915 0.47126 0.47320 0.47934 Eigenvalues --- 0.48182 0.48849 0.49757 0.50567 0.52494 Eigenvalues --- 0.53158 0.53707 0.54196 0.56169 0.60181 Eigenvalues --- 0.64626 0.66907 1.29460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.58749622D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76649640D-03 Quartic linear search produced a step of -0.22667. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 -0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 -0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 -0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 0.00000 0.00000 1.90594 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88704 A30 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 0.00000 1.88949 A33 1.91664 0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 -0.00000 0.00000 0.00000 1.89426 A39 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-0.00000 -0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 0.00000 0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 -0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00147 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.349717D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962851 7.941744 6.658617 2 9 0 -2.021700 10.798217 2.891781 3 9 0 2.340149 9.548747 -0.065749 4 8 0 1.107789 8.410829 4.429566 5 7 0 1.137114 11.162273 5.060780 6 7 0 2.176236 10.890450 5.875293 7 7 0 2.718744 12.534295 4.423048 8 7 0 -0.480994 7.355504 6.489421 9 7 0 3.709308 4.232273 12.048004 10 6 0 3.097565 11.737445 5.457412 11 6 0 1.479976 12.138122 4.199615 12 6 0 -0.086322 10.389877 5.134533 13 6 0 -0.045577 9.171318 4.177169 14 6 0 -1.328642 8.303230 4.362005 15 6 0 -1.298287 7.074198 3.443615 16 6 0 -1.460447 7.856840 5.794850 17 6 0 -2.194777 7.253719 8.031982 18 6 0 -0.875196 7.013588 7.768244 19 6 0 2.936677 4.705225 11.327123 20 6 0 0.108122 6.427770 8.697547 21 6 0 -0.141872 6.379951 10.075017 22 6 0 0.780129 5.813280 10.940729 23 6 0 1.975520 5.291944 10.432130 24 6 0 2.241566 5.342697 9.059768 25 6 0 1.310154 5.908439 8.201742 26 6 0 0.055295 9.666603 2.739411 27 6 0 1.169646 9.361770 1.958928 28 6 0 1.256978 9.855256 0.666155 29 6 0 0.273904 10.652372 0.102181 30 6 0 -0.842618 10.962889 0.872022 31 6 0 -0.929586 10.468175 2.162356 32 1 0 4.074013 11.786731 5.917621 33 1 0 0.802427 12.521187 3.448671 34 1 0 0.991280 7.991015 5.300422 35 1 0 -2.195754 8.921204 4.114642 36 1 0 -2.751468 7.047928 8.934029 37 1 0 -1.055131 6.803903 10.478670 38 1 0 0.585961 5.779296 12.006701 39 1 0 3.170528 4.938122 8.674143 40 1 0 1.505551 5.945730 7.136344 41 1 0 1.963374 8.748352 2.365250 42 1 0 0.385664 11.017513 -0.911567 43 1 0 -1.644755 11.582270 0.488369 44 1 0 -0.932481 11.037367 4.898123 45 1 0 -0.174725 10.048390 6.167505 46 1 0 -0.407954 6.477755 3.652764 47 1 0 -2.183982 6.456644 3.607637 48 1 0 -1.277916 7.380564 2.395345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820193 0.000000 3 F 8.713286 5.416076 0.000000 4 O 4.664635 4.225885 4.798065 0.000000 5 N 5.452944 3.849052 5.507456 2.823072 0.000000 6 N 5.976510 5.150972 6.092866 3.062715 1.347996 7 N 7.640014 5.275467 5.404270 4.426984 2.188767 8 N 2.555762 5.212396 7.465884 2.807302 4.376161 9 N 9.344698 12.640906 13.299718 9.070216 10.171646 10 C 7.251129 5.802714 5.989106 4.010243 2.081228 11 C 6.587487 3.970832 5.063407 3.752880 1.345897 12 C 4.073156 2.990379 5.799845 2.416508 1.448734 13 C 4.022427 2.864278 4.882264 1.404386 2.478595 14 C 2.841784 2.977726 5.883566 2.439741 3.839579 15 C 3.722855 3.833558 5.628254 2.923677 5.025810 16 C 1.735084 4.170673 7.187051 2.960868 4.267560 17 C 1.717396 6.246207 9.560646 5.022275 5.933493 18 C 2.539891 6.278358 8.839509 4.126898 5.347087 19 C 8.189898 11.526711 12.394075 8.040685 9.175999 20 C 3.985000 7.572574 9.566494 4.811187 6.058087 21 C 4.697755 8.640238 10.910400 6.128396 7.046204 22 C 6.072623 9.873471 11.727317 7.017825 7.956945 23 C 6.756356 10.156460 11.333966 6.819910 8.000943 24 C 6.293372 9.272659 10.048663 5.669008 7.146971 25 C 4.977362 7.950275 9.091982 4.531249 6.123591 26 C 5.238751 2.370164 3.619858 2.354004 2.965825 27 C 6.417248 3.621917 2.346136 2.648050 3.586692 28 C 7.574832 4.073366 1.342717 4.033843 4.586436 29 C 7.798136 3.615651 2.348522 4.944304 5.058936 30 C 6.863482 2.344521 3.606829 4.793039 4.637326 31 C 5.543769 1.354142 4.062138 3.677473 3.626828 32 H 8.052978 6.876815 6.619334 4.733868 3.122419 33 H 6.741837 3.354764 4.852951 4.236796 2.134843 34 H 4.181181 4.770743 5.748197 0.973760 3.183642 35 H 2.831888 2.246967 6.200314 3.357538 4.126206 36 H 2.453791 7.148846 10.638358 6.086177 6.859370 37 H 4.418923 8.628423 11.412575 6.622091 7.290738 38 H 6.772905 10.727126 12.768320 8.038050 8.804887 39 H 7.120564 9.733225 9.916305 5.859268 7.478718 40 H 4.917206 7.348773 8.096199 3.682605 5.626370 41 H 6.584171 4.512205 2.586957 2.259944 3.711550 42 H 8.830661 4.506544 2.587023 5.986983 6.021176 43 H 7.284419 2.556015 4.507961 5.759129 5.368625 44 H 4.099344 2.295431 6.129121 3.358712 2.079731 45 H 3.528851 3.834570 6.740007 2.710513 2.046093 46 H 4.207839 4.674363 5.550712 2.576369 5.129762 47 H 3.481471 4.403185 6.597168 3.915376 5.940055 48 H 4.618378 3.532707 4.883481 3.300165 5.219027 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464737 6.428694 0.000000 9 N 9.207822 11.315685 7.629616 0.000000 10 C 1.319421 1.359553 5.750873 10.006884 0.000000 11 C 2.202126 1.319630 5.653499 11.360879 2.087867 12 C 2.432790 3.601824 3.346477 10.005947 3.472366 13 C 3.282605 4.360223 2.972083 10.022144 4.254806 14 C 4.611715 5.855507 2.478425 10.051279 5.708332 15 C 5.705186 6.848977 3.166076 10.353166 6.717497 16 C 4.736531 6.420752 1.301190 8.886269 5.995701 17 C 6.081355 8.065456 2.308009 7.753437 7.398723 18 C 5.284370 7.388163 1.381191 6.860739 6.590721 19 C 8.279960 10.440694 6.489053 1.157718 9.161414 20 C 5.670779 7.897869 2.466489 5.386493 6.901297 21 C 6.584521 8.831978 3.731381 4.830817 7.779394 22 C 7.306533 9.560881 4.876785 3.507952 8.398394 23 C 7.221380 9.439974 5.083079 2.596146 8.218959 24 C 6.397087 8.570062 4.250930 3.509539 7.389351 25 C 5.566229 7.756586 2.869538 4.833136 6.686067 26 C 3.978687 4.260546 4.437495 11.381285 4.575076 27 C 4.322962 4.305404 5.222556 11.599615 4.647590 28 C 5.389971 4.840275 6.571129 12.929746 5.466859 29 C 6.083121 5.309309 7.227451 13.990080 6.150523 30 C 5.843924 5.269004 6.685744 13.817518 6.095144 31 C 4.859048 4.763391 5.349154 12.575048 5.355967 32 H 2.099207 2.151593 6.380503 9.735730 1.080589 33 H 3.230348 2.149850 6.130058 12.292460 3.149119 34 H 3.184545 4.939161 1.996293 8.188142 4.300793 35 H 5.108045 6.107523 3.321355 10.945048 6.144385 36 H 6.957235 8.965065 3.350487 7.704959 8.263754 37 H 6.952171 9.151507 4.067924 5.637018 8.172989 38 H 8.139228 10.377407 5.836369 3.485726 9.203308 39 H 6.652247 8.716522 4.893910 3.488759 7.522199 40 H 5.146876 7.227932 2.520384 5.649502 6.236769 41 H 4.117560 4.374755 4.992369 10.825847 4.447756 42 H 7.020239 6.016810 8.302772 15.001219 6.959641 43 H 6.640597 5.952157 7.431858 14.707603 6.870594 44 H 3.261988 3.974662 4.036358 10.907626 4.128460 45 H 2.514254 4.194642 2.729298 9.137461 3.750336 46 H 5.575801 6.859392 2.970253 9.616345 6.573413 47 H 6.619094 7.851080 3.465949 10.531785 7.694366 48 H 6.029967 6.829774 4.170992 11.311850 6.892278 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336127 1.550191 0.000000 14 C 4.756164 2.548382 1.560127 0.000000 15 C 5.825256 3.914306 2.550548 1.534563 0.000000 16 C 5.433252 2.956436 2.519246 1.506546 2.483371 17 C 7.214446 4.761962 4.812050 3.914128 4.678572 18 C 6.674039 4.354088 4.270818 3.670320 4.345699 19 C 10.400543 8.933195 8.942129 8.924766 9.257249 20 C 7.397398 5.332089 5.290037 4.937465 5.477194 21 C 8.384943 6.363252 6.525765 6.143771 6.767183 22 C 9.270169 7.443648 7.596312 7.343458 7.881399 23 C 9.271459 7.635748 7.632752 7.538683 7.920453 24 C 8.389214 6.804452 6.612801 6.601524 6.860746 25 C 7.406403 5.607246 5.355518 5.238497 5.550021 26 C 3.204734 2.505951 1.524018 2.531181 3.008097 27 C 3.581216 3.566361 2.536461 3.624463 3.678039 28 C 4.212665 4.696454 3.806789 4.770065 4.688064 29 C 4.522280 5.052052 4.347541 5.121789 5.142013 30 C 4.224748 4.366844 3.843046 4.414747 4.684297 31 C 3.570033 3.090479 2.553974 3.112023 3.646456 32 H 3.131142 4.457894 5.180790 6.613879 7.562426 33 H 1.081540 2.859106 3.531493 4.813189 5.838040 34 H 4.318460 2.635012 1.931291 2.521932 3.087135 35 H 4.885363 2.765300 2.165578 1.093144 2.160360 36 H 8.138173 5.719073 5.870123 4.950113 5.679531 37 H 8.620161 6.508272 6.806817 6.303680 7.044444 38 H 10.108636 8.302777 8.556063 8.275102 8.863047 39 H 8.644036 7.270320 6.963193 7.082444 7.203579 40 H 6.853521 5.127549 4.644043 4.613829 4.771918 41 H 3.884470 3.816384 2.738218 3.875891 3.821530 42 H 5.345789 6.096886 5.430436 6.173875 6.111712 43 H 4.883263 5.043546 4.687996 5.084986 5.401502 44 H 2.742175 1.091383 2.188267 2.814226 4.237466 45 H 3.313247 1.091540 2.178846 2.763500 4.186620 46 H 5.991918 4.195687 2.767960 2.164036 1.091870 47 H 6.786325 4.711891 3.502370 2.170382 1.092123 48 H 5.787548 4.240167 2.810757 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609432 5.703029 0.000000 20 C 3.595594 2.535451 1.474348 4.228777 0.000000 21 C 4.715895 3.025207 2.502091 3.721551 1.400788 22 C 5.972972 4.402924 3.774322 2.455155 2.420963 23 C 6.315768 5.196214 4.264613 1.438428 2.790350 24 C 5.539450 4.938571 3.764853 2.455697 2.420779 25 C 4.155193 3.758076 2.486972 3.723078 1.400146 26 C 3.861143 6.236677 5.761377 10.327944 6.781756 27 C 4.888405 7.255702 6.591168 10.609848 7.425912 28 C 6.138532 8.540376 7.941090 11.958279 8.807428 29 C 6.574911 8.973682 8.563276 12.979146 9.578886 30 C 5.853503 8.176265 7.947070 12.757373 9.094507 31 C 4.505097 6.810723 6.585067 11.495762 7.753092 32 H 6.788915 8.019754 7.120560 8.983539 7.223209 33 H 5.690456 7.598434 7.197692 11.301075 8.072329 34 H 2.504681 4.260984 3.244879 7.134571 3.842416 35 H 2.120530 4.257472 4.328011 9.804908 5.703340 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817793 2.736313 2.724473 4.588993 2.160332 38 H 6.862293 5.069991 4.650051 2.672326 3.405782 39 H 6.185077 5.878848 4.636389 2.673430 3.405573 40 H 3.774797 4.025597 2.684693 4.598869 2.150006 41 H 4.927424 7.185820 6.345016 9.879745 6.994644 42 H 7.640288 10.040513 9.641592 14.004934 10.652598 43 H 6.486257 8.714641 8.629116 13.629448 9.850484 44 H 3.346433 5.072520 4.942840 9.818271 6.063568 45 H 2.568042 3.920086 3.501864 8.053067 4.426060 46 H 2.756474 4.792954 4.176434 8.557114 5.071357 47 H 2.695915 4.495585 4.397017 9.427571 5.582272 48 H 3.437556 5.712128 5.400453 10.232150 6.522781 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040651 9.090385 9.055541 7.963847 6.748001 27 C 8.745412 9.665209 9.434409 8.229452 7.135682 28 C 10.127251 11.051327 10.803443 9.580466 8.506777 29 C 10.857435 11.880539 11.761697 10.597297 9.443601 30 C 10.304828 11.425002 11.467222 10.398939 9.160060 31 C 8.941156 10.082213 10.179497 9.159750 7.891883 32 H 8.018161 8.471329 8.183320 7.399765 6.885524 33 H 9.083773 10.056215 10.119624 9.224221 8.159528 34 H 5.164912 6.049809 5.881168 4.765447 3.585591 35 H 6.797240 8.069111 8.395339 7.546509 6.170295 36 H 2.925412 4.245395 5.260437 5.277691 4.281525 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335580 9.140764 8.776187 7.516146 6.523530 42 H 11.936930 12.950543 12.805828 11.622195 10.488552 43 H 11.010295 12.182493 12.310685 11.291795 10.020976 44 H 7.008339 8.169284 8.490676 7.734541 6.499939 45 H 5.359774 6.452254 6.740501 6.028864 4.845842 46 H 6.428506 7.414007 7.283330 6.127316 4.895836 47 H 6.782558 7.935624 8.076614 7.109999 5.797872 48 H 7.827463 8.928355 8.918357 7.807316 6.525297 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476042 6.264518 7.038958 7.092958 33 H 3.034783 3.512278 3.880232 3.869211 3.431266 34 H 3.200381 3.616126 5.002241 5.883805 5.639676 35 H 2.741186 4.020836 4.968488 5.019561 4.063747 36 H 7.287569 8.329528 9.607626 10.007319 9.163329 37 H 8.326117 9.169423 10.532903 11.146684 10.470435 38 H 10.063569 10.683284 12.069453 12.867083 12.364932 39 H 8.202698 8.286514 9.589982 10.701477 10.643132 40 H 5.939795 6.211908 7.563698 8.552712 8.362268 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983144 4.909244 4.960307 4.027793 45 H 3.456949 4.471119 5.687875 6.111809 5.415213 46 H 3.349263 3.698033 4.806178 5.522590 5.295082 47 H 4.008991 4.733373 5.660661 5.994460 5.439585 48 H 2.668671 3.179024 3.942066 4.286196 3.917020 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978143 4.163942 0.000000 34 H 4.435483 4.928655 4.897663 0.000000 35 H 2.794230 7.125445 4.732069 3.525410 0.000000 36 H 7.802109 8.839806 8.525015 5.301007 5.200431 37 H 9.088659 8.481737 9.249797 5.693091 6.803296 38 H 11.008796 9.237569 10.896780 7.073200 8.938351 39 H 9.476064 7.437617 9.508750 5.044925 8.090178 40 H 7.150032 6.496120 7.571655 2.796118 5.628836 41 H 3.371672 5.128926 4.093395 3.183357 4.515374 42 H 3.388311 7.799578 4.631026 6.936517 6.026691 43 H 2.134222 7.888149 3.953941 6.557564 4.531525 44 H 2.794354 5.163904 2.704171 3.625323 2.586087 45 H 4.097225 4.597396 3.802842 2.518769 3.093437 46 H 4.291488 7.307725 6.166827 2.638672 3.062680 47 H 4.444629 8.538639 6.761848 3.911791 2.516197 48 H 3.115920 7.775852 5.644761 3.736492 2.484347 36 37 38 39 40 36 H 0.000000 37 H 2.307168 0.000000 38 H 4.710538 2.465335 0.000000 39 H 6.291968 4.959199 4.300407 0.000000 40 H 4.750656 4.297057 4.959206 2.480372 0.000000 41 H 8.262569 8.872420 10.181853 7.468414 5.552264 42 H 11.069551 12.229795 13.941330 11.687613 9.578414 43 H 9.649572 11.089930 13.089024 11.590451 9.267717 44 H 5.959268 7.005695 8.971335 8.264006 6.072759 45 H 4.826596 5.466987 7.273239 6.602181 4.538039 46 H 5.805938 6.864270 8.441799 6.355333 4.009973 47 H 5.389074 6.971800 8.869930 7.526366 5.130835 48 H 6.710916 8.106930 9.920497 8.073257 5.681858 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476719 5.957382 4.500021 0.000000 45 H 4.551781 7.167042 6.063527 1.778651 0.000000 46 H 3.526543 6.486321 6.131814 4.755640 4.373529 47 H 4.898573 6.915765 6.024336 4.920837 4.846718 48 H 3.518197 5.189466 4.628764 4.444709 4.750107 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363034 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460096071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000058 0.000004 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1359 734. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 -0.000003959 -0.000001898 2 9 -0.000001102 -0.000001533 -0.000000432 3 9 0.000001582 0.000003790 0.000001299 4 8 0.000000563 0.000001057 0.000000181 5 7 -0.000002416 0.000000936 0.000001090 6 7 -0.000002443 0.000001558 0.000001773 7 7 -0.000003700 0.000002556 0.000002255 8 7 0.000000645 -0.000001018 -0.000000764 9 7 0.000001267 0.000001221 0.000000277 10 6 -0.000003232 0.000002912 0.000002457 11 6 -0.000002928 0.000001874 0.000001634 12 6 -0.000001915 -0.000000251 0.000000424 13 6 0.000000087 -0.000000191 -0.000000059 14 6 0.000000571 -0.000001336 -0.000000843 15 6 0.000002196 -0.000001041 -0.000001357 16 6 0.000000485 -0.000001771 -0.000001227 17 6 0.000000195 -0.000003266 -0.000001600 18 6 0.000000389 -0.000002058 -0.000000735 19 6 0.000001114 0.000000676 0.000000098 20 6 0.000000576 -0.000001242 -0.000000888 21 6 -0.000000077 -0.000001968 -0.000000902 22 6 -0.000000038 -0.000001190 -0.000000525 23 6 0.000000856 0.000000074 -0.000000319 24 6 0.000001515 0.000000713 -0.000000359 25 6 0.000001298 0.000000169 -0.000000349 26 6 0.000000214 0.000000519 0.000000269 27 6 0.000000702 0.000002002 0.000000769 28 6 0.000001050 0.000002433 0.000000813 29 6 0.000000346 0.000001644 0.000000681 30 6 -0.000000335 0.000000319 0.000000226 31 6 -0.000000305 -0.000000250 0.000000035 32 1 -0.000003494 0.000003573 0.000002824 33 1 -0.000003037 0.000001056 0.000001593 34 1 0.000000729 0.000000802 0.000000207 35 1 0.000000404 -0.000001990 -0.000000935 36 1 -0.000000167 -0.000004178 -0.000001907 37 1 -0.000000622 -0.000002984 -0.000001193 38 1 -0.000000337 -0.000001812 -0.000000733 39 1 0.000002083 0.000001759 0.000000172 40 1 0.000001796 0.000000585 -0.000000268 41 1 0.000001256 0.000002614 0.000000855 42 1 0.000000514 0.000002100 0.000000802 43 1 -0.000000710 -0.000000390 0.000000031 44 1 -0.000002192 -0.000001099 0.000000255 45 1 -0.000001843 -0.000000715 0.000000236 46 1 0.000002917 -0.000000166 -0.000001003 47 1 0.000002982 -0.000001902 -0.000001846 48 1 0.000002565 -0.000000634 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004178 RMS 0.000001584 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 0.000000078 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 38 73 77 78 96 105 108 110 112 125 DE= 1.46D-11 DEPred=-2.35D-12 R=-6.19D+00 Trust test=-6.19D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00156 0.00234 0.00315 0.00360 0.00455 Eigenvalues --- 0.00712 0.00885 0.00994 0.01415 0.01605 Eigenvalues --- 0.01701 0.01831 0.01891 0.02040 0.02106 Eigenvalues --- 0.02150 0.02152 0.02181 0.02197 0.02205 Eigenvalues --- 0.02211 0.02216 0.02232 0.02237 0.02250 Eigenvalues --- 0.02264 0.02278 0.02302 0.02360 0.02400 Eigenvalues --- 0.02513 0.02881 0.03434 0.04224 0.04506 Eigenvalues --- 0.04665 0.05081 0.05187 0.05478 0.05545 Eigenvalues --- 0.05662 0.05890 0.06363 0.06874 0.07164 Eigenvalues --- 0.07422 0.08474 0.08877 0.09568 0.12394 Eigenvalues --- 0.14239 0.15136 0.15643 0.15756 0.15915 Eigenvalues --- 0.15967 0.15970 0.15996 0.16005 0.16009 Eigenvalues --- 0.16012 0.16027 0.16096 0.17306 0.17569 Eigenvalues --- 0.18898 0.19832 0.20167 0.21950 0.21987 Eigenvalues --- 0.22598 0.22854 0.22976 0.23738 0.24282 Eigenvalues --- 0.24335 0.24521 0.24773 0.24886 0.24981 Eigenvalues --- 0.25148 0.25451 0.25879 0.26568 0.27167 Eigenvalues --- 0.28587 0.29198 0.30037 0.30455 0.31444 Eigenvalues --- 0.32705 0.33679 0.34162 0.34269 0.34563 Eigenvalues --- 0.34633 0.34760 0.34864 0.35114 0.35390 Eigenvalues --- 0.35465 0.35497 0.35537 0.35565 0.35604 Eigenvalues --- 0.35678 0.35917 0.36024 0.36229 0.36582 Eigenvalues --- 0.38240 0.39263 0.40525 0.42510 0.42556 Eigenvalues --- 0.43206 0.43589 0.45015 0.45842 0.46259 Eigenvalues --- 0.46534 0.46921 0.47014 0.47277 0.47937 Eigenvalues --- 0.48233 0.49109 0.49341 0.49759 0.52251 Eigenvalues --- 0.53257 0.53960 0.54146 0.56053 0.60092 Eigenvalues --- 0.64604 0.67082 1.29193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-9.28888827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56019543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90594 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88704 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98768 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 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2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05505 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 0.00000 0.00000 -0.00000 -0.00000 3.12135 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.21178 -0.00000 0.00000 -0.00002 -0.00002 1.21177 D6 -0.90987 0.00000 0.00000 -0.00002 -0.00002 -0.90989 D7 -3.00709 -0.00000 0.00000 -0.00002 -0.00002 -3.00711 D8 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 0.00000 0.00000 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0.00000 0.02513 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.177796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962873 7.941674 6.658595 2 9 0 -2.021698 10.798221 2.891779 3 9 0 2.340159 9.548754 -0.065739 4 8 0 1.107779 8.410813 4.429561 5 7 0 1.137121 11.162256 5.060790 6 7 0 2.176241 10.890420 5.875302 7 7 0 2.718759 12.534274 4.423071 8 7 0 -0.480996 7.355512 6.489419 9 7 0 3.709333 4.232331 12.048009 10 6 0 3.097575 11.737414 5.457429 11 6 0 1.479989 12.138110 4.199634 12 6 0 -0.086320 10.389868 5.134537 13 6 0 -0.045582 9.171311 4.177169 14 6 0 -1.328655 8.303234 4.362003 15 6 0 -1.298322 7.074214 3.443595 16 6 0 -1.460457 7.856827 5.794843 17 6 0 -2.194791 7.253661 8.031963 18 6 0 -0.875201 7.013572 7.768235 19 6 0 2.936696 4.705271 11.327127 20 6 0 0.108124 6.427773 8.697542 21 6 0 -0.141860 6.379982 10.075015 22 6 0 0.780148 5.813326 10.940731 23 6 0 1.975533 5.291976 10.432131 24 6 0 2.241569 5.342701 9.059765 25 6 0 1.310151 5.908430 8.201736 26 6 0 0.055294 9.666601 2.739412 27 6 0 1.169648 9.361770 1.958932 28 6 0 1.256986 9.855261 0.666162 29 6 0 0.273915 10.652382 0.102188 30 6 0 -0.842609 10.962897 0.872025 31 6 0 -0.929582 10.468178 2.162357 32 1 0 4.074023 11.786690 5.917640 33 1 0 0.802442 12.521186 3.448694 34 1 0 0.991274 7.991009 5.300423 35 1 0 -2.195761 8.921222 4.114654 36 1 0 -2.751485 7.047844 8.934003 37 1 0 -1.055113 6.803947 10.478667 38 1 0 0.585989 5.779365 12.006705 39 1 0 3.170526 4.938116 8.674141 40 1 0 1.505539 5.945700 7.136336 41 1 0 1.963373 8.748349 2.365255 42 1 0 0.385680 11.017527 -0.911558 43 1 0 -1.644743 11.582281 0.488373 44 1 0 -0.932474 11.037364 4.898126 45 1 0 -0.174730 10.048378 6.167507 46 1 0 -0.407988 6.477764 3.652722 47 1 0 -2.184016 6.456661 3.607625 48 1 0 -1.277968 7.380593 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820225 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664642 4.225886 4.798062 0.000000 5 N 5.452987 3.849061 5.507449 2.823075 0.000000 6 N 5.976549 5.150980 6.092857 3.062716 1.347996 7 N 7.640058 5.275478 5.404266 4.426989 2.188767 8 N 2.555761 5.212391 7.465878 2.807291 4.376138 9 N 9.344696 12.640893 13.299695 9.070201 10.171596 10 C 7.251170 5.802723 5.989099 4.010246 2.081228 11 C 6.587532 3.970843 5.063404 3.752886 1.345897 12 C 4.073200 2.990384 5.799840 2.416510 1.448734 13 C 4.022445 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883571 2.439743 3.839578 15 C 3.722827 3.833537 5.628261 2.923687 5.025812 16 C 1.735085 4.170680 7.187052 2.960866 4.267564 17 C 1.717396 6.246227 9.560649 5.022277 5.933516 18 C 2.539891 6.278363 8.839505 4.126892 5.347081 19 C 8.189897 11.526699 12.394054 8.040671 9.175952 20 C 3.985000 7.572571 9.566483 4.811176 6.058063 21 C 4.697757 8.640226 10.910381 6.128378 7.046161 22 C 6.072624 9.873456 11.727295 7.017807 7.956896 23 C 6.756354 10.156450 11.333948 6.819896 8.000901 24 C 6.293368 9.272658 10.048653 5.669001 7.146945 25 C 4.977359 7.950278 9.091976 4.531245 6.123575 26 C 5.238768 2.370164 3.619858 2.354003 2.965827 27 C 6.417260 3.621917 2.346136 2.648047 3.586688 28 C 7.574845 4.073367 1.342717 4.033841 4.586433 29 C 7.798154 3.615651 2.348522 4.944302 5.058936 30 C 6.863505 2.344520 3.606829 4.793038 4.637330 31 C 5.543794 1.354143 4.062138 3.677473 3.626834 32 H 8.053015 6.876825 6.619325 4.733870 3.122419 33 H 6.741883 3.354777 4.852954 4.236803 2.134843 34 H 4.181189 4.770745 5.748196 0.973760 3.183630 35 H 2.831891 2.246963 6.200327 3.357538 4.126198 36 H 2.453792 7.148873 10.638362 6.086180 6.859404 37 H 4.418927 8.628405 11.412551 6.622069 7.290688 38 H 6.772908 10.727107 12.768293 8.038028 8.804828 39 H 7.120559 9.733228 9.916299 5.859267 7.478700 40 H 4.917200 7.348784 8.096202 3.682612 5.626374 41 H 6.584177 4.512205 2.586957 2.259941 3.711543 42 H 8.830679 4.506544 2.587024 5.986981 6.021176 43 H 7.284444 2.556014 4.507962 5.759128 5.368630 44 H 4.099399 2.295436 6.129114 3.358713 2.079730 45 H 3.528896 3.834572 6.740004 2.710518 2.046094 46 H 4.207819 4.674338 5.550697 2.576374 5.129764 47 H 3.481422 4.403172 6.597181 3.915380 5.940056 48 H 4.618350 3.532673 4.883505 3.300188 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464709 6.428671 0.000000 9 N 9.207760 11.315617 7.629616 0.000000 10 C 1.319421 1.359553 5.750847 10.006811 0.000000 11 C 2.202126 1.319630 5.653479 11.360824 2.087868 12 C 2.432790 3.601823 3.346460 10.005916 3.472366 13 C 3.282605 4.360227 2.972072 10.022128 4.254808 14 C 4.611713 5.855509 2.478428 10.051282 5.708332 15 C 5.705192 6.848983 3.166101 10.353204 6.717505 16 C 4.736531 6.420757 1.301190 8.886269 5.995703 17 C 6.081375 8.065479 2.308010 7.753435 7.398743 18 C 5.284359 7.388154 1.381191 6.860738 6.590710 19 C 8.279901 10.440630 6.489053 1.157718 9.161346 20 C 5.670747 7.897840 2.466489 5.386493 6.901263 21 C 6.584469 8.831926 3.731376 4.830817 7.779338 22 C 7.306472 9.560818 4.876781 3.507953 8.398326 23 C 7.221326 9.439919 5.083078 2.596146 8.218899 24 C 6.397051 8.570027 4.250934 3.509538 7.389311 25 C 5.566205 7.756565 2.869544 4.833135 6.686042 26 C 3.978687 4.260552 4.437487 11.381268 4.575079 27 C 4.322957 4.305405 5.222548 11.599596 4.647588 28 C 5.389966 4.840275 6.571123 12.929726 5.466856 29 C 6.083120 5.309314 7.227446 13.990061 6.150525 30 C 5.843927 5.269013 6.685739 13.817501 6.095150 31 C 4.859052 4.763400 5.349149 12.575033 5.355974 32 H 2.099207 2.151594 6.380476 9.735644 1.080589 33 H 3.230348 2.149850 6.130042 12.292411 3.149119 34 H 3.184528 4.939150 1.996284 8.188127 4.300779 35 H 5.108035 6.107518 3.321352 10.945043 6.144378 36 H 6.957264 8.965098 3.350487 7.704954 8.263784 37 H 6.952113 9.151447 4.067914 5.637020 8.172927 38 H 8.139158 10.377331 5.836363 3.485727 9.203229 39 H 6.652220 8.716496 4.893917 3.488758 7.522168 40 H 5.146874 7.227933 2.520396 5.649502 6.236767 41 H 4.117550 4.374751 4.992361 10.825827 4.447749 42 H 7.020238 6.016814 8.302768 15.001198 6.959642 43 H 6.640602 5.952167 7.431854 14.707587 6.870602 44 H 3.261989 3.974659 4.036346 10.907598 4.128460 45 H 2.514256 4.194641 2.729278 9.137432 3.750338 46 H 5.575808 6.859395 2.970290 9.616400 6.573420 47 H 6.619095 7.851085 3.465970 10.531823 7.694370 48 H 6.029980 6.829787 4.171015 11.311895 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956443 2.519247 1.506547 2.483372 17 C 7.214471 4.761987 4.812060 3.914129 4.678566 18 C 6.674033 4.354087 4.270815 3.670322 4.345712 19 C 10.400493 8.933165 8.942113 8.924769 9.257285 20 C 7.397374 5.332074 5.290028 4.937468 5.477219 21 C 8.384899 6.363222 6.525747 6.143768 6.767206 22 C 9.270117 7.443615 7.596293 7.343457 7.881428 23 C 9.271415 7.635722 7.632738 7.538686 7.920487 24 C 8.389187 6.804438 6.612795 6.601531 6.860781 25 C 7.406388 5.607239 5.355515 5.238505 5.550053 26 C 3.204740 2.505951 1.524018 2.531182 3.008093 27 C 3.581218 3.566357 2.536461 3.624467 3.678044 28 C 4.212666 4.696451 3.806789 4.770070 4.688065 29 C 4.522285 5.052051 4.347542 5.121792 5.142006 30 C 4.224756 4.366845 3.843047 4.414747 4.684283 31 C 3.570042 3.090481 2.553975 3.112022 3.646441 32 H 3.131143 4.457894 5.180791 6.613879 7.562434 33 H 1.081539 2.859105 3.531499 4.813192 5.838042 34 H 4.318452 2.635005 1.931291 2.521941 3.087162 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138208 5.719106 5.870135 4.950114 5.679520 37 H 8.620109 6.508234 6.806793 6.303670 7.044460 38 H 10.108573 8.302737 8.556040 8.275098 8.863075 39 H 8.644018 7.270313 6.963192 7.082456 7.203618 40 H 6.853526 5.127558 4.644052 4.613843 4.771951 41 H 3.884468 3.816379 2.738217 3.875897 3.821544 42 H 5.345793 6.096885 5.430437 6.173878 6.111705 43 H 4.883273 5.043547 4.687997 5.084985 5.401484 44 H 2.742172 1.091383 2.188267 2.814224 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991918 4.195688 2.767955 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438428 2.790349 24 C 5.539452 4.938566 3.764852 2.455697 2.420779 25 C 4.155196 3.758070 2.486972 3.723077 1.400146 26 C 3.861145 6.236686 5.761375 10.327928 6.781748 27 C 4.888406 7.255706 6.591164 10.609831 7.425903 28 C 6.138535 8.540382 7.941087 11.958261 8.807419 29 C 6.574914 8.973692 8.563275 12.979129 9.578879 30 C 5.853507 8.176279 7.947071 12.757358 9.094502 31 C 4.505101 6.810738 6.585068 11.495747 7.753087 32 H 6.788915 8.019772 7.120546 8.983460 7.223171 33 H 5.690463 7.598459 7.197689 11.301030 8.072309 34 H 2.504684 4.260987 3.244875 7.134557 3.842406 35 H 2.120530 4.257472 4.328009 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736324 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878841 4.636388 2.673430 3.405574 40 H 3.774803 4.025588 2.684692 4.598869 2.150006 41 H 4.927423 7.185820 6.345010 9.879726 6.994632 42 H 7.640292 10.040522 9.641591 14.004916 10.652591 43 H 6.486263 8.714658 8.629119 13.629433 9.850480 44 H 3.346444 5.072553 4.942844 9.818245 6.063559 45 H 2.568047 3.920113 3.501862 8.053039 4.426044 46 H 2.756481 4.792957 4.176461 8.557168 5.071398 47 H 2.695909 4.495564 4.397025 9.427607 5.582293 48 H 3.437557 5.712121 5.400467 10.232192 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040634 9.090367 9.055527 7.963841 6.747999 27 C 8.745393 9.665189 9.434393 8.229444 7.135678 28 C 10.127233 11.051307 10.803427 9.580458 8.506773 29 C 10.857419 11.880520 11.761682 10.597290 9.443598 30 C 10.304813 11.424984 11.467209 10.398934 9.160059 31 C 8.941141 10.082196 10.179485 9.159746 7.891883 32 H 8.018100 8.471254 8.183251 7.399718 6.885494 33 H 9.083734 10.056168 10.119586 9.224199 8.159517 34 H 5.164894 6.049790 5.881154 4.765440 3.585588 35 H 6.797228 8.069100 8.395334 7.546511 6.170298 36 H 2.925422 4.245400 5.260433 5.277680 4.281514 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335560 9.140742 8.776169 7.516135 6.523523 42 H 11.936914 12.950524 12.805813 11.622188 10.488549 43 H 11.010281 12.182477 12.310673 11.291791 10.020976 44 H 7.008314 8.169255 8.490654 7.734531 6.499937 45 H 5.359741 6.452219 6.740475 6.028852 4.845837 46 H 6.428548 7.414055 7.283381 6.127367 4.895883 47 H 6.782582 7.935654 8.076647 7.110031 5.797898 48 H 7.827486 8.928385 8.918395 7.807358 6.525334 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544915 5.476039 6.264514 7.038960 7.092963 33 H 3.034792 3.512284 3.880238 3.869221 3.431279 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063754 36 H 7.287582 8.329534 9.607634 10.007332 9.163347 37 H 8.326094 9.169400 10.532880 11.146662 10.470415 38 H 10.063546 10.683259 12.069428 12.867059 12.364910 39 H 8.202697 8.286510 9.589978 10.701475 10.643132 40 H 5.939802 6.211914 7.563703 8.552719 8.362276 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471117 5.687874 6.111808 5.415213 46 H 3.349245 3.698019 4.806159 5.522564 5.295053 47 H 4.008992 4.733382 5.660670 5.994463 5.439581 48 H 2.668672 3.179044 3.942079 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978156 4.163943 0.000000 34 H 4.435483 4.928640 4.897659 0.000000 35 H 2.794234 7.125437 4.732068 3.525413 0.000000 36 H 7.802128 8.839834 8.525051 5.301010 5.200432 37 H 9.088639 8.481670 9.249749 5.693068 6.803278 38 H 11.008774 9.237481 10.896723 7.073178 8.938337 39 H 9.476065 7.437578 9.508736 5.044925 8.090185 40 H 7.150042 6.496114 7.571662 2.796129 5.628847 41 H 3.371672 5.128918 4.093397 3.183355 4.515383 42 H 3.388311 7.799579 4.631034 6.936517 6.026702 43 H 2.134222 7.888156 3.953955 6.557564 4.531531 44 H 2.794354 5.163904 2.704166 3.625318 2.586074 45 H 4.097226 4.597398 3.802840 2.518764 3.093420 46 H 4.291463 7.307733 6.166824 2.638705 3.062679 47 H 4.444623 8.538643 6.761853 3.911810 2.516203 48 H 3.115899 7.775871 5.644765 3.736527 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307195 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291954 4.959200 4.300409 0.000000 40 H 4.750640 4.297057 4.959207 2.480373 0.000000 41 H 8.262569 8.872396 10.181827 7.468409 5.552267 42 H 11.069564 12.229773 13.941305 11.687610 9.578420 43 H 9.649594 11.089910 13.089003 11.590451 9.267726 44 H 5.959310 7.005662 8.971298 8.264002 6.072771 45 H 4.826631 5.466946 7.273198 6.602176 4.538051 46 H 5.805936 6.864305 8.441847 6.355385 4.010018 47 H 5.389046 6.971818 8.869961 7.526399 5.130858 48 H 6.710903 8.106943 9.920525 8.073306 5.681899 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551778 7.167041 6.063527 1.778650 0.000000 46 H 3.526539 6.486294 6.131783 4.755636 4.373538 47 H 4.898587 6.915768 6.024328 4.920833 4.846716 48 H 3.518231 5.189462 4.628735 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459880807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000082 -0.000011 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3498 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000017 -0.000003517 -0.000001691 2 9 -0.000000990 -0.000001573 -0.000000428 3 9 0.000001631 0.000003765 0.000001219 4 8 0.000000610 0.000001137 0.000000263 5 7 -0.000002283 0.000000955 0.000001138 6 7 -0.000002610 0.000001700 0.000001671 7 7 -0.000003479 0.000002787 0.000002303 8 7 0.000000501 -0.000001167 -0.000000898 9 7 0.000001001 0.000001341 0.000000109 10 6 -0.000003402 0.000002727 0.000002345 11 6 -0.000002935 0.000001565 0.000001833 12 6 -0.000001868 -0.000000595 0.000000407 13 6 -0.000000086 0.000000294 -0.000000017 14 6 0.000000693 -0.000001578 -0.000000882 15 6 0.000002522 -0.000000950 -0.000001209 16 6 0.000000716 -0.000001944 -0.000000940 17 6 -0.000000049 -0.000003278 -0.000001642 18 6 0.000000459 -0.000001974 -0.000001133 19 6 0.000001415 0.000000535 0.000000263 20 6 0.000000667 -0.000001286 -0.000000688 21 6 -0.000000023 -0.000002017 -0.000000962 22 6 0.000000149 -0.000001338 -0.000000760 23 6 0.000000702 0.000000150 -0.000000413 24 6 0.000001536 0.000000737 0.000000061 25 6 0.000001256 0.000000208 -0.000000386 26 6 0.000000129 0.000000553 0.000000310 27 6 0.000000913 0.000001980 0.000000545 28 6 0.000000821 0.000002452 0.000001094 29 6 0.000000446 0.000001640 0.000000585 30 6 -0.000000261 0.000000274 0.000000195 31 6 -0.000000515 -0.000000123 0.000000184 32 1 -0.000003480 0.000003630 0.000002783 33 1 -0.000003030 0.000001059 0.000001476 34 1 0.000000616 0.000000675 0.000000222 35 1 0.000000189 -0.000002050 -0.000001058 36 1 -0.000000150 -0.000004161 -0.000001947 37 1 -0.000000658 -0.000003029 -0.000001224 38 1 -0.000000332 -0.000001891 -0.000000753 39 1 0.000002068 0.000001831 0.000000215 40 1 0.000001784 0.000000673 -0.000000279 41 1 0.000001249 0.000002634 0.000000826 42 1 0.000000494 0.000002082 0.000000828 43 1 -0.000000709 -0.000000404 0.000000025 44 1 -0.000002253 -0.000001055 0.000000155 45 1 -0.000001780 -0.000000699 0.000000240 46 1 0.000002828 -0.000000154 -0.000001028 47 1 0.000002886 -0.000001960 -0.000001861 48 1 0.000002596 -0.000000639 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004161 RMS 0.000001584 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 0.000000063 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 38 73 77 96 105 108 110 112 126 DE= -1.86D-11 DEPred=-3.18D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00133 0.00204 0.00339 0.00405 0.00438 Eigenvalues --- 0.00685 0.00899 0.00983 0.01439 0.01596 Eigenvalues --- 0.01705 0.01829 0.01893 0.02036 0.02106 Eigenvalues --- 0.02150 0.02153 0.02180 0.02200 0.02204 Eigenvalues --- 0.02211 0.02217 0.02232 0.02236 0.02246 Eigenvalues --- 0.02265 0.02279 0.02308 0.02364 0.02403 Eigenvalues --- 0.02512 0.02873 0.03389 0.04261 0.04525 Eigenvalues --- 0.04668 0.05058 0.05137 0.05385 0.05544 Eigenvalues --- 0.05662 0.05880 0.06252 0.06892 0.07282 Eigenvalues --- 0.07393 0.08505 0.08741 0.09514 0.12369 Eigenvalues --- 0.14444 0.15061 0.15645 0.15706 0.15912 Eigenvalues --- 0.15962 0.15967 0.15995 0.16002 0.16008 Eigenvalues --- 0.16009 0.16025 0.16104 0.17217 0.17514 Eigenvalues --- 0.18873 0.19815 0.20023 0.21823 0.21981 Eigenvalues --- 0.22534 0.22688 0.22867 0.23643 0.24165 Eigenvalues --- 0.24306 0.24469 0.24566 0.24834 0.24941 Eigenvalues --- 0.25038 0.25291 0.25881 0.26428 0.27191 Eigenvalues --- 0.28322 0.29051 0.30046 0.30447 0.31316 Eigenvalues --- 0.32278 0.33518 0.34284 0.34331 0.34562 Eigenvalues --- 0.34636 0.34760 0.34967 0.35184 0.35397 Eigenvalues --- 0.35472 0.35496 0.35524 0.35563 0.35607 Eigenvalues --- 0.35683 0.35966 0.36100 0.36197 0.36625 Eigenvalues --- 0.37596 0.38691 0.39642 0.42477 0.42554 Eigenvalues --- 0.43093 0.43444 0.45169 0.45826 0.46113 Eigenvalues --- 0.46318 0.46906 0.46998 0.47210 0.47877 Eigenvalues --- 0.48201 0.48895 0.49510 0.49853 0.51971 Eigenvalues --- 0.53187 0.53760 0.54142 0.55980 0.60155 Eigenvalues --- 0.64795 0.67248 1.29384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-8.85464015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47805 0.52195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.187222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941714 6.658611 2 9 0 -2.021700 10.798213 2.891773 3 9 0 2.340163 9.548748 -0.065738 4 8 0 1.107783 8.410821 4.429566 5 7 0 1.137117 11.162268 5.060781 6 7 0 2.176236 10.890443 5.875297 7 7 0 2.718750 12.534289 4.423056 8 7 0 -0.480995 7.355511 6.489423 9 7 0 3.709321 4.232287 12.048001 10 6 0 3.097567 11.737438 5.457421 11 6 0 1.479982 12.138117 4.199618 12 6 0 -0.086322 10.389876 5.134532 13 6 0 -0.045580 9.171314 4.177170 14 6 0 -1.328651 8.303236 4.362008 15 6 0 -1.298314 7.074210 3.443607 16 6 0 -1.460452 7.856837 5.794851 17 6 0 -2.194782 7.253696 8.031978 18 6 0 -0.875197 7.013584 7.768243 19 6 0 2.936688 4.705237 11.327120 20 6 0 0.108125 6.427773 8.697546 21 6 0 -0.141868 6.379955 10.075016 22 6 0 0.780136 5.813288 10.940729 23 6 0 1.975527 5.291954 10.432128 24 6 0 2.241573 5.342706 9.059765 25 6 0 1.310158 5.908445 8.201740 26 6 0 0.055296 9.666599 2.739411 27 6 0 1.169651 9.361768 1.958933 28 6 0 1.256988 9.855254 0.666161 29 6 0 0.273915 10.652370 0.102183 30 6 0 -0.842611 10.962885 0.872018 31 6 0 -0.929583 10.468171 2.162352 32 1 0 4.074013 11.786723 5.917633 33 1 0 0.802436 12.521183 3.448673 34 1 0 0.991277 7.991015 5.300427 35 1 0 -2.195758 8.921221 4.114655 36 1 0 -2.751474 7.047893 8.934022 37 1 0 -1.055127 6.803907 10.478670 38 1 0 0.585970 5.779306 12.006701 39 1 0 3.170535 4.938132 8.674140 40 1 0 1.505554 5.945735 7.136342 41 1 0 1.963378 8.748351 2.365259 42 1 0 0.385679 11.017510 -0.911565 43 1 0 -1.644746 11.582265 0.488363 44 1 0 -0.932477 11.037368 4.898119 45 1 0 -0.174729 10.048390 6.167504 46 1 0 -0.407981 6.477761 3.652740 47 1 0 -2.184010 6.456659 3.607637 48 1 0 -1.277957 7.380583 2.395339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820212 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664637 4.225886 4.798062 0.000000 5 N 5.452967 3.849059 5.507447 2.823075 0.000000 6 N 5.976529 5.150980 6.092859 3.062721 1.347996 7 N 7.640036 5.275476 5.404264 4.426991 2.188767 8 N 2.555761 5.212395 7.465880 2.807295 4.376151 9 N 9.344697 12.640905 13.299700 9.070209 10.171632 10 C 7.251149 5.802722 5.989100 4.010251 2.081227 11 C 6.587511 3.970841 5.063399 3.752885 1.345897 12 C 4.073179 2.990384 5.799839 2.416510 1.448734 13 C 4.022436 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883572 2.439743 3.839578 15 C 3.722839 3.833537 5.628264 2.923687 5.025813 16 C 1.735085 4.170678 7.187053 2.960866 4.267563 17 C 1.717396 6.246221 9.560648 5.022275 5.933506 18 C 2.539891 6.278364 8.839506 4.126893 5.347087 19 C 8.189898 11.526711 12.394058 8.040678 9.175985 20 C 3.985000 7.572576 9.566485 4.811180 6.058079 21 C 4.697756 8.640241 10.910391 6.128389 7.046195 22 C 6.072623 9.873473 11.727304 7.017818 7.956934 23 C 6.756355 10.156460 11.333951 6.819902 8.000930 24 C 6.293370 9.272658 10.048648 5.668999 7.146957 25 C 4.977361 7.950275 9.091970 4.531240 6.123579 26 C 5.238762 2.370164 3.619858 2.354003 2.965825 27 C 6.417256 3.621917 2.346136 2.648048 3.586686 28 C 7.574841 4.073366 1.342717 4.033841 4.586430 29 C 7.798149 3.615651 2.348522 4.944302 5.058933 30 C 6.863497 2.344520 3.606829 4.793038 4.637328 31 C 5.543785 1.354142 4.062138 3.677473 3.626832 32 H 8.052996 6.876824 6.619329 4.733877 3.122419 33 H 6.741862 3.354773 4.852944 4.236799 2.134843 34 H 4.181184 4.770745 5.748196 0.973760 3.183636 35 H 2.831889 2.246962 6.200327 3.357538 4.126197 36 H 2.453792 7.148863 10.638361 6.086177 6.859388 37 H 4.418926 8.628428 11.412567 6.622085 7.290731 38 H 6.772907 10.727129 12.768307 8.038043 8.804876 39 H 7.120562 9.733223 9.916288 5.859259 7.478704 40 H 4.917203 7.348771 8.096187 3.682595 5.626359 41 H 6.584175 4.512205 2.586957 2.259941 3.711542 42 H 8.830674 4.506544 2.587024 5.986981 6.021173 43 H 7.284436 2.556015 4.507962 5.759128 5.368628 44 H 4.099373 2.295436 6.129115 3.358713 2.079731 45 H 3.528874 3.834574 6.740003 2.710516 2.046093 46 H 4.207829 4.674341 5.550706 2.576376 5.129767 47 H 3.481442 4.403170 6.597184 3.915382 5.940056 48 H 4.618361 3.532675 4.883506 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464725 6.428684 0.000000 9 N 9.207804 11.315664 7.629617 0.000000 10 C 1.319421 1.359553 5.750862 10.006862 0.000000 11 C 2.202126 1.319630 5.653491 11.360863 2.087867 12 C 2.432790 3.601824 3.346470 10.005940 3.472366 13 C 3.282607 4.360227 2.972077 10.022138 4.254810 14 C 4.611715 5.855509 2.478427 10.051282 5.708334 15 C 5.705195 6.848985 3.166092 10.353189 6.717508 16 C 4.736532 6.420756 1.301190 8.886270 5.995703 17 C 6.081365 8.065468 2.308009 7.753436 7.398733 18 C 5.284366 7.388161 1.381191 6.860739 6.590717 19 C 8.279942 10.440673 6.489054 1.157718 9.161392 20 C 5.670767 7.897859 2.466489 5.386494 6.901284 21 C 6.584508 8.831966 3.731380 4.830817 7.779380 22 C 7.306517 9.560865 4.876784 3.507953 8.398375 23 C 7.221362 9.439955 5.083079 2.596146 8.218939 24 C 6.397069 8.570043 4.250931 3.509539 7.389331 25 C 5.566213 7.756571 2.869540 4.833136 6.686051 26 C 3.978689 4.260551 4.437491 11.381277 4.575081 27 C 4.322959 4.305404 5.222551 11.599603 4.647589 28 C 5.389967 4.840273 6.571125 12.929732 5.466857 29 C 6.083120 5.309311 7.227448 13.990069 6.150525 30 C 5.843927 5.269010 6.685742 13.817511 6.095149 31 C 4.859052 4.763398 5.349152 12.575043 5.355973 32 H 2.099207 2.151594 6.380492 9.735703 1.080589 33 H 3.230348 2.149850 6.130051 12.292445 3.149119 34 H 3.184539 4.939158 1.996287 8.188135 4.300789 35 H 5.108036 6.107517 3.321353 10.945046 6.144379 36 H 6.957249 8.965082 3.350487 7.704957 8.263768 37 H 6.952160 9.151497 4.067921 5.637019 8.172976 38 H 8.139212 10.377390 5.836368 3.485727 9.203289 39 H 6.652229 8.716503 4.893912 3.488759 7.522179 40 H 5.146862 7.227920 2.520387 5.649502 6.236755 41 H 4.117553 4.374751 4.992364 10.825832 4.447752 42 H 7.020238 6.016811 8.302770 15.001206 6.959641 43 H 6.640601 5.952164 7.431857 14.707598 6.870600 44 H 3.261988 3.974660 4.036354 10.907622 4.128459 45 H 2.514254 4.194641 2.729291 9.137457 3.750336 46 H 5.575814 6.859400 2.970277 9.616378 6.573427 47 H 6.619099 7.851086 3.465961 10.531805 7.694374 48 H 6.029981 6.829787 4.171007 11.311878 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956440 2.519247 1.506546 2.483372 17 C 7.214461 4.761977 4.812055 3.914128 4.678570 18 C 6.674039 4.354090 4.270817 3.670322 4.345708 19 C 10.400528 8.933188 8.942123 8.924769 9.257270 20 C 7.397390 5.332086 5.290033 4.937467 5.477210 21 C 8.384935 6.363249 6.525761 6.143772 6.767196 22 C 9.270157 7.443643 7.596307 7.343459 7.881416 23 C 9.271445 7.635742 7.632747 7.538685 7.920473 24 C 8.389199 6.804445 6.612795 6.601527 6.860768 25 C 7.406391 5.607240 5.355512 5.238500 5.550042 26 C 3.204737 2.505950 1.524018 2.531182 3.008094 27 C 3.581213 3.566357 2.536460 3.624468 3.678047 28 C 4.212661 4.696450 3.806789 4.770070 4.688068 29 C 4.522280 5.052050 4.347542 5.121792 5.142008 30 C 4.224752 4.366845 3.843046 4.414747 4.684285 31 C 3.570039 3.090481 2.553974 3.112022 3.646443 32 H 3.131142 4.457894 5.180794 6.613882 7.562439 33 H 1.081539 2.859105 3.531495 4.813189 5.838038 34 H 4.318456 2.635008 1.931291 2.521939 3.087157 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138192 5.719091 5.870129 4.950114 5.679526 37 H 8.620155 6.508269 6.806814 6.303679 7.044453 38 H 10.108624 8.302773 8.556058 8.275103 8.863062 39 H 8.644021 7.270313 6.963187 7.082449 7.203604 40 H 6.853510 5.127543 4.644038 4.613833 4.771941 41 H 3.884464 3.816379 2.738217 3.875898 3.821547 42 H 5.345788 6.096884 5.430437 6.173879 6.111708 43 H 4.883269 5.043547 4.687996 5.084985 5.401485 44 H 2.742173 1.091383 2.188267 2.814222 4.237459 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991920 4.195689 2.767957 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715895 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539450 4.938570 3.764853 2.455698 2.420779 25 C 4.155193 3.758075 2.486972 3.723078 1.400146 26 C 3.861144 6.236683 5.761376 10.327937 6.781752 27 C 4.888406 7.255705 6.591165 10.609837 7.425905 28 C 6.138535 8.540380 7.941088 11.958266 8.807421 29 C 6.574914 8.973689 8.563276 12.979136 9.578882 30 C 5.853506 8.176275 7.947072 12.757367 9.094505 31 C 4.505100 6.810733 6.585069 11.495757 7.753091 32 H 6.788916 8.019762 7.120555 8.983513 7.223194 33 H 5.690460 7.598449 7.197693 11.301061 8.072322 34 H 2.504682 4.260984 3.244875 7.134564 3.842409 35 H 2.120529 4.257471 4.328009 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817792 2.736317 2.724473 4.588994 2.160332 38 H 6.862293 5.069993 4.650051 2.672326 3.405782 39 H 6.185078 5.878846 4.636388 2.673430 3.405574 40 H 3.774798 4.025594 2.684693 4.598869 2.150006 41 H 4.927424 7.185819 6.345011 9.879730 6.994635 42 H 7.640292 10.040520 9.641592 14.004922 10.652593 43 H 6.486261 8.714653 8.629120 13.629443 9.850484 44 H 3.346440 5.072540 4.942846 9.818267 6.063569 45 H 2.568046 3.920101 3.501867 8.053064 4.426058 46 H 2.756480 4.792959 4.176453 8.557147 5.071384 47 H 2.695911 4.495573 4.397021 9.427589 5.582284 48 H 3.437557 5.712124 5.400463 10.232176 6.522797 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040647 9.090380 9.055534 7.963839 6.747995 27 C 8.745404 9.665200 9.434398 8.229441 7.135672 28 C 10.127244 11.051318 10.803431 9.580454 8.506767 29 C 10.857431 11.880532 11.761688 10.597287 9.443593 30 C 10.304827 11.424998 11.467217 10.398932 9.160054 31 C 8.941155 10.082210 10.179493 9.159745 7.891878 32 H 8.018144 8.471307 8.183296 7.399743 6.885506 33 H 9.083767 10.056205 10.119612 9.224208 8.159518 34 H 5.164904 6.049800 5.881160 4.765439 3.585583 35 H 6.797235 8.069106 8.395336 7.546508 6.170294 36 H 2.925415 4.245397 5.260436 5.277688 4.281522 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140752 8.776173 7.516131 6.523517 42 H 11.936925 12.950536 12.805818 11.622184 10.488543 43 H 11.010295 12.182492 12.310681 11.291790 10.020972 44 H 7.008339 8.169283 8.490673 7.734537 6.499937 45 H 5.359771 6.452250 6.740497 6.028860 4.845838 46 H 6.428531 7.414036 7.283361 6.127349 4.895868 47 H 6.782567 7.935636 8.076631 7.110019 5.797890 48 H 7.827477 8.928373 8.918380 7.807343 6.525322 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544918 5.476042 6.264517 7.038961 7.092963 33 H 3.034785 3.512275 3.880228 3.869211 3.431271 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968500 5.019571 4.063754 36 H 7.287577 8.329531 9.607631 10.007328 9.163341 37 H 8.326114 9.169417 10.532898 11.146681 10.470436 38 H 10.063564 10.683274 12.069444 12.867077 12.364930 39 H 8.202689 8.286501 9.589968 10.701465 10.643124 40 H 5.939788 6.211898 7.563688 8.552704 8.362262 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027792 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349250 3.698026 4.806166 5.522571 5.295059 47 H 4.008992 4.733384 5.660671 5.994464 5.439581 48 H 2.668673 3.179045 3.942081 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978148 4.163942 0.000000 34 H 4.435483 4.928651 4.897660 0.000000 35 H 2.794234 7.125438 4.732064 3.525412 0.000000 36 H 7.802121 8.839818 8.525035 5.301007 5.200430 37 H 9.088660 8.481721 9.249792 5.693083 6.803290 38 H 11.008794 9.237546 10.896770 7.073192 8.938346 39 H 9.476058 7.437594 9.508736 5.044918 8.090179 40 H 7.150028 6.496105 7.571645 2.796112 5.628838 41 H 3.371672 5.128923 4.093389 3.183355 4.515383 42 H 3.388311 7.799580 4.631025 6.936516 6.026702 43 H 2.134222 7.888155 3.953948 6.557564 4.531530 44 H 2.794354 5.163903 2.704168 3.625320 2.586073 45 H 4.097226 4.597396 3.802841 2.518766 3.093422 46 H 4.291467 7.307742 6.166822 2.638699 3.062679 47 H 4.444622 8.538649 6.761848 3.911807 2.516202 48 H 3.115902 7.775873 5.644759 3.736520 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307176 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291964 4.959199 4.300408 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262568 8.872411 10.181841 7.468399 5.552252 42 H 11.069560 12.229793 13.941323 11.687600 9.578405 43 H 9.649587 11.089932 13.089024 11.590443 9.267712 44 H 5.959292 7.005697 8.971334 8.264001 6.072756 45 H 4.826616 5.466985 7.273236 6.602177 4.538037 46 H 5.805940 6.864291 8.441827 6.355367 4.010007 47 H 5.389058 6.971804 8.869942 7.526388 5.130856 48 H 6.710909 8.106938 9.920513 8.073288 5.681886 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526546 6.486301 6.131788 4.755636 4.373538 47 H 4.898590 6.915769 6.024327 4.920831 4.846717 48 H 3.518230 5.189464 4.628738 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457278006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000044 0.000005 0.000000 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3493 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1358 256. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000003711 -0.000001784 2 9 -0.000001090 -0.000001512 -0.000000384 3 9 0.000001578 0.000003770 0.000001277 4 8 0.000000567 0.000001099 0.000000320 5 7 -0.000002491 0.000000866 0.000001227 6 7 -0.000002603 0.000001725 0.000001531 7 7 -0.000003403 0.000002661 0.000002376 8 7 0.000000757 -0.000001111 -0.000000546 9 7 0.000001239 0.000001259 0.000000271 10 6 -0.000003215 0.000002835 0.000002351 11 6 -0.000003056 0.000001562 0.000001845 12 6 -0.000001680 -0.000000277 0.000000382 13 6 0.000000017 0.000000008 0.000000009 14 6 0.000000719 -0.000001368 -0.000000897 15 6 0.000002410 -0.000000959 -0.000001211 16 6 0.000000426 -0.000001835 -0.000001154 17 6 0.000000200 -0.000003404 -0.000001674 18 6 0.000000423 -0.000002018 -0.000000949 19 6 0.000000974 0.000000755 -0.000000061 20 6 0.000000581 -0.000001251 -0.000000850 21 6 -0.000000003 -0.000001940 -0.000001055 22 6 0.000000167 -0.000001305 -0.000000623 23 6 0.000000899 0.000000046 -0.000000230 24 6 0.000001466 0.000000755 -0.000000143 25 6 0.000001197 0.000000129 -0.000000301 26 6 0.000000116 0.000000581 0.000000228 27 6 0.000000794 0.000001952 0.000000688 28 6 0.000000928 0.000002470 0.000000849 29 6 0.000000397 0.000001653 0.000000661 30 6 -0.000000272 0.000000295 0.000000230 31 6 -0.000000349 -0.000000227 0.000000012 32 1 -0.000003482 0.000003591 0.000002792 33 1 -0.000003068 0.000001125 0.000001485 34 1 0.000000590 0.000000735 0.000000120 35 1 0.000000231 -0.000002090 -0.000001058 36 1 -0.000000167 -0.000004200 -0.000001952 37 1 -0.000000645 -0.000002984 -0.000001194 38 1 -0.000000320 -0.000001826 -0.000000769 39 1 0.000002056 0.000001796 0.000000212 40 1 0.000001780 0.000000611 -0.000000249 41 1 0.000001241 0.000002608 0.000000837 42 1 0.000000515 0.000002090 0.000000828 43 1 -0.000000705 -0.000000387 0.000000044 44 1 -0.000002263 -0.000001085 0.000000204 45 1 -0.000001848 -0.000000756 0.000000268 46 1 0.000002913 -0.000000174 -0.000001002 47 1 0.000002927 -0.000001941 -0.000001845 48 1 0.000002591 -0.000000617 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004200 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000036 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 38 73 77 96 105 108 110 112 127 DE= 1.82D-11 DEPred=-3.19D-11 R=-5.71D-01 Trust test=-5.71D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00169 0.00236 0.00309 0.00352 0.00448 Eigenvalues --- 0.00714 0.00890 0.00974 0.01413 0.01615 Eigenvalues --- 0.01698 0.01830 0.01894 0.02039 0.02105 Eigenvalues --- 0.02150 0.02153 0.02181 0.02198 0.02204 Eigenvalues --- 0.02211 0.02218 0.02232 0.02236 0.02250 Eigenvalues --- 0.02264 0.02279 0.02305 0.02357 0.02398 Eigenvalues --- 0.02512 0.02880 0.03436 0.04176 0.04529 Eigenvalues --- 0.04641 0.05011 0.05203 0.05422 0.05538 Eigenvalues --- 0.05661 0.05881 0.06470 0.06861 0.07266 Eigenvalues --- 0.07392 0.08492 0.08859 0.09554 0.12390 Eigenvalues --- 0.14366 0.15192 0.15652 0.15742 0.15914 Eigenvalues --- 0.15964 0.15970 0.15995 0.16003 0.16006 Eigenvalues --- 0.16010 0.16024 0.16098 0.17332 0.17565 Eigenvalues --- 0.18892 0.19839 0.20072 0.21876 0.21991 Eigenvalues --- 0.22508 0.22820 0.22907 0.23709 0.24286 Eigenvalues --- 0.24363 0.24516 0.24710 0.24859 0.24965 Eigenvalues --- 0.25072 0.25308 0.25880 0.26457 0.27172 Eigenvalues --- 0.28584 0.29212 0.30020 0.30445 0.31313 Eigenvalues --- 0.32740 0.33656 0.34200 0.34283 0.34561 Eigenvalues --- 0.34622 0.34727 0.34939 0.35166 0.35407 Eigenvalues --- 0.35476 0.35497 0.35528 0.35566 0.35601 Eigenvalues --- 0.35672 0.35962 0.36096 0.36235 0.36680 Eigenvalues --- 0.38268 0.39118 0.40411 0.42476 0.42530 Eigenvalues --- 0.43218 0.43580 0.45089 0.45836 0.46214 Eigenvalues --- 0.46420 0.46827 0.46984 0.47231 0.47906 Eigenvalues --- 0.48155 0.49087 0.49310 0.49874 0.52105 Eigenvalues --- 0.53322 0.54102 0.54143 0.55998 0.60193 Eigenvalues --- 0.64672 0.66975 1.29243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.60826467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68763486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 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0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.322935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962874 7.941667 6.658590 2 9 0 -2.021698 10.798222 2.891785 3 9 0 2.340156 9.548762 -0.065742 4 8 0 1.107778 8.410807 4.429557 5 7 0 1.137124 11.162250 5.060790 6 7 0 2.176246 10.890411 5.875297 7 7 0 2.718760 12.534272 4.423072 8 7 0 -0.480996 7.355510 6.489418 9 7 0 3.709333 4.232345 12.048017 10 6 0 3.097579 11.737407 5.457425 11 6 0 1.479988 12.138108 4.199638 12 6 0 -0.086318 10.389862 5.134538 13 6 0 -0.045582 9.171307 4.177167 14 6 0 -1.328655 8.303231 4.362001 15 6 0 -1.298322 7.074211 3.443592 16 6 0 -1.460457 7.856823 5.794841 17 6 0 -2.194793 7.253655 8.031959 18 6 0 -0.875202 7.013569 7.768233 19 6 0 2.936697 4.705282 11.327132 20 6 0 0.108123 6.427772 8.697541 21 6 0 -0.141860 6.379987 10.075014 22 6 0 0.780148 5.813335 10.940733 23 6 0 1.975532 5.291982 10.432134 24 6 0 2.241567 5.342701 9.059768 25 6 0 1.310149 5.908427 8.201737 26 6 0 0.055294 9.666601 2.739412 27 6 0 1.169646 9.361772 1.958930 28 6 0 1.256984 9.855267 0.666161 29 6 0 0.273914 10.652391 0.102191 30 6 0 -0.842610 10.962905 0.872030 31 6 0 -0.929583 10.468181 2.162361 32 1 0 4.074028 11.786681 5.917633 33 1 0 0.802439 12.521187 3.448701 34 1 0 0.991275 7.991004 5.300419 35 1 0 -2.195761 8.921220 4.114652 36 1 0 -2.751488 7.047836 8.933998 37 1 0 -1.055112 6.803955 10.478665 38 1 0 0.585991 5.779379 12.006707 39 1 0 3.170524 4.938114 8.674145 40 1 0 1.505537 5.945692 7.136337 41 1 0 1.963372 8.748349 2.365250 42 1 0 0.385678 11.017540 -0.911554 43 1 0 -1.644744 11.582291 0.488380 44 1 0 -0.932471 11.037359 4.898131 45 1 0 -0.174724 10.048369 6.167508 46 1 0 -0.407990 6.477759 3.652721 47 1 0 -2.184019 6.456661 3.607618 48 1 0 -1.277964 7.380592 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820222 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452990 3.849059 5.507446 2.823075 0.000000 6 N 5.976554 5.150978 6.092851 3.062715 1.347996 7 N 7.640060 5.275476 5.404263 4.426992 2.188767 8 N 2.555762 5.212389 7.465881 2.807292 4.376135 9 N 9.344696 12.640888 13.299703 9.070203 10.171587 10 C 7.251174 5.802721 5.989092 4.010247 2.081228 11 C 6.587533 3.970841 5.063404 3.752889 1.345897 12 C 4.073201 2.990384 5.799839 2.416510 1.448734 13 C 4.022445 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722825 3.833539 5.628264 2.923685 5.025812 16 C 1.735085 4.170678 7.187054 2.960867 4.267564 17 C 1.717396 6.246224 9.560650 5.022279 5.933517 18 C 2.539891 6.278360 8.839507 4.126893 5.347079 19 C 8.189897 11.526695 12.394060 8.040672 9.175943 20 C 3.985000 7.572568 9.566487 4.811178 6.058059 21 C 4.697757 8.640218 10.910383 6.128378 7.046153 22 C 6.072623 9.873449 11.727298 7.017807 7.956886 23 C 6.756354 10.156446 11.333954 6.819897 8.000894 24 C 6.293368 9.272656 10.048661 5.669004 7.146941 25 C 4.977359 7.950277 9.091983 4.531248 6.123573 26 C 5.238768 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648048 3.586686 28 C 7.574845 4.073366 1.342717 4.033841 4.586429 29 C 7.798153 3.615651 2.348522 4.944302 5.058932 30 C 6.863503 2.344520 3.606829 4.793038 4.637326 31 C 5.543792 1.354142 4.062138 3.677473 3.626831 32 H 8.053021 6.876822 6.619317 4.733871 3.122419 33 H 6.741882 3.354774 4.852957 4.236807 2.134843 34 H 4.181191 4.770744 5.748197 0.973760 3.183629 35 H 2.831891 2.246963 6.200326 3.357537 4.126198 36 H 2.453792 7.148869 10.638363 6.086182 6.859405 37 H 4.418927 8.628395 11.412551 6.622068 7.290679 38 H 6.772908 10.727098 12.768295 8.038027 8.804817 39 H 7.120559 9.733228 9.916310 5.859270 7.478698 40 H 4.917200 7.348786 8.096212 3.682617 5.626376 41 H 6.584178 4.512205 2.586957 2.259942 3.711542 42 H 8.830678 4.506544 2.587024 5.986981 6.021172 43 H 7.284442 2.556015 4.507962 5.759128 5.368627 44 H 4.099397 2.295436 6.129114 3.358713 2.079730 45 H 3.528900 3.834573 6.740002 2.710516 2.046094 46 H 4.207816 4.674343 5.550705 2.576374 5.129766 47 H 3.481421 4.403172 6.597183 3.915380 5.940056 48 H 4.618349 3.532677 4.883504 3.300183 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464707 6.428670 0.000000 9 N 9.207750 11.315609 7.629616 0.000000 10 C 1.319421 1.359553 5.750846 10.006802 0.000000 11 C 2.202126 1.319630 5.653477 11.360816 2.087867 12 C 2.432790 3.601824 3.346455 10.005907 3.472366 13 C 3.282604 4.360228 2.972071 10.022126 4.254808 14 C 4.611713 5.855510 2.478428 10.051283 5.708332 15 C 5.705190 6.848984 3.166102 10.353210 6.717504 16 C 4.736532 6.420757 1.301190 8.886270 5.995704 17 C 6.081379 8.065480 2.308009 7.753435 7.398747 18 C 5.284359 7.388154 1.381191 6.860738 6.590711 19 C 8.279892 10.440623 6.489053 1.157718 9.161338 20 C 5.670744 7.897838 2.466489 5.386493 6.901262 21 C 6.584463 8.831919 3.731375 4.830817 7.779333 22 C 7.306465 9.560810 4.876781 3.507953 8.398319 23 C 7.221319 9.439913 5.083079 2.596146 8.218893 24 C 6.397046 8.570026 4.250935 3.509539 7.389309 25 C 5.566203 7.756566 2.869545 4.833136 6.686042 26 C 3.978684 4.260551 4.437487 11.381268 4.575077 27 C 4.322952 4.305404 5.222550 11.599599 4.647584 28 C 5.389959 4.840272 6.571125 12.929730 5.466850 29 C 6.083114 5.309309 7.227447 13.990063 6.150518 30 C 5.843922 5.269008 6.685739 13.817500 6.095144 31 C 4.859048 4.763397 5.349148 12.575031 5.355970 32 H 2.099207 2.151594 6.380476 9.735636 1.080589 33 H 3.230347 2.149850 6.130040 12.292403 3.149119 34 H 3.184526 4.939152 1.996285 8.188128 4.300779 35 H 5.108036 6.107518 3.321352 10.945043 6.144379 36 H 6.957269 8.965100 3.350487 7.704954 8.263789 37 H 6.952107 9.151439 4.067913 5.637019 8.172921 38 H 8.139149 10.377321 5.836362 3.485727 9.203220 39 H 6.652216 8.716497 4.893918 3.488759 7.522167 40 H 5.146875 7.227939 2.520398 5.649503 6.236771 41 H 4.117545 4.374752 4.992364 10.825833 4.447746 42 H 7.020231 6.016808 8.302769 15.001201 6.959634 43 H 6.640597 5.952162 7.431853 14.707585 6.870596 44 H 3.261989 3.974659 4.036340 10.907586 4.128460 45 H 2.514256 4.194641 2.729271 9.137419 3.750338 46 H 5.575807 6.859399 2.970291 9.616405 6.573421 47 H 6.619095 7.851086 3.465975 10.531834 7.694371 48 H 6.029975 6.829786 4.171016 11.311898 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548381 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483372 17 C 7.214471 4.761986 4.812060 3.914128 4.678565 18 C 6.674032 4.354083 4.270814 3.670322 4.345713 19 C 10.400485 8.933156 8.942112 8.924770 9.257290 20 C 7.397370 5.332068 5.290027 4.937468 5.477221 21 C 8.384891 6.363213 6.525744 6.143767 6.767208 22 C 9.270107 7.443605 7.596290 7.343456 7.881431 23 C 9.271408 7.635713 7.632737 7.538686 7.920491 24 C 8.389185 6.804433 6.612795 6.601533 6.860785 25 C 7.406388 5.607235 5.355517 5.238507 5.550056 26 C 3.204740 2.505950 1.524018 2.531182 3.008094 27 C 3.581218 3.566357 2.536460 3.624467 3.678046 28 C 4.212665 4.696450 3.806789 4.770070 4.688068 29 C 4.522282 5.052050 4.347542 5.121792 5.142009 30 C 4.224753 4.366844 3.843047 4.414748 4.684287 31 C 3.570040 3.090481 2.553975 3.112023 3.646445 32 H 3.131142 4.457894 5.180791 6.613879 7.562433 33 H 1.081539 2.859105 3.531501 4.813193 5.838045 34 H 4.318453 2.635003 1.931290 2.521941 3.087162 35 H 4.885358 2.765290 2.165576 1.093144 2.160361 36 H 8.138208 5.719105 5.870135 4.950114 5.679519 37 H 8.620099 6.508224 6.806789 6.303668 7.044462 38 H 10.108561 8.302725 8.556036 8.275097 8.863078 39 H 8.644018 7.270309 6.963194 7.082458 7.203623 40 H 6.853530 5.127558 4.644055 4.613846 4.771954 41 H 3.884470 3.816379 2.738217 3.875897 3.821545 42 H 5.345790 6.096884 5.430437 6.173879 6.111709 43 H 4.883269 5.043547 4.687996 5.084986 5.401488 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991923 4.195689 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025212 2.502091 3.721552 1.400788 22 C 5.972969 4.402926 3.774321 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438428 2.790349 24 C 5.539453 4.938565 3.764852 2.455698 2.420779 25 C 4.155196 3.758070 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761375 10.327928 6.781748 27 C 4.888407 7.255707 6.591165 10.609834 7.425905 28 C 6.138535 8.540382 7.941089 11.958264 8.807421 29 C 6.574915 8.973692 8.563276 12.979130 9.578880 30 C 5.853507 8.176277 7.947070 12.757357 9.094501 31 C 4.505101 6.810736 6.585067 11.495746 7.753085 32 H 6.788917 8.019777 7.120548 8.983453 7.223171 33 H 5.690462 7.598457 7.197687 11.301022 8.072304 34 H 2.504685 4.260989 3.244877 7.134557 3.842407 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817784 2.736325 2.724472 4.588994 2.160331 38 H 6.862288 5.069997 4.650051 2.672326 3.405782 39 H 6.185082 5.878840 4.636388 2.673430 3.405573 40 H 3.774805 4.025587 2.684692 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879731 6.994636 42 H 7.640293 10.040522 9.641592 14.004918 10.652592 43 H 6.486262 8.714656 8.629117 13.629431 9.850479 44 H 3.346441 5.072549 4.942838 9.818234 6.063550 45 H 2.568047 3.920113 3.501857 8.053027 4.426036 46 H 2.756480 4.792954 4.176460 8.557173 5.071399 47 H 2.695911 4.495565 4.397029 9.427617 5.582299 48 H 3.437557 5.712120 5.400467 10.232195 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040631 9.090364 9.055527 7.963843 6.748002 27 C 8.745393 9.665189 9.434396 8.229449 7.135683 28 C 10.127233 11.051308 10.803430 9.580464 8.506779 29 C 10.857417 11.880518 11.761684 10.597294 9.443603 30 C 10.304809 11.424980 11.467208 10.398937 9.160061 31 C 8.941137 10.082192 10.179483 9.159747 7.891884 32 H 8.018096 8.471248 8.183246 7.399716 6.885494 33 H 9.083725 10.056158 10.119579 9.224197 8.159517 34 H 5.164894 6.049790 5.881155 4.765442 3.585590 35 H 6.797226 8.069098 8.395333 7.546512 6.170299 36 H 2.925423 4.245401 5.260433 5.277679 4.281513 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335562 9.140745 8.776174 7.516142 6.523530 42 H 11.936912 12.950523 12.805815 11.622193 10.488554 43 H 11.010276 12.182472 12.310671 11.291792 10.020978 44 H 7.008302 8.169242 8.490643 7.734524 6.499931 45 H 5.359730 6.452206 6.740464 6.028842 4.845829 46 H 6.428549 7.414058 7.283385 6.127371 4.895886 47 H 6.782588 7.935662 8.076655 7.110039 5.797905 48 H 7.827487 8.928387 8.918397 7.807361 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544912 5.476034 6.264507 7.038952 7.092957 33 H 3.034794 3.512287 3.880240 3.869220 3.431277 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741191 4.020844 4.968499 5.019571 4.063754 36 H 7.287581 8.329535 9.607634 10.007331 9.163345 37 H 8.326090 9.169398 10.532878 11.146658 10.470408 38 H 10.063542 10.683258 12.069427 12.867056 12.364904 39 H 8.202701 8.286517 9.589986 10.701482 10.643136 40 H 5.939808 6.211921 7.563712 8.552726 8.362282 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027791 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349250 3.698026 4.806167 5.522573 5.295061 47 H 4.008992 4.733383 5.660671 5.994465 5.439582 48 H 2.668672 3.179043 3.942080 4.286195 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928639 4.897660 0.000000 35 H 2.794234 7.125438 4.732067 3.525413 0.000000 36 H 7.802126 8.839840 8.525048 5.301012 5.200431 37 H 9.088632 8.481666 9.249736 5.693068 6.803274 38 H 11.008768 9.237473 10.896710 7.073177 8.938335 39 H 9.476068 7.437577 9.508737 5.044927 8.090186 40 H 7.150046 6.496118 7.571667 2.796134 5.628850 41 H 3.371672 5.128914 4.093402 3.183356 4.515382 42 H 3.388311 7.799570 4.631033 6.936517 6.026702 43 H 2.134222 7.888150 3.953951 6.557564 4.531531 44 H 2.794353 5.163904 2.704165 3.625316 2.586075 45 H 4.097226 4.597398 3.802839 2.518760 3.093424 46 H 4.291469 7.307734 6.166829 2.638705 3.062679 47 H 4.444623 8.538644 6.761853 3.911812 2.516202 48 H 3.115903 7.775866 5.644767 3.736524 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307198 0.000000 38 H 4.710550 2.465337 0.000000 39 H 6.291953 4.959199 4.300408 0.000000 40 H 4.750638 4.297057 4.959206 2.480373 0.000000 41 H 8.262571 8.872396 10.181829 7.468418 5.552276 42 H 11.069564 12.229769 13.941302 11.687618 9.578428 43 H 9.649591 11.089903 13.088996 11.590454 9.267732 44 H 5.959306 7.005648 8.971283 8.263997 6.072769 45 H 4.826632 5.466935 7.273184 6.602168 4.538047 46 H 5.805933 6.864305 8.441849 6.355389 4.010021 47 H 5.389047 6.971824 8.869969 7.526408 5.130864 48 H 6.710903 8.106944 9.920527 8.073308 5.681901 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526544 6.486302 6.131791 4.755637 4.373537 47 H 4.898588 6.915770 6.024330 4.920832 4.846718 48 H 3.518227 5.189465 4.628741 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461772933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000054 -0.000006 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000157 -0.000003648 -0.000001708 2 9 -0.000001047 -0.000001545 -0.000000403 3 9 0.000001616 0.000003772 0.000001259 4 8 0.000000617 0.000001144 0.000000256 5 7 -0.000002364 0.000001023 0.000001128 6 7 -0.000002527 0.000001705 0.000001823 7 7 -0.000003646 0.000002730 0.000002345 8 7 0.000000526 -0.000001171 -0.000001126 9 7 0.000001110 0.000001264 0.000000153 10 6 -0.000003278 0.000002725 0.000002357 11 6 -0.000002964 0.000001578 0.000001574 12 6 -0.000001819 -0.000000447 0.000000398 13 6 -0.000000090 0.000000126 -0.000000007 14 6 0.000000698 -0.000001348 -0.000000800 15 6 0.000002411 -0.000000994 -0.000001245 16 6 0.000000596 -0.000001931 -0.000000972 17 6 -0.000000184 -0.000003238 -0.000001547 18 6 0.000000380 -0.000001895 -0.000001095 19 6 0.000000962 0.000000804 -0.000000087 20 6 0.000000619 -0.000001273 -0.000000720 21 6 -0.000000038 -0.000002044 -0.000000636 22 6 0.000000294 -0.000001438 -0.000000776 23 6 0.000000886 0.000000044 -0.000000224 24 6 0.000001510 0.000000744 0.000000194 25 6 0.000001537 0.000000090 -0.000000458 26 6 0.000000168 0.000000580 0.000000258 27 6 0.000000798 0.000002002 0.000000661 28 6 0.000000910 0.000002448 0.000000942 29 6 0.000000413 0.000001630 0.000000611 30 6 -0.000000307 0.000000285 0.000000212 31 6 -0.000000367 -0.000000237 0.000000124 32 1 -0.000003482 0.000003610 0.000002826 33 1 -0.000002998 0.000001055 0.000001523 34 1 0.000000667 0.000000675 0.000000196 35 1 0.000000259 -0.000002118 -0.000001056 36 1 -0.000000156 -0.000004186 -0.000001898 37 1 -0.000000690 -0.000003018 -0.000001238 38 1 -0.000000381 -0.000001882 -0.000000822 39 1 0.000002042 0.000001868 0.000000181 40 1 0.000001788 0.000000701 -0.000000318 41 1 0.000001250 0.000002639 0.000000843 42 1 0.000000507 0.000002083 0.000000812 43 1 -0.000000728 -0.000000400 0.000000033 44 1 -0.000002224 -0.000001077 0.000000208 45 1 -0.000001830 -0.000000688 0.000000218 46 1 0.000002872 -0.000000161 -0.000001021 47 1 0.000002945 -0.000001932 -0.000001862 48 1 0.000002588 -0.000000652 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004186 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000086 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 73 77 96 105 108 110 112 128 DE= -2.09D-11 DEPred=-1.32D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00138 0.00181 0.00322 0.00445 0.00450 Eigenvalues --- 0.00666 0.00910 0.00980 0.01451 0.01588 Eigenvalues --- 0.01712 0.01831 0.01900 0.02040 0.02105 Eigenvalues --- 0.02150 0.02153 0.02179 0.02202 0.02204 Eigenvalues --- 0.02211 0.02217 0.02233 0.02237 0.02245 Eigenvalues --- 0.02264 0.02278 0.02306 0.02367 0.02416 Eigenvalues --- 0.02511 0.02921 0.03371 0.04226 0.04517 Eigenvalues --- 0.04698 0.05014 0.05154 0.05337 0.05545 Eigenvalues --- 0.05662 0.05895 0.06293 0.06853 0.07307 Eigenvalues --- 0.07396 0.08437 0.08671 0.09498 0.12364 Eigenvalues --- 0.14428 0.15049 0.15684 0.15715 0.15911 Eigenvalues --- 0.15960 0.15971 0.15995 0.16003 0.16008 Eigenvalues --- 0.16010 0.16025 0.16092 0.17212 0.17528 Eigenvalues --- 0.18883 0.19671 0.20043 0.21679 0.21990 Eigenvalues --- 0.22527 0.22651 0.22848 0.23644 0.24048 Eigenvalues --- 0.24287 0.24451 0.24594 0.24764 0.24909 Eigenvalues --- 0.24983 0.25286 0.25879 0.26371 0.26934 Eigenvalues --- 0.28124 0.29064 0.30010 0.30381 0.31207 Eigenvalues --- 0.32168 0.33502 0.34293 0.34364 0.34562 Eigenvalues --- 0.34634 0.34739 0.34992 0.35234 0.35414 Eigenvalues --- 0.35483 0.35500 0.35504 0.35568 0.35608 Eigenvalues --- 0.35662 0.35996 0.36107 0.36173 0.36744 Eigenvalues --- 0.36887 0.38824 0.39695 0.42539 0.42767 Eigenvalues --- 0.43231 0.43453 0.45224 0.45832 0.46069 Eigenvalues --- 0.46318 0.46946 0.46971 0.47202 0.47872 Eigenvalues --- 0.48161 0.48883 0.49503 0.49757 0.51905 Eigenvalues --- 0.53173 0.53707 0.54143 0.55973 0.60306 Eigenvalues --- 0.64860 0.67534 1.29487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.80788365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34373 0.65627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 -0.00000 0.00000 -0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 -0.00000 0.00000 2.04701 A69 2.08803 0.00000 -0.00000 0.00000 0.00000 2.08803 A70 2.09429 0.00000 -0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 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0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 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 0.000019 0.000004 NO Predicted change in Energy=-4.205267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941690 6.658603 2 9 0 -2.021699 10.798219 2.891777 3 9 0 2.340158 9.548748 -0.065741 4 8 0 1.107780 8.410817 4.429563 5 7 0 1.137122 11.162261 5.060784 6 7 0 2.176240 10.890432 5.875301 7 7 0 2.718762 12.534275 4.423059 8 7 0 -0.480995 7.355515 6.489424 9 7 0 3.709327 4.232311 12.048007 10 6 0 3.097575 11.737423 5.457424 11 6 0 1.479992 12.138109 4.199621 12 6 0 -0.086319 10.389873 5.134534 13 6 0 -0.045582 9.171313 4.177169 14 6 0 -1.328654 8.303237 4.362007 15 6 0 -1.298322 7.074214 3.443603 16 6 0 -1.460454 7.856834 5.794848 17 6 0 -2.194788 7.253674 8.031970 18 6 0 -0.875200 7.013578 7.768240 19 6 0 2.936693 4.705256 11.327125 20 6 0 0.108124 6.427773 8.697545 21 6 0 -0.141870 6.379956 10.075015 22 6 0 0.780136 5.813295 10.940730 23 6 0 1.975531 5.291967 10.432131 24 6 0 2.241577 5.342718 9.059768 25 6 0 1.310161 5.908452 8.201741 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169647 9.361768 1.958932 28 6 0 1.256984 9.855256 0.666160 29 6 0 0.273913 10.652375 0.102185 30 6 0 -0.842611 10.962892 0.872022 31 6 0 -0.929583 10.468175 2.162355 32 1 0 4.074021 11.786703 5.917637 33 1 0 0.802448 12.521178 3.448676 34 1 0 0.991275 7.991014 5.300425 35 1 0 -2.195760 8.921225 4.114658 36 1 0 -2.751482 7.047861 8.934010 37 1 0 -1.055131 6.803904 10.478667 38 1 0 0.585968 5.779314 12.006701 39 1 0 3.170542 4.938149 8.674145 40 1 0 1.505558 5.945741 7.136344 41 1 0 1.963373 8.748348 2.365255 42 1 0 0.385677 11.017517 -0.911563 43 1 0 -1.644746 11.582274 0.488368 44 1 0 -0.932472 11.037369 4.898122 45 1 0 -0.174727 10.048386 6.167505 46 1 0 -0.407989 6.477764 3.652731 47 1 0 -2.184018 6.456664 3.607633 48 1 0 -1.277967 7.380591 2.395336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820222 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798062 0.000000 5 N 5.452983 3.849061 5.507447 2.823074 0.000000 6 N 5.976544 5.150981 6.092861 3.062721 1.347996 7 N 7.640053 5.275480 5.404261 4.426987 2.188767 8 N 2.555761 5.212393 7.465879 2.807293 4.376143 9 N 9.344697 12.640900 13.299700 9.070207 10.171614 10 C 7.251164 5.802725 5.989101 4.010248 2.081228 11 C 6.587528 3.970844 5.063397 3.752882 1.345897 12 C 4.073196 2.990385 5.799839 2.416510 1.448734 13 C 4.022443 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722829 3.833536 5.628263 2.923687 5.025812 16 C 1.735085 4.170679 7.187053 2.960866 4.267564 17 C 1.717396 6.246226 9.560649 5.022277 5.933517 18 C 2.539891 6.278365 8.839506 4.126894 5.347086 19 C 8.189898 11.526706 12.394058 8.040676 9.175968 20 C 3.985000 7.572575 9.566485 4.811179 6.058072 21 C 4.697757 8.640238 10.910391 6.128389 7.046188 22 C 6.072623 9.873469 11.727304 7.017817 7.956924 23 C 6.756355 10.156456 11.333951 6.819900 8.000916 24 C 6.293370 9.272655 10.048648 5.668997 7.146942 25 C 4.977360 7.950273 9.091970 4.531238 6.123567 26 C 5.238767 2.370164 3.619858 2.354003 2.965826 27 C 6.417259 3.621917 2.346136 2.648047 3.586687 28 C 7.574844 4.073366 1.342717 4.033840 4.586431 29 C 7.798153 3.615651 2.348522 4.944302 5.058935 30 C 6.863503 2.344520 3.606829 4.793038 4.637329 31 C 5.543791 1.354142 4.062138 3.677473 3.626833 32 H 8.053010 6.876826 6.619331 4.733874 3.122419 33 H 6.741880 3.354777 4.852938 4.236796 2.134843 34 H 4.181188 4.770744 5.748196 0.973760 3.183631 35 H 2.831890 2.246963 6.200328 3.357538 4.126197 36 H 2.453792 7.148871 10.638362 6.086181 6.859403 37 H 4.418926 8.628424 11.412567 6.622085 7.290728 38 H 6.772907 10.727124 12.768307 8.038042 8.804866 39 H 7.120561 9.733220 9.916288 5.859257 7.478686 40 H 4.917203 7.348771 8.096187 3.682593 5.626347 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830678 4.506544 2.587024 5.986981 6.021175 43 H 7.284442 2.556015 4.507962 5.759128 5.368630 44 H 4.099394 2.295436 6.129113 3.358713 2.079731 45 H 3.528892 3.834573 6.740003 2.710517 2.046093 46 H 4.207820 4.674339 5.550701 2.576376 5.129765 47 H 3.481426 4.403169 6.597183 3.915382 5.940056 48 H 4.618351 3.532672 4.883506 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464715 6.428675 0.000000 9 N 9.207781 11.315637 7.629617 0.000000 10 C 1.319421 1.359553 5.750852 10.006834 0.000000 11 C 2.202126 1.319630 5.653483 11.360842 2.087867 12 C 2.432790 3.601824 3.346465 10.005929 3.472366 13 C 3.282607 4.360226 2.972075 10.022134 4.254810 14 C 4.611715 5.855509 2.478428 10.051283 5.708333 15 C 5.705195 6.848983 3.166098 10.353199 6.717507 16 C 4.736532 6.420756 1.301190 8.886270 5.995703 17 C 6.081375 8.065480 2.308009 7.753436 7.398743 18 C 5.284364 7.388159 1.381191 6.860739 6.590715 19 C 8.279920 10.440649 6.489054 1.157718 9.161367 20 C 5.670757 7.897849 2.466489 5.386493 6.901273 21 C 6.584499 8.831957 3.731379 4.830817 7.779370 22 C 7.306503 9.560851 4.876784 3.507953 8.398360 23 C 7.221343 9.439935 5.083079 2.596146 8.218917 24 C 6.397049 8.570021 4.250932 3.509539 7.389307 25 C 5.566197 7.756554 2.869541 4.833136 6.686032 26 C 3.978690 4.260551 4.437489 11.381274 4.575082 27 C 4.322961 4.305402 5.222550 11.599601 4.647590 28 C 5.389969 4.840272 6.571124 12.929731 5.466858 29 C 6.083123 5.309312 7.227447 13.990066 6.150527 30 C 5.843929 5.269013 6.685741 13.817507 6.095152 31 C 4.859054 4.763400 5.349150 12.575039 5.355976 32 H 2.099207 2.151594 6.380481 9.735670 1.080589 33 H 3.230348 2.149850 6.130045 12.292427 3.149119 34 H 3.184532 4.939150 1.996286 8.188133 4.300782 35 H 5.108035 6.107518 3.321352 10.945045 6.144379 36 H 6.957262 8.965098 3.350487 7.704956 8.263783 37 H 6.952154 9.151492 4.067919 5.637019 8.172971 38 H 8.139199 10.377376 5.836367 3.485727 9.203274 39 H 6.652206 8.716477 4.893914 3.488759 7.522150 40 H 5.146845 7.227902 2.520390 5.649502 6.236735 41 H 4.117554 4.374747 4.992363 10.825831 4.447751 42 H 7.020241 6.016812 8.302769 15.001204 6.959644 43 H 6.640604 5.952168 7.431855 14.707593 6.870604 44 H 3.261987 3.974660 4.036350 10.907611 4.128459 45 H 2.514253 4.194641 2.729283 9.137445 3.750336 46 H 5.575813 6.859395 2.970286 9.616393 6.573424 47 H 6.619098 7.851085 3.465968 10.531817 7.694372 48 H 6.029982 6.829785 4.171013 11.311889 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756164 2.548380 1.560126 0.000000 15 C 5.825257 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214472 4.761988 4.812060 3.914128 4.678565 18 C 6.674038 4.354092 4.270817 3.670322 4.345710 19 C 10.400509 8.933178 8.942119 8.924770 9.257280 20 C 7.397383 5.332082 5.290032 4.937468 5.477215 21 C 8.384927 6.363244 6.525759 6.143771 6.767201 22 C 9.270146 7.443636 7.596305 7.343459 7.881422 23 C 9.271429 7.635733 7.632744 7.538686 7.920483 24 C 8.389182 6.804436 6.612792 6.601529 6.860779 25 C 7.406378 5.607233 5.355510 5.238502 5.550051 26 C 3.204736 2.505951 1.524018 2.531182 3.008093 27 C 3.581211 3.566357 2.536460 3.624467 3.678046 28 C 4.212659 4.696450 3.806789 4.770070 4.688067 29 C 4.522280 5.052050 4.347542 5.121792 5.142007 30 C 4.224753 4.366845 3.843046 4.414747 4.684283 31 C 3.570040 3.090481 2.553975 3.112022 3.646442 32 H 3.131142 4.457894 5.180794 6.613881 7.562438 33 H 1.081539 2.859105 3.531494 4.813189 5.838037 34 H 4.318450 2.635006 1.931291 2.521940 3.087162 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138208 5.719105 5.870135 4.950114 5.679519 37 H 8.620151 6.508267 6.806812 6.303677 7.044454 38 H 10.108613 8.302766 8.556056 8.275102 8.863068 39 H 8.644000 7.270302 6.963184 7.082451 7.203617 40 H 6.853496 5.127536 4.644036 4.613837 4.771953 41 H 3.884460 3.816378 2.738217 3.875898 3.821546 42 H 5.345788 6.096884 5.430437 6.173879 6.111706 43 H 4.883272 5.043547 4.687996 5.084985 5.401483 44 H 2.742174 1.091383 2.188267 2.814223 4.237460 45 H 3.313247 1.091540 2.178847 2.763497 4.186623 46 H 5.991917 4.195689 2.767956 2.164035 1.091870 47 H 6.786327 4.711889 3.502371 2.170383 1.092123 48 H 5.787552 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938569 3.764853 2.455697 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761377 10.327934 6.781751 27 C 4.888406 7.255707 6.591165 10.609835 7.425905 28 C 6.138535 8.540382 7.941088 11.958265 8.807421 29 C 6.574915 8.973692 8.563277 12.979133 9.578881 30 C 5.853507 8.176279 7.947073 12.757364 9.094504 31 C 4.505101 6.810737 6.585070 11.495753 7.753089 32 H 6.788915 8.019771 7.120551 8.983483 7.223182 33 H 5.690462 7.598461 7.197694 11.301044 8.072316 34 H 2.504683 4.260987 3.244876 7.134562 3.842408 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817790 2.736318 2.724473 4.588994 2.160332 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878845 4.636388 2.673430 3.405574 40 H 3.774800 4.025593 2.684693 4.598869 2.150006 41 H 4.927424 7.185820 6.345011 9.879730 6.994634 42 H 7.640292 10.040522 9.641593 14.004921 10.652593 43 H 6.486263 8.714657 8.629121 13.629439 9.850483 44 H 3.346444 5.072553 4.942849 9.818257 6.063566 45 H 2.568048 3.920114 3.501868 8.053052 4.426053 46 H 2.756480 4.792955 4.176457 8.557161 5.071392 47 H 2.695910 4.495564 4.397023 9.427601 5.582289 48 H 3.437557 5.712120 5.400465 10.232186 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040645 9.090378 9.055532 7.963837 6.747994 27 C 8.745404 9.665199 9.434396 8.229440 7.135672 28 C 10.127243 11.051317 10.803430 9.580453 8.506767 29 C 10.857430 11.880531 11.761686 10.597286 9.443592 30 C 10.304825 11.424996 11.467214 10.398931 9.160054 31 C 8.941153 10.082208 10.179490 9.159743 7.891877 32 H 8.018132 8.471289 8.183271 7.399715 6.885484 33 H 9.083761 10.056195 10.119598 9.224193 8.159507 34 H 5.164904 6.049800 5.881158 4.765437 3.585581 35 H 6.797233 8.069104 8.395335 7.546509 6.170295 36 H 2.925417 4.245398 5.260435 5.277686 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335570 9.140752 8.776172 7.516131 6.523517 42 H 11.936924 12.950535 12.805817 11.622184 10.488543 43 H 11.010293 12.182489 12.310678 11.291788 10.020971 44 H 7.008335 8.169277 8.490665 7.734529 6.499931 45 H 5.359766 6.452242 6.740487 6.028850 4.845830 46 H 6.428539 7.414046 7.283374 6.127363 4.895881 47 H 6.782572 7.935643 8.076641 7.110031 5.797901 48 H 7.827481 8.928380 8.918390 7.807354 6.525331 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544919 5.476043 6.264519 7.038964 7.092967 33 H 3.034784 3.512270 3.880224 3.869209 3.431271 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020846 4.968500 5.019572 4.063755 36 H 7.287581 8.329534 9.607633 10.007331 9.163346 37 H 8.326112 9.169416 10.532897 11.146680 10.470433 38 H 10.063561 10.683273 12.069443 12.867075 12.364926 39 H 8.202687 8.286500 9.589967 10.701465 10.643122 40 H 5.939787 6.211898 7.563688 8.552704 8.362262 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960302 4.027791 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349247 3.698023 4.806162 5.522567 5.295055 47 H 4.008992 4.733383 5.660671 5.994463 5.439580 48 H 2.668672 3.179045 3.942080 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393491 0.000000 33 H 2.978149 4.163942 0.000000 34 H 4.435483 4.928644 4.897654 0.000000 35 H 2.794234 7.125438 4.732066 3.525413 0.000000 36 H 7.802127 8.839832 8.525052 5.301010 5.200431 37 H 9.088657 8.481715 9.249789 5.693084 6.803286 38 H 11.008791 9.237529 10.896761 7.073191 8.938343 39 H 9.476056 7.437560 9.508718 5.044916 8.090181 40 H 7.150028 6.496083 7.571633 2.796109 5.628841 41 H 3.371672 5.128923 4.093384 3.183355 4.515383 42 H 3.388311 7.799583 4.631023 6.936516 6.026703 43 H 2.134222 7.888159 3.953950 6.557564 4.531531 44 H 2.794353 5.163903 2.704170 3.625318 2.586074 45 H 4.097226 4.597395 3.802841 2.518764 3.093421 46 H 4.291464 7.307739 6.166818 2.638704 3.062679 47 H 4.444622 8.538647 6.761847 3.911811 2.516202 48 H 3.115899 7.775874 5.644757 3.736525 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307181 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291962 4.959199 4.300408 0.000000 40 H 4.750649 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872411 10.181841 7.468398 5.552251 42 H 11.069564 12.229791 13.941321 11.687600 9.578405 43 H 9.649593 11.089930 13.089020 11.590442 9.267713 44 H 5.959309 7.005694 8.971327 8.263992 6.072751 45 H 4.826631 5.466982 7.273228 6.602166 4.538029 46 H 5.805935 6.864296 8.441836 6.355383 4.010021 47 H 5.389046 6.971805 8.869948 7.526403 5.130868 48 H 6.710903 8.106939 9.920519 8.073302 5.681898 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526543 6.486296 6.131785 4.755636 4.373539 47 H 4.898589 6.915768 6.024327 4.920832 4.846717 48 H 3.518232 5.189462 4.628735 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457770262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000037 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2397 624. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000003689 -0.000001750 2 9 -0.000001050 -0.000001546 -0.000000387 3 9 0.000001589 0.000003771 0.000001270 4 8 0.000000614 0.000001070 0.000000332 5 7 -0.000002403 0.000000924 0.000001232 6 7 -0.000002587 0.000001680 0.000001564 7 7 -0.000003474 0.000002744 0.000002430 8 7 0.000000749 -0.000001170 -0.000000605 9 7 0.000001214 0.000001268 0.000000259 10 6 -0.000003237 0.000002775 0.000002327 11 6 -0.000003049 0.000001530 0.000001749 12 6 -0.000001705 -0.000000330 0.000000406 13 6 -0.000000040 0.000000068 0.000000055 14 6 0.000000749 -0.000001337 -0.000000894 15 6 0.000002423 -0.000000997 -0.000001223 16 6 0.000000468 -0.000001873 -0.000001079 17 6 0.000000149 -0.000003370 -0.000001627 18 6 0.000000440 -0.000001960 -0.000001072 19 6 0.000000998 0.000000749 -0.000000055 20 6 0.000000550 -0.000001253 -0.000000802 21 6 -0.000000036 -0.000001929 -0.000001020 22 6 0.000000156 -0.000001302 -0.000000643 23 6 0.000000914 0.000000039 -0.000000248 24 6 0.000001475 0.000000746 -0.000000118 25 6 0.000001249 0.000000114 -0.000000329 26 6 0.000000111 0.000000590 0.000000258 27 6 0.000000873 0.000001937 0.000000614 28 6 0.000000913 0.000002458 0.000000886 29 6 0.000000384 0.000001662 0.000000662 30 6 -0.000000247 0.000000288 0.000000203 31 6 -0.000000455 -0.000000163 0.000000016 32 1 -0.000003483 0.000003594 0.000002798 33 1 -0.000003067 0.000001126 0.000001485 34 1 0.000000596 0.000000709 0.000000149 35 1 0.000000216 -0.000002087 -0.000001070 36 1 -0.000000164 -0.000004196 -0.000001944 37 1 -0.000000637 -0.000002989 -0.000001196 38 1 -0.000000339 -0.000001827 -0.000000749 39 1 0.000002059 0.000001801 0.000000195 40 1 0.000001785 0.000000617 -0.000000263 41 1 0.000001236 0.000002611 0.000000842 42 1 0.000000514 0.000002090 0.000000829 43 1 -0.000000702 -0.000000393 0.000000050 44 1 -0.000002262 -0.000001085 0.000000190 45 1 -0.000001868 -0.000000744 0.000000259 46 1 0.000002895 -0.000000167 -0.000001006 47 1 0.000002932 -0.000001928 -0.000001848 48 1 0.000002591 -0.000000627 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000030 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 38 73 77 96 105 108 110 112 129 DE= 4.55D-13 DEPred=-4.21D-11 R=-1.08D-02 Trust test=-1.08D-02 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00166 0.00232 0.00307 0.00338 0.00442 Eigenvalues --- 0.00712 0.00899 0.00972 0.01416 0.01609 Eigenvalues --- 0.01702 0.01831 0.01902 0.02041 0.02105 Eigenvalues --- 0.02150 0.02153 0.02180 0.02198 0.02203 Eigenvalues --- 0.02211 0.02218 0.02232 0.02236 0.02248 Eigenvalues --- 0.02264 0.02279 0.02303 0.02361 0.02403 Eigenvalues --- 0.02512 0.02891 0.03434 0.04136 0.04533 Eigenvalues --- 0.04658 0.05014 0.05181 0.05390 0.05532 Eigenvalues --- 0.05661 0.05876 0.06482 0.06864 0.07258 Eigenvalues --- 0.07408 0.08501 0.08868 0.09548 0.12391 Eigenvalues --- 0.14299 0.15192 0.15671 0.15731 0.15913 Eigenvalues --- 0.15964 0.15971 0.15995 0.16001 0.16005 Eigenvalues --- 0.16010 0.16024 0.16096 0.17371 0.17547 Eigenvalues --- 0.18900 0.19836 0.20067 0.21827 0.21993 Eigenvalues --- 0.22499 0.22817 0.22876 0.23721 0.24285 Eigenvalues --- 0.24386 0.24514 0.24697 0.24875 0.24919 Eigenvalues --- 0.25014 0.25304 0.25888 0.26486 0.27124 Eigenvalues --- 0.28445 0.29221 0.30007 0.30432 0.31312 Eigenvalues --- 0.32763 0.33698 0.34177 0.34298 0.34562 Eigenvalues --- 0.34612 0.34716 0.34952 0.35172 0.35406 Eigenvalues --- 0.35481 0.35499 0.35508 0.35565 0.35600 Eigenvalues --- 0.35673 0.35984 0.36087 0.36253 0.36673 Eigenvalues --- 0.37912 0.39285 0.40341 0.42471 0.42553 Eigenvalues --- 0.43286 0.43521 0.45128 0.45836 0.46223 Eigenvalues --- 0.46388 0.46876 0.46989 0.47225 0.47901 Eigenvalues --- 0.48137 0.49183 0.49341 0.49917 0.52021 Eigenvalues --- 0.53319 0.54118 0.54187 0.56007 0.60341 Eigenvalues --- 0.64670 0.67136 1.29175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.90129607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78266 0.21734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.769497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962867 7.941693 6.658602 2 9 0 -2.021699 10.798217 2.891778 3 9 0 2.340159 9.548754 -0.065740 4 8 0 1.107780 8.410814 4.429561 5 7 0 1.137121 11.162259 5.060784 6 7 0 2.176241 10.890429 5.875297 7 7 0 2.718755 12.534281 4.423062 8 7 0 -0.480995 7.355512 6.489422 9 7 0 3.709326 4.232313 12.048008 10 6 0 3.097573 11.737424 5.457422 11 6 0 1.479986 12.138112 4.199625 12 6 0 -0.086319 10.389869 5.134534 13 6 0 -0.045581 9.171311 4.177168 14 6 0 -1.328653 8.303234 4.362005 15 6 0 -1.298319 7.074211 3.443601 16 6 0 -1.460454 7.856831 5.794847 17 6 0 -2.194787 7.253677 8.031970 18 6 0 -0.875200 7.013578 7.768239 19 6 0 2.936692 4.705257 11.327126 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141866 6.379966 10.075015 22 6 0 0.780140 5.813305 10.940730 23 6 0 1.975530 5.291967 10.432131 24 6 0 2.241572 5.342708 9.059767 25 6 0 1.310156 5.908441 8.201740 26 6 0 0.055295 9.666599 2.739412 27 6 0 1.169648 9.361769 1.958932 28 6 0 1.256986 9.855260 0.666161 29 6 0 0.273914 10.652379 0.102187 30 6 0 -0.842611 10.962894 0.872024 31 6 0 -0.929583 10.468176 2.162356 32 1 0 4.074021 11.786705 5.917633 33 1 0 0.802439 12.521183 3.448683 34 1 0 0.991276 7.991010 5.300423 35 1 0 -2.195760 8.921221 4.114655 36 1 0 -2.751480 7.047867 8.934011 37 1 0 -1.055123 6.803922 10.478668 38 1 0 0.585976 5.779332 12.006703 39 1 0 3.170533 4.938131 8.674143 40 1 0 1.505549 5.945723 7.136341 41 1 0 1.963375 8.748350 2.365254 42 1 0 0.385678 11.017523 -0.911560 43 1 0 -1.644745 11.582276 0.488371 44 1 0 -0.932474 11.037364 4.898124 45 1 0 -0.174726 10.048381 6.167506 46 1 0 -0.407987 6.477760 3.652732 47 1 0 -2.184016 6.456661 3.607629 48 1 0 -1.277961 7.380587 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820217 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664640 4.225886 4.798062 0.000000 5 N 5.452978 3.849059 5.507445 2.823075 0.000000 6 N 5.976541 5.150980 6.092855 3.062720 1.347996 7 N 7.640048 5.275477 5.404263 4.426992 2.188767 8 N 2.555761 5.212392 7.465881 2.807293 4.376144 9 N 9.344697 12.640898 13.299702 9.070206 10.171612 10 C 7.251161 5.802722 5.989097 4.010250 2.081227 11 C 6.587522 3.970841 5.063400 3.752887 1.345897 12 C 4.073190 2.990384 5.799838 2.416510 1.448734 13 C 4.022441 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439743 3.839578 15 C 3.722832 3.833538 5.628265 2.923686 5.025812 16 C 1.735085 4.170678 7.187054 2.960866 4.267563 17 C 1.717396 6.246222 9.560650 5.022277 5.933512 18 C 2.539891 6.278362 8.839507 4.126893 5.347084 19 C 8.189898 11.526704 12.394059 8.040676 9.175967 20 C 3.985000 7.572572 9.566486 4.811179 6.058070 21 C 4.697757 8.640232 10.910389 6.128386 7.046180 22 C 6.072623 9.873463 11.727303 7.017815 7.956916 23 C 6.756355 10.156454 11.333953 6.819900 8.000914 24 C 6.293370 9.272656 10.048653 5.669000 7.146947 25 C 4.977360 7.950274 9.091975 4.531242 6.123573 26 C 5.238765 2.370164 3.619858 2.354003 2.965825 27 C 6.417258 3.621917 2.346136 2.648047 3.586685 28 C 7.574843 4.073366 1.342717 4.033841 4.586429 29 C 7.798151 3.615651 2.348522 4.944302 5.058932 30 C 6.863500 2.344520 3.606829 4.793038 4.637327 31 C 5.543788 1.354142 4.062138 3.677473 3.626831 32 H 8.053008 6.876824 6.619324 4.733876 3.122419 33 H 6.741872 3.354774 4.852947 4.236802 2.134843 34 H 4.181188 4.770744 5.748196 0.973760 3.183632 35 H 2.831889 2.246962 6.200327 3.357538 4.126198 36 H 2.453792 7.148866 10.638362 6.086180 6.859397 37 H 4.418926 8.628416 11.412563 6.622080 7.290713 38 H 6.772907 10.727117 12.768304 8.038038 8.804854 39 H 7.120561 9.733223 9.916296 5.859262 7.478696 40 H 4.917202 7.348776 8.096196 3.682601 5.626360 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830676 4.506544 2.587024 5.986981 6.021172 43 H 7.284439 2.556015 4.507962 5.759128 5.368628 44 H 4.099386 2.295436 6.129114 3.358713 2.079731 45 H 3.528887 3.834574 6.740002 2.710516 2.046093 46 H 4.207822 4.674342 5.550707 2.576376 5.129767 47 H 3.481431 4.403170 6.597185 3.915381 5.940056 48 H 4.618355 3.532676 4.883506 3.300184 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464717 6.428678 0.000000 9 N 9.207781 11.315640 7.629617 0.000000 10 C 1.319421 1.359553 5.750855 10.006836 0.000000 11 C 2.202126 1.319630 5.653484 11.360842 2.087867 12 C 2.432790 3.601824 3.346463 10.005926 3.472366 13 C 3.282606 4.360228 2.972075 10.022133 4.254810 14 C 4.611715 5.855510 2.478427 10.051282 5.708334 15 C 5.705194 6.848985 3.166097 10.353198 6.717507 16 C 4.736532 6.420757 1.301190 8.886270 5.995704 17 C 6.081372 8.065475 2.308009 7.753435 7.398740 18 C 5.284363 7.388158 1.381191 6.860739 6.590715 19 C 8.279920 10.440651 6.489054 1.157718 9.161369 20 C 5.670757 7.897850 2.466489 5.386493 6.901274 21 C 6.584492 8.831949 3.731378 4.830817 7.779363 22 C 7.306497 9.560844 4.876783 3.507953 8.398354 23 C 7.221343 9.439937 5.083079 2.596146 8.218919 24 C 6.397056 8.570032 4.250933 3.509539 7.389318 25 C 5.566205 7.756565 2.869542 4.833136 6.686043 26 C 3.978687 4.260552 4.437489 11.381274 4.575080 27 C 4.322956 4.305404 5.222551 11.599602 4.647587 28 C 5.389963 4.840272 6.571125 12.929732 5.466854 29 C 6.083118 5.309310 7.227447 13.990067 6.150522 30 C 5.843925 5.269009 6.685741 13.817506 6.095148 31 C 4.859051 4.763398 5.349150 12.575038 5.355972 32 H 2.099207 2.151594 6.380485 9.735674 1.080589 33 H 3.230348 2.149850 6.130045 12.292427 3.149119 34 H 3.184533 4.939155 1.996287 8.188132 4.300785 35 H 5.108036 6.107518 3.321352 10.945044 6.144379 36 H 6.957259 8.965092 3.350487 7.704956 8.263779 37 H 6.952142 9.151477 4.067918 5.637019 8.172958 38 H 8.139189 10.377364 5.836366 3.485726 9.203264 39 H 6.652218 8.716495 4.893914 3.488759 7.522168 40 H 5.146861 7.227921 2.520391 5.649502 6.236755 41 H 4.117550 4.374751 4.992364 10.825833 4.447749 42 H 7.020235 6.016810 8.302770 15.001204 6.959639 43 H 6.640600 5.952163 7.431855 14.707592 6.870599 44 H 3.261988 3.974659 4.036347 10.907606 4.128459 45 H 2.514255 4.194641 2.729282 9.137441 3.750336 46 H 5.575812 6.859400 2.970284 9.616390 6.573426 47 H 6.619098 7.851087 3.465969 10.531818 7.694373 48 H 6.029979 6.829786 4.171011 11.311887 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956441 2.519247 1.506547 2.483372 17 C 7.214466 4.761982 4.812058 3.914128 4.678567 18 C 6.674036 4.354088 4.270816 3.670322 4.345711 19 C 10.400509 8.933174 8.942118 8.924769 9.257279 20 C 7.397381 5.332078 5.290031 4.937467 5.477215 21 C 8.384918 6.363235 6.525755 6.143770 6.767201 22 C 9.270138 7.443628 7.596301 7.343458 7.881423 23 C 9.271429 7.635729 7.632742 7.538686 7.920482 24 C 8.389190 6.804437 6.612794 6.601529 6.860776 25 C 7.406386 5.607236 5.355513 5.238503 5.550049 26 C 3.204738 2.505950 1.524018 2.531182 3.008094 27 C 3.581214 3.566356 2.536460 3.624468 3.678047 28 C 4.212661 4.696449 3.806789 4.770071 4.688069 29 C 4.522280 5.052049 4.347541 5.121792 5.142009 30 C 4.224752 4.366844 3.843046 4.414747 4.684286 31 C 3.570039 3.090480 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180794 6.613881 7.562438 33 H 1.081539 2.859105 3.531497 4.813190 5.838041 34 H 4.318454 2.635006 1.931291 2.521940 3.087160 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138201 5.719098 5.870133 4.950114 5.679522 37 H 8.620136 6.508254 6.806806 6.303675 7.044456 38 H 10.108600 8.302755 8.556050 8.275101 8.863069 39 H 8.644014 7.270307 6.963188 7.082452 7.203614 40 H 6.853513 5.127545 4.644042 4.613838 4.771949 41 H 3.884465 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096883 5.430437 6.173879 6.111709 43 H 4.883269 5.043547 4.687996 5.084985 5.401486 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991922 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938568 3.764853 2.455697 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236684 5.761376 10.327933 6.781750 27 C 4.888407 7.255706 6.591165 10.609836 7.425905 28 C 6.138535 8.540381 7.941089 11.958266 8.807421 29 C 6.574914 8.973690 8.563276 12.979134 9.578881 30 C 5.853507 8.176276 7.947071 12.757363 9.094503 31 C 4.505100 6.810734 6.585069 11.495752 7.753088 32 H 6.788917 8.019770 7.120552 8.983487 7.223184 33 H 5.690461 7.598453 7.197690 11.301044 8.072314 34 H 2.504684 4.260987 3.244876 7.134561 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736320 2.724473 4.588994 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405573 40 H 3.774801 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879731 6.994636 42 H 7.640292 10.040521 9.641592 14.004921 10.652593 43 H 6.486262 8.714655 8.629119 13.629438 9.850482 44 H 3.346440 5.072545 4.942843 9.818253 6.063561 45 H 2.568047 3.920108 3.501863 8.053048 4.426048 46 H 2.756480 4.792956 4.176456 8.557159 5.071391 47 H 2.695912 4.495569 4.397025 9.427602 5.582291 48 H 3.437557 5.712122 5.400465 10.232184 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040641 9.090374 9.055531 7.963840 6.747997 27 C 8.745401 9.665196 9.434397 8.229444 7.135676 28 C 10.127240 11.051315 10.803431 9.580457 8.506771 29 C 10.857426 11.880527 11.761686 10.597289 9.443596 30 C 10.304820 11.424992 11.467213 10.398933 9.160056 31 C 8.941148 10.082203 10.179489 9.159745 7.891880 32 H 8.018126 8.471284 8.183274 7.399728 6.885497 33 H 9.083751 10.056187 10.119597 9.224200 8.159514 34 H 5.164901 6.049797 5.881158 4.765440 3.585585 35 H 6.797231 8.069103 8.395335 7.546510 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335568 9.140750 8.776174 7.516135 6.523522 42 H 11.936921 12.950532 12.805817 11.622187 10.488547 43 H 11.010288 12.182484 12.310677 11.291790 10.020974 44 H 7.008325 8.169267 8.490660 7.734530 6.499932 45 H 5.359756 6.452233 6.740483 6.028850 4.845832 46 H 6.428539 7.414045 7.283372 6.127360 4.895877 47 H 6.782576 7.935647 8.076643 7.110030 5.797899 48 H 7.827481 8.928379 8.918388 7.807351 6.525329 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544916 5.476039 6.264513 7.038957 7.092961 33 H 3.034788 3.512278 3.880231 3.869213 3.431272 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019571 4.063754 36 H 7.287579 8.329533 9.607632 10.007329 9.163343 37 H 8.326106 9.169411 10.532891 11.146673 10.470426 38 H 10.063556 10.683269 12.069438 12.867070 12.364920 39 H 8.202693 8.286506 9.589974 10.701471 10.643127 40 H 5.939794 6.211906 7.563696 8.552711 8.362269 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349251 3.698027 4.806168 5.522573 5.295060 47 H 4.008992 4.733384 5.660672 5.994464 5.439581 48 H 2.668672 3.179044 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928646 4.897659 0.000000 35 H 2.794234 7.125438 4.732065 3.525413 0.000000 36 H 7.802123 8.839829 8.525042 5.301010 5.200430 37 H 9.088650 8.481703 9.249773 5.693079 6.803284 38 H 11.008785 9.237519 10.896748 7.073187 8.938341 39 H 9.476060 7.437580 9.508732 5.044920 8.090182 40 H 7.150033 6.496104 7.571649 2.796118 5.628843 41 H 3.371672 5.128920 4.093392 3.183356 4.515383 42 H 3.388311 7.799576 4.631026 6.936517 6.026702 43 H 2.134222 7.888153 3.953948 6.557564 4.531531 44 H 2.794353 5.163903 2.704167 3.625318 2.586074 45 H 4.097226 4.597396 3.802840 2.518763 3.093423 46 H 4.291468 7.307740 6.166825 2.638703 3.062679 47 H 4.444622 8.538648 6.761849 3.911810 2.516201 48 H 3.115902 7.775871 5.644762 3.736522 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872407 10.181838 7.468405 5.552260 42 H 11.069562 12.229785 13.941316 11.687606 9.578413 43 H 9.649589 11.089922 13.089013 11.590447 9.267719 44 H 5.959300 7.005680 8.971315 8.263996 6.072758 45 H 4.826624 5.466968 7.273216 6.602170 4.538036 46 H 5.805936 6.864296 8.441836 6.355379 4.010015 47 H 5.389052 6.971812 8.869953 7.526400 5.130863 48 H 6.710906 8.106940 9.920519 8.073298 5.681894 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486302 6.131790 4.755637 4.373538 47 H 4.898590 6.915769 6.024328 4.920831 4.846718 48 H 3.518230 5.189465 4.628740 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459215271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000069 -0.000003715 -0.000001765 2 9 -0.000001054 -0.000001529 -0.000000382 3 9 0.000001549 0.000003768 0.000001306 4 8 0.000000613 0.000001123 0.000000284 5 7 -0.000002471 0.000000903 0.000001241 6 7 -0.000002632 0.000001788 0.000001681 7 7 -0.000003482 0.000002624 0.000002338 8 7 0.000000769 -0.000001210 -0.000000478 9 7 0.000001280 0.000001211 0.000000293 10 6 -0.000003201 0.000002789 0.000002337 11 6 -0.000003011 0.000001550 0.000001698 12 6 -0.000001663 -0.000000234 0.000000399 13 6 0.000000005 -0.000000040 0.000000109 14 6 0.000000760 -0.000001307 -0.000000920 15 6 0.000002383 -0.000001002 -0.000001248 16 6 0.000000404 -0.000001801 -0.000001151 17 6 0.000000252 -0.000003414 -0.000001638 18 6 0.000000445 -0.000001992 -0.000000978 19 6 0.000000842 0.000000852 -0.000000156 20 6 0.000000524 -0.000001231 -0.000000859 21 6 -0.000000056 -0.000001954 -0.000001074 22 6 0.000000118 -0.000001357 -0.000000628 23 6 0.000001026 -0.000000020 -0.000000196 24 6 0.000001485 0.000000807 -0.000000121 25 6 0.000001234 0.000000167 -0.000000293 26 6 0.000000125 0.000000579 0.000000251 27 6 0.000000874 0.000001935 0.000000632 28 6 0.000000957 0.000002477 0.000000787 29 6 0.000000369 0.000001638 0.000000696 30 6 -0.000000243 0.000000280 0.000000211 31 6 -0.000000473 -0.000000147 -0.000000042 32 1 -0.000003478 0.000003592 0.000002818 33 1 -0.000003049 0.000001107 0.000001488 34 1 0.000000582 0.000000713 0.000000149 35 1 0.000000225 -0.000002081 -0.000001070 36 1 -0.000000171 -0.000004201 -0.000001959 37 1 -0.000000652 -0.000003037 -0.000001191 38 1 -0.000000370 -0.000001871 -0.000000752 39 1 0.000002081 0.000001846 0.000000198 40 1 0.000001820 0.000000655 -0.000000246 41 1 0.000001235 0.000002612 0.000000859 42 1 0.000000515 0.000002081 0.000000827 43 1 -0.000000704 -0.000000401 0.000000056 44 1 -0.000002274 -0.000001091 0.000000207 45 1 -0.000001870 -0.000000756 0.000000247 46 1 0.000002926 -0.000000167 -0.000000994 47 1 0.000002943 -0.000001923 -0.000001839 48 1 0.000002586 -0.000000617 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000079 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 73 76 77 96 105 108 110 112 130 DE= 2.27D-11 DEPred=-3.77D-12 R=-6.03D+00 Trust test=-6.03D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00129 0.00203 0.00279 0.00383 0.00510 Eigenvalues --- 0.00699 0.00885 0.00997 0.01429 0.01590 Eigenvalues --- 0.01714 0.01834 0.01897 0.02042 0.02106 Eigenvalues --- 0.02150 0.02153 0.02177 0.02197 0.02204 Eigenvalues --- 0.02210 0.02217 0.02231 0.02235 0.02250 Eigenvalues --- 0.02265 0.02280 0.02301 0.02381 0.02412 Eigenvalues --- 0.02511 0.02925 0.03445 0.04360 0.04473 Eigenvalues --- 0.04797 0.05074 0.05145 0.05375 0.05534 Eigenvalues --- 0.05662 0.05877 0.06644 0.06857 0.07356 Eigenvalues --- 0.07563 0.08416 0.08715 0.09643 0.12380 Eigenvalues --- 0.14250 0.15162 0.15691 0.15752 0.15913 Eigenvalues --- 0.15960 0.15972 0.15993 0.16002 0.16008 Eigenvalues --- 0.16015 0.16023 0.16100 0.17116 0.17508 Eigenvalues --- 0.18883 0.19700 0.20566 0.21945 0.22057 Eigenvalues --- 0.22733 0.22873 0.23053 0.23807 0.24188 Eigenvalues --- 0.24348 0.24561 0.24647 0.24908 0.24980 Eigenvalues --- 0.25225 0.25754 0.25930 0.26606 0.27231 Eigenvalues --- 0.28106 0.29292 0.29999 0.30429 0.31567 Eigenvalues --- 0.32032 0.33547 0.34306 0.34438 0.34564 Eigenvalues --- 0.34636 0.34754 0.34938 0.35187 0.35413 Eigenvalues --- 0.35422 0.35499 0.35520 0.35580 0.35605 Eigenvalues --- 0.35663 0.35974 0.36055 0.36105 0.36574 Eigenvalues --- 0.37071 0.39977 0.40723 0.42560 0.42732 Eigenvalues --- 0.43370 0.44205 0.45209 0.45857 0.46210 Eigenvalues --- 0.46550 0.46946 0.47103 0.47488 0.47935 Eigenvalues --- 0.48112 0.49196 0.50129 0.51801 0.52320 Eigenvalues --- 0.53423 0.53765 0.54577 0.56289 0.60209 Eigenvalues --- 0.65094 0.67433 1.29734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.28967349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28849864D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89991 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 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0.02514 -0.00000 0.00000 -0.00001 -0.00001 0.02513 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00001 0.00001 -0.02117 D106 3.10764 0.00000 0.00000 0.00001 0.00001 3.10765 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.444405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962881 7.941673 6.658607 2 9 0 -2.021706 10.798229 2.891754 3 9 0 2.340147 9.548695 -0.065743 4 8 0 1.107766 8.410842 4.429579 5 7 0 1.137124 11.162267 5.060803 6 7 0 2.176207 10.890435 5.875362 7 7 0 2.718828 12.534213 4.423087 8 7 0 -0.480997 7.355546 6.489431 9 7 0 3.709352 4.232309 12.047974 10 6 0 3.097582 11.737384 5.457491 11 6 0 1.480053 12.138076 4.199619 12 6 0 -0.086335 10.389908 5.134523 13 6 0 -0.045594 9.171336 4.177173 14 6 0 -1.328667 8.303264 4.362017 15 6 0 -1.298343 7.074241 3.443612 16 6 0 -1.460462 7.856856 5.794858 17 6 0 -2.194792 7.253659 8.031971 18 6 0 -0.875199 7.013588 7.768242 19 6 0 2.936713 4.705261 11.327102 20 6 0 0.108131 6.427786 8.697542 21 6 0 -0.141887 6.379902 10.075006 22 6 0 0.780123 5.813238 10.940714 23 6 0 1.975547 5.291976 10.432116 24 6 0 2.241618 5.342796 9.059761 25 6 0 1.310197 5.908530 8.201740 26 6 0 0.055286 9.666604 2.739409 27 6 0 1.169638 9.361756 1.958933 28 6 0 1.256975 9.855220 0.666152 29 6 0 0.273905 10.652330 0.102163 30 6 0 -0.842618 10.962864 0.871996 31 6 0 -0.929590 10.468172 2.162338 32 1 0 4.074014 11.786651 5.917737 33 1 0 0.802544 12.521143 3.448640 34 1 0 0.991254 7.991042 5.300442 35 1 0 -2.195773 8.921254 4.114672 36 1 0 -2.751485 7.047829 8.934008 37 1 0 -1.055173 6.803797 10.478658 38 1 0 0.585936 5.779202 12.006680 39 1 0 3.170606 4.938279 8.674138 40 1 0 1.505612 5.945871 7.136347 41 1 0 1.963362 8.748340 2.365267 42 1 0 0.385669 11.017453 -0.911591 43 1 0 -1.644751 11.582241 0.488331 44 1 0 -0.932468 11.037418 4.898076 45 1 0 -0.174786 10.048435 6.167496 46 1 0 -0.407998 6.477801 3.652720 47 1 0 -2.184028 6.456679 3.607665 48 1 0 -1.278018 7.380617 2.395345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820260 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664638 4.225886 4.798062 0.000000 5 N 5.453004 3.849091 5.507481 2.823056 0.000000 6 N 5.976529 5.151009 6.092936 3.062717 1.347996 7 N 7.640078 5.275536 5.404286 4.426934 2.188767 8 N 2.555761 5.212402 7.465860 2.807277 4.376119 9 N 9.344696 12.640914 13.299655 9.070189 10.171590 10 C 7.251160 5.802769 5.989173 4.010219 2.081230 11 C 6.587570 3.970896 5.063395 3.752832 1.345897 12 C 4.073230 2.990384 5.799847 2.416511 1.448733 13 C 4.022455 2.864280 4.882264 1.404386 2.478595 14 C 2.841783 2.977722 5.883566 2.439742 3.839574 15 C 3.722810 3.833522 5.628242 2.923696 5.025810 16 C 1.735085 4.170693 7.187043 2.960858 4.267556 17 C 1.717396 6.246260 9.560640 5.022269 5.933525 18 C 2.539891 6.278386 8.839488 4.126880 5.347076 19 C 8.189897 11.526720 12.394017 8.040659 9.175945 20 C 3.985000 7.572593 9.566459 4.811163 6.058054 21 C 4.697756 8.640280 10.910386 6.128392 7.046213 22 C 6.072623 9.873507 11.727293 7.017818 7.956942 23 C 6.756355 10.156472 11.333915 6.819884 8.000893 24 C 6.293370 9.272648 10.048588 5.668960 7.146875 25 C 4.977361 7.950263 9.091912 4.531196 6.123496 26 C 5.238782 2.370164 3.619858 2.354003 2.965847 27 C 6.417264 3.621917 2.346136 2.648047 3.586711 28 C 7.574850 4.073367 1.342717 4.033841 4.586468 29 C 7.798166 3.615651 2.348523 4.944302 5.058981 30 C 6.863526 2.344520 3.606829 4.793038 4.637374 31 C 5.543817 1.354143 4.062138 3.677473 3.626868 32 H 8.052989 6.876871 6.619425 4.733849 3.122421 33 H 6.741948 3.354839 4.852891 4.236741 2.134843 34 H 4.181176 4.770745 5.748194 0.973760 3.183610 35 H 2.831897 2.246967 6.200332 3.357537 4.126197 36 H 2.453791 7.148910 10.638353 6.086173 6.859417 37 H 4.418925 8.628487 11.412583 6.622103 7.290788 38 H 6.772906 10.727176 12.768309 8.038053 8.804908 39 H 7.120562 9.733195 9.916205 5.859205 7.478588 40 H 4.917203 7.348736 8.096104 3.682521 5.626230 41 H 6.584174 4.512205 2.586957 2.259941 3.711553 42 H 8.830691 4.506544 2.587024 5.986981 6.021224 43 H 7.284470 2.556014 4.507962 5.759128 5.368678 44 H 4.099474 2.295426 6.129095 3.358711 2.079730 45 H 3.528896 3.834552 6.740022 2.710536 2.046094 46 H 4.207815 4.674315 5.550644 2.576373 5.129749 47 H 3.481389 4.403173 6.597169 3.915380 5.940052 48 H 4.618328 3.532643 4.883506 3.300218 5.219047 6 7 8 9 10 6 N 0.000000 7 N 2.259546 0.000000 8 N 4.464667 6.428627 0.000000 9 N 9.207731 11.315549 7.629616 0.000000 10 C 1.319421 1.359552 5.750794 10.006742 0.000000 11 C 2.202125 1.319631 5.653454 11.360792 2.087869 12 C 2.432790 3.601823 3.346473 10.005952 3.472367 13 C 3.282613 4.360211 2.972071 10.022131 4.254806 14 C 4.611703 5.855499 2.478428 10.051281 5.708321 15 C 5.705195 6.848965 3.166102 10.353195 6.717498 16 C 4.736501 6.420739 1.301190 8.886269 5.995672 17 C 6.081343 8.065479 2.308009 7.753436 7.398714 18 C 5.284318 7.388125 1.381191 6.860738 6.590662 19 C 8.279868 10.440564 6.489053 1.157718 9.161276 20 C 5.670704 7.897795 2.466489 5.386493 6.901202 21 C 6.584488 8.831954 3.731383 4.830818 7.779346 22 C 7.306488 9.560833 4.876788 3.507954 8.398325 23 C 7.221289 9.439857 5.083079 2.596146 8.218829 24 C 6.396950 8.569886 4.250928 3.509536 7.389167 25 C 5.566092 7.756425 2.869535 4.833134 6.685895 26 C 3.978727 4.260564 4.437483 11.381263 4.575114 27 C 4.323015 4.305406 5.222536 11.599574 4.647633 28 C 5.390039 4.840307 6.571110 12.929700 5.466929 29 C 6.083196 5.309379 7.227437 13.990045 6.150612 30 C 5.843991 5.269087 6.685738 13.817500 6.095230 31 C 4.859098 4.763450 5.349150 12.575038 5.356029 32 H 2.099207 2.151594 6.380411 9.735546 1.080589 33 H 3.230347 2.149851 6.130031 12.292390 3.149121 34 H 3.184513 4.939095 1.996265 8.188121 4.300740 35 H 5.108024 6.107527 3.321352 10.945044 6.144376 36 H 6.957233 8.965107 3.350487 7.704957 8.263758 37 H 6.952177 9.151540 4.067928 5.637021 8.172991 38 H 8.139209 10.377393 5.836372 3.485730 9.203270 39 H 6.652078 8.716292 4.893907 3.488755 7.521967 40 H 5.146697 7.227719 2.520377 5.649499 6.236550 41 H 4.117601 4.374720 4.992343 10.825795 4.447773 42 H 7.020320 6.016890 8.302758 15.001179 6.959740 43 H 6.640664 5.952257 7.431855 14.707592 6.870687 44 H 3.261986 3.974666 4.036387 10.907660 4.128462 45 H 2.514255 4.194646 2.729297 9.137498 3.750340 46 H 5.575804 6.859345 2.970302 9.616398 6.573394 47 H 6.619085 7.851071 3.465956 10.531789 7.694356 48 H 6.030009 6.829792 4.171021 11.311895 6.892317 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336113 1.550192 0.000000 14 C 4.756160 2.548379 1.560125 0.000000 15 C 5.825243 3.914306 2.550549 1.534564 0.000000 16 C 5.433255 2.956453 2.519248 1.506547 2.483370 17 C 7.214495 4.762021 4.812068 3.914129 4.678552 18 C 6.674029 4.354115 4.270819 3.670323 4.345705 19 C 10.400462 8.933200 8.942117 8.924769 9.257277 20 C 7.397358 5.332104 5.290032 4.937468 5.477213 21 C 8.384952 6.363301 6.525780 6.143778 6.767191 22 C 9.270158 7.443689 7.596322 7.343465 7.881414 23 C 9.271387 7.635755 7.632742 7.538686 7.920481 24 C 8.389087 6.804425 6.612770 6.601523 6.860784 25 C 7.406285 5.607216 5.355484 5.238495 5.550058 26 C 3.204738 2.505952 1.524019 2.531181 3.008083 27 C 3.581198 3.566362 2.536461 3.624464 3.678033 28 C 4.212669 4.696457 3.806790 4.770065 4.688046 29 C 4.522320 5.052057 4.347543 5.121787 5.141981 30 C 4.224807 4.366850 3.843048 4.414744 4.684260 31 C 3.570080 3.090483 2.553976 3.112021 3.646425 32 H 3.131144 4.457895 5.180792 6.613865 7.562429 33 H 1.081540 2.859104 3.531474 4.813192 5.838022 34 H 4.318405 2.635011 1.931290 2.521935 3.087167 35 H 4.885371 2.765278 2.165575 1.093144 2.160361 36 H 8.138241 5.719143 5.870145 4.950114 5.679504 37 H 8.620222 6.508349 6.806849 6.303689 7.044440 38 H 10.108656 8.302836 8.556084 8.275111 8.863056 39 H 8.643863 7.270268 6.963147 7.082441 7.203627 40 H 6.853351 5.127481 4.643983 4.613821 4.771968 41 H 3.884423 3.816383 2.738217 3.875894 3.821539 42 H 5.345833 6.096892 5.430438 6.173873 6.111679 43 H 4.883340 5.043552 4.687998 5.084982 5.401458 44 H 2.742179 1.091383 2.188266 2.814237 4.237464 45 H 3.313251 1.091540 2.178848 2.763479 4.186617 46 H 5.991873 4.195686 2.767944 2.164035 1.091870 47 H 6.786322 4.711889 3.502370 2.170384 1.092123 48 H 5.787553 4.240169 2.810775 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715898 3.025205 2.502092 3.721551 1.400788 22 C 5.972975 4.402922 3.774322 2.455155 2.420963 23 C 6.315769 5.196213 4.264613 1.438428 2.790350 24 C 5.539448 4.938572 3.764853 2.455696 2.420779 25 C 4.155190 3.758077 2.486972 3.723077 1.400146 26 C 3.861146 6.236695 5.761377 10.327924 6.781747 27 C 4.888401 7.255704 6.591154 10.609811 7.425889 28 C 6.138529 8.540380 7.941078 11.958238 8.807405 29 C 6.574913 8.973699 8.563273 12.979115 9.578873 30 C 5.853511 8.176296 7.947079 12.757358 9.094506 31 C 4.505108 6.810757 6.585079 11.495753 7.753095 32 H 6.788874 8.019721 7.120479 8.983361 7.223087 33 H 5.690475 7.598509 7.197705 11.301011 8.072310 34 H 2.504669 4.260971 3.244858 7.134550 3.842391 35 H 2.120531 4.257476 4.328011 9.804905 5.703338 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817798 2.736309 2.724474 4.588993 2.160331 38 H 6.862297 5.069989 4.650051 2.672326 3.405781 39 H 6.185074 5.878849 4.636388 2.673428 3.405574 40 H 3.774792 4.025599 2.684692 4.598868 2.150006 41 H 4.927414 7.185809 6.344993 9.879696 6.994610 42 H 7.640290 10.040529 9.641588 14.004899 10.652583 43 H 6.486269 8.714681 8.629131 13.629439 9.850490 44 H 3.346486 5.072631 4.942908 9.818307 6.063621 45 H 2.568042 3.920136 3.501895 8.053103 4.426091 46 H 2.756488 4.792956 4.176466 8.557168 5.071403 47 H 2.695896 4.495529 4.396997 9.427575 5.582265 48 H 3.437554 5.712105 5.400463 10.232193 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040663 9.090392 9.055524 7.963807 6.747961 27 C 8.745409 9.665199 9.434374 8.229394 7.135626 28 C 10.127249 11.051317 10.803406 9.580405 8.506719 29 C 10.857445 11.880541 11.761671 10.597245 9.443552 30 C 10.304851 11.425017 11.467211 10.398902 9.160025 31 C 8.941182 10.082232 10.179492 9.159721 7.891854 32 H 8.018082 8.471226 8.183153 7.399544 6.885322 33 H 9.083805 10.056225 10.119572 9.224114 8.159432 34 H 5.164905 6.049799 5.881145 4.765406 3.585542 35 H 6.797242 8.069112 8.395336 7.546503 6.170288 36 H 2.925407 4.245391 5.260436 5.277692 4.281528 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140742 8.776141 7.516076 6.523462 42 H 11.936938 12.950543 12.805799 11.622140 10.488501 43 H 11.010325 12.182517 12.310680 11.291765 10.020947 44 H 7.008429 8.169363 8.490716 7.734543 6.499941 45 H 5.359837 6.452314 6.740536 6.028868 4.845837 46 H 6.428542 7.414050 7.283384 6.127381 4.895901 47 H 6.782531 7.935605 8.076616 7.110023 5.797896 48 H 7.827478 8.928379 8.918397 7.807368 6.525345 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544957 5.476098 6.264606 7.039064 7.093053 33 H 3.034764 3.512223 3.880192 3.869215 3.431310 34 H 3.200380 3.616124 5.002240 5.883804 5.639676 35 H 2.741197 4.020850 4.968505 5.019577 4.063760 36 H 7.287592 8.329533 9.607634 10.007342 9.163368 37 H 8.326149 9.169440 10.532923 11.146717 10.470481 38 H 10.063587 10.683286 12.069456 12.867099 12.364963 39 H 8.202639 8.286435 9.589897 10.701402 10.643074 40 H 5.939728 6.211824 7.563614 8.552637 8.362207 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741283 3.983121 4.909219 4.960283 4.027773 45 H 3.456951 4.471130 5.687887 6.111814 5.415210 46 H 3.349214 3.697978 4.806108 5.522512 5.295008 47 H 4.008991 4.733376 5.660660 5.994452 5.439574 48 H 2.668673 3.179054 3.942075 4.286170 3.916970 31 32 33 34 35 31 C 0.000000 32 H 6.393549 0.000000 33 H 2.978179 4.163945 0.000000 34 H 4.435483 4.928601 4.897611 0.000000 35 H 2.794241 7.125431 4.732093 3.525406 0.000000 36 H 7.802151 8.839783 8.525113 5.300995 5.200436 37 H 9.088707 8.481709 9.249882 5.693095 6.803301 38 H 11.008829 9.237497 10.896822 7.073199 8.938354 39 H 9.476015 7.437345 9.508595 5.044875 8.090170 40 H 7.149978 6.495877 7.571505 2.796040 5.628826 41 H 3.371672 5.128960 4.093316 3.183354 4.515387 42 H 3.388311 7.799697 4.631034 6.936516 6.026708 43 H 2.134222 7.888251 3.954013 6.557564 4.531536 44 H 2.794336 5.163906 2.704177 3.625329 2.586080 45 H 4.097218 4.597399 3.802846 2.518789 3.093382 46 H 4.291428 7.307710 6.166769 2.638711 3.062679 47 H 4.444621 8.538625 6.761850 3.911800 2.516212 48 H 3.115877 7.775901 5.644747 3.736550 2.484336 36 37 38 39 40 36 H 0.000000 37 H 2.307157 0.000000 38 H 4.710531 2.465336 0.000000 39 H 6.291971 4.959199 4.300407 0.000000 40 H 4.750660 4.297056 4.959206 2.480373 0.000000 41 H 8.262559 8.872424 10.181843 7.468324 5.552169 42 H 11.069574 12.229828 13.941345 11.687534 9.578336 43 H 9.649622 11.089984 13.089063 11.590399 9.267663 44 H 5.959395 7.005819 8.971434 8.263980 6.072721 45 H 4.826655 5.467072 7.273315 6.602167 4.538000 46 H 5.805933 6.864294 8.441836 6.355406 4.010052 47 H 5.389007 6.971754 8.869900 7.526407 5.130884 48 H 6.710884 8.106931 9.920515 8.073322 5.681919 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476698 5.957358 4.500003 0.000000 45 H 4.551799 7.167048 6.063520 1.778650 0.000000 46 H 3.526504 6.486238 6.131739 4.755637 4.373547 47 H 4.898582 6.915755 6.024321 4.920846 4.846700 48 H 3.518255 5.189437 4.628697 4.444689 4.750105 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363013 0.0722636 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458728152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000041 -0.000011 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2930 2770. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000081 -0.000003185 -0.000001577 2 9 -0.000000902 -0.000001627 -0.000000531 3 9 0.000001592 0.000003809 0.000001183 4 8 0.000000781 0.000001006 0.000000197 5 7 -0.000000696 0.000001385 0.000000883 6 7 -0.000002959 0.000000648 0.000002449 7 7 -0.000004239 0.000003295 0.000001899 8 7 0.000000179 -0.000000764 -0.000000658 9 7 0.000000882 0.000001526 0.000000111 10 6 -0.000004524 0.000002493 0.000001873 11 6 -0.000002338 0.000002127 0.000001890 12 6 -0.000002466 -0.000000547 0.000000658 13 6 0.000000203 0.000000443 -0.000000258 14 6 0.000000514 -0.000001699 -0.000000900 15 6 0.000002478 -0.000000838 -0.000001195 16 6 0.000000860 -0.000002430 -0.000001176 17 6 0.000000029 -0.000003678 -0.000001939 18 6 0.000000560 -0.000001993 -0.000000572 19 6 0.000001807 0.000000191 0.000000458 20 6 0.000000765 -0.000001265 -0.000001025 21 6 0.000000124 -0.000002049 -0.000000889 22 6 -0.000000400 -0.000000932 -0.000000769 23 6 0.000000752 0.000000190 -0.000000544 24 6 0.000001433 0.000000749 -0.000000220 25 6 0.000001079 0.000000187 -0.000000314 26 6 -0.000000043 0.000000548 0.000000238 27 6 0.000000914 0.000001887 0.000000657 28 6 0.000000947 0.000002326 0.000001238 29 6 0.000000469 0.000001826 0.000000418 30 6 -0.000000184 0.000000310 0.000000367 31 6 -0.000000524 -0.000000161 0.000000267 32 1 -0.000003507 0.000003596 0.000002698 33 1 -0.000002801 0.000000941 0.000001537 34 1 0.000000752 0.000000748 0.000000228 35 1 0.000000077 -0.000002106 -0.000000963 36 1 -0.000000219 -0.000004160 -0.000002020 37 1 -0.000000586 -0.000003044 -0.000001088 38 1 -0.000000310 -0.000001817 -0.000000641 39 1 0.000002154 0.000001731 0.000000141 40 1 0.000001892 0.000000537 -0.000000214 41 1 0.000001220 0.000002626 0.000000829 42 1 0.000000468 0.000002073 0.000000849 43 1 -0.000000735 -0.000000392 -0.000000006 44 1 -0.000002282 -0.000001087 0.000000347 45 1 -0.000001451 -0.000000654 0.000000216 46 1 0.000002792 -0.000000144 -0.000001012 47 1 0.000002875 -0.000001941 -0.000001926 48 1 0.000002651 -0.000000683 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004524 RMS 0.000001615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001341 RMS 0.000000220 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 34 38 39 40 58 65 73 76 77 78 89 96 103 105 108 110 112 114 131 DE= 4.55D-11 DEPred=-5.44D-11 R=-8.35D-01 Trust test=-8.35D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00185 0.00238 0.00354 0.00429 0.00459 Eigenvalues --- 0.00708 0.00964 0.00970 0.01460 0.01612 Eigenvalues --- 0.01708 0.01833 0.01918 0.02047 0.02106 Eigenvalues --- 0.02150 0.02153 0.02180 0.02199 0.02204 Eigenvalues --- 0.02211 0.02218 0.02233 0.02235 0.02254 Eigenvalues --- 0.02262 0.02276 0.02299 0.02361 0.02416 Eigenvalues --- 0.02512 0.02951 0.03425 0.04150 0.04516 Eigenvalues --- 0.04651 0.05051 0.05209 0.05456 0.05542 Eigenvalues --- 0.05661 0.05875 0.06375 0.06850 0.07184 Eigenvalues --- 0.07424 0.08564 0.08820 0.09519 0.12407 Eigenvalues --- 0.14398 0.15254 0.15670 0.15745 0.15908 Eigenvalues --- 0.15959 0.15975 0.15995 0.15997 0.16009 Eigenvalues --- 0.16012 0.16024 0.16107 0.17296 0.17614 Eigenvalues --- 0.18875 0.19639 0.20719 0.21972 0.22068 Eigenvalues --- 0.22762 0.22847 0.22900 0.23749 0.24238 Eigenvalues --- 0.24396 0.24546 0.24639 0.24901 0.24985 Eigenvalues --- 0.25128 0.25438 0.25896 0.26424 0.27306 Eigenvalues --- 0.28455 0.29292 0.29867 0.30399 0.31250 Eigenvalues --- 0.32963 0.33728 0.34307 0.34434 0.34526 Eigenvalues --- 0.34623 0.34757 0.34837 0.35117 0.35412 Eigenvalues --- 0.35471 0.35498 0.35520 0.35571 0.35634 Eigenvalues --- 0.35680 0.35974 0.36036 0.36291 0.36533 Eigenvalues --- 0.37497 0.39583 0.40539 0.42540 0.42667 Eigenvalues --- 0.43339 0.43836 0.45152 0.45847 0.46237 Eigenvalues --- 0.46748 0.46852 0.46948 0.47223 0.47941 Eigenvalues --- 0.48154 0.49305 0.49657 0.50209 0.52050 Eigenvalues --- 0.53303 0.53755 0.54265 0.56037 0.60442 Eigenvalues --- 0.64812 0.69464 1.29372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.85942110D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40877 0.59123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89991 -0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78690 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90477 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93138 0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92784 -0.00000 -0.00000 0.00000 -0.00000 1.92784 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 -0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 -0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11106 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10540 0.00000 -0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 -0.00000 0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 -0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 -0.00000 0.00000 -0.00000 2.12978 A68 2.04700 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 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D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 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 0.000035 0.000004 NO Predicted change in Energy=-8.816257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962882 7.941659 6.658594 2 9 0 -2.021695 10.798234 2.891782 3 9 0 2.340145 9.548732 -0.065747 4 8 0 1.107772 8.410809 4.429559 5 7 0 1.137137 11.162249 5.060786 6 7 0 2.176250 10.890413 5.875306 7 7 0 2.718792 12.534246 4.423061 8 7 0 -0.480998 7.355528 6.489427 9 7 0 3.709341 4.232349 12.048012 10 6 0 3.097594 11.737394 5.457430 11 6 0 1.480018 12.138091 4.199621 12 6 0 -0.086312 10.389873 5.134534 13 6 0 -0.045585 9.171313 4.177169 14 6 0 -1.328662 8.303246 4.362010 15 6 0 -1.298344 7.074226 3.443600 16 6 0 -1.460460 7.856836 5.794849 17 6 0 -2.194799 7.253644 8.031960 18 6 0 -0.875205 7.013572 7.768238 19 6 0 2.936704 4.705287 11.327129 20 6 0 0.108123 6.427777 8.697544 21 6 0 -0.141889 6.379923 10.075010 22 6 0 0.780121 5.813271 10.940726 23 6 0 1.975538 5.291988 10.432134 24 6 0 2.241603 5.342777 9.059776 25 6 0 1.310182 5.908501 8.201748 26 6 0 0.055290 9.666600 2.739411 27 6 0 1.169639 9.361760 1.958928 28 6 0 1.256976 9.855248 0.666157 29 6 0 0.273909 10.652374 0.102184 30 6 0 -0.842611 10.962898 0.872024 31 6 0 -0.929583 10.468183 2.162358 32 1 0 4.074040 11.786666 5.917645 33 1 0 0.802480 12.521164 3.448672 34 1 0 0.991269 7.991011 5.300424 35 1 0 -2.195765 8.921241 4.114667 36 1 0 -2.751496 7.047815 8.933995 37 1 0 -1.055169 6.803834 10.478658 38 1 0 0.585938 5.779260 12.006694 39 1 0 3.170585 4.938243 8.674158 40 1 0 1.505594 5.945818 7.136354 41 1 0 1.963362 8.748335 2.365250 42 1 0 0.385672 11.017515 -0.911563 43 1 0 -1.644742 11.582286 0.488373 44 1 0 -0.932459 11.037376 4.898122 45 1 0 -0.174724 10.048386 6.167506 46 1 0 -0.408014 6.477770 3.652720 47 1 0 -2.184043 6.456680 3.607634 48 1 0 -1.277995 7.380607 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820241 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664646 4.225887 4.798061 0.000000 5 N 5.453012 3.849065 5.507451 2.823072 0.000000 6 N 5.976568 5.150985 6.092872 3.062722 1.347996 7 N 7.640083 5.275487 5.404264 4.426981 2.188767 8 N 2.555761 5.212391 7.465876 2.807288 4.376129 9 N 9.344698 12.640893 13.299692 9.070200 10.171582 10 C 7.251190 5.802731 5.989111 4.010246 2.081228 11 C 6.587560 3.970851 5.063394 3.752875 1.345897 12 C 4.073225 2.990385 5.799840 2.416510 1.448734 13 C 4.022455 2.864280 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883571 2.439743 3.839577 15 C 3.722810 3.833532 5.628259 2.923690 5.025812 16 C 1.735085 4.170684 7.187051 2.960865 4.267566 17 C 1.717396 6.246240 9.560649 5.022281 5.933538 18 C 2.539891 6.278369 8.839504 4.126893 5.347087 19 C 8.189898 11.526699 12.394050 8.040669 9.175939 20 C 3.985000 7.572575 9.566481 4.811176 6.058061 21 C 4.697756 8.640248 10.910398 6.128398 7.046204 22 C 6.072623 9.873475 11.727310 7.017824 7.956929 23 C 6.756356 10.156452 11.333945 6.819895 8.000891 24 C 6.293371 9.272641 10.048629 5.668977 7.146889 25 C 4.977362 7.950259 9.091951 4.531216 6.123517 26 C 5.238776 2.370164 3.619858 2.354003 2.965829 27 C 6.417264 3.621917 2.346136 2.648047 3.586689 28 C 7.574849 4.073366 1.342717 4.033840 4.586435 29 C 7.798160 3.615651 2.348522 4.944301 5.058939 30 C 6.863514 2.344520 3.606829 4.793038 4.637334 31 C 5.543805 1.354142 4.062138 3.677473 3.626837 32 H 8.053034 6.876832 6.619345 4.733873 3.122419 33 H 6.741915 3.354784 4.852928 4.236787 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183623 35 H 2.831892 2.246964 6.200330 3.357538 4.126196 36 H 2.453791 7.148887 10.638362 6.086185 6.859430 37 H 4.418925 8.628446 11.412585 6.622105 7.290769 38 H 6.772906 10.727136 12.768320 8.038055 8.804886 39 H 7.120563 9.733197 9.916258 5.859226 7.478611 40 H 4.917206 7.348748 8.096155 3.682551 5.626269 41 H 6.584179 4.512206 2.586957 2.259940 3.711542 42 H 8.830685 4.506544 2.587024 5.986981 6.021180 43 H 7.284456 2.556015 4.507961 5.759128 5.368635 44 H 4.099432 2.295435 6.129111 3.358713 2.079731 45 H 3.528922 3.834571 6.740005 2.710519 2.046093 46 H 4.207803 4.674334 5.550692 2.576378 5.129765 47 H 3.481395 4.403168 6.597180 3.915383 5.940056 48 H 4.618334 3.532665 4.883505 3.300193 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464697 6.428658 0.000000 9 N 9.207741 11.315590 7.629617 0.000000 10 C 1.319421 1.359553 5.750833 10.006783 0.000000 11 C 2.202126 1.319630 5.653468 11.360805 2.087867 12 C 2.432790 3.601824 3.346455 10.005912 3.472366 13 C 3.282609 4.360224 2.972070 10.022127 4.254810 14 C 4.611714 5.855507 2.478429 10.051285 5.708332 15 C 5.705198 6.848981 3.166109 10.353217 6.717508 16 C 4.736531 6.420757 1.301190 8.886271 5.995702 17 C 6.081391 8.065500 2.308009 7.753436 7.398760 18 C 5.284360 7.388156 1.381191 6.860739 6.590709 19 C 8.279882 10.440606 6.489054 1.157718 9.161320 20 C 5.670740 7.897832 2.466489 5.386494 6.901254 21 C 6.584512 8.831971 3.731380 4.830817 7.779382 22 C 7.306505 9.560853 4.876785 3.507953 8.398360 23 C 7.221310 9.439898 5.083080 2.596146 8.218877 24 C 6.396983 8.569951 4.250931 3.509539 7.389232 25 C 5.566134 7.756491 2.869539 4.833136 6.685964 26 C 3.978696 4.260552 4.437486 11.381267 4.575087 27 C 4.322969 4.305402 5.222546 11.599593 4.647597 28 C 5.389979 4.840275 6.571121 12.929723 5.466868 29 C 6.083133 5.309319 7.227444 13.990058 6.150538 30 C 5.843937 5.269021 6.685739 13.817499 6.095162 31 C 4.859060 4.763405 5.349148 12.575032 5.355983 32 H 2.099207 2.151594 6.380461 9.735611 1.080589 33 H 3.230347 2.149850 6.130033 12.292394 3.149119 34 H 3.184525 4.939138 1.996281 8.188126 4.300772 35 H 5.108033 6.107518 3.321351 10.945043 6.144378 36 H 6.957285 8.965127 3.350487 7.704958 8.263807 37 H 6.952196 9.151538 4.067923 5.637018 8.173015 38 H 8.139219 10.377397 5.836369 3.485727 9.203294 39 H 6.652112 8.716375 4.893912 3.488759 7.522042 40 H 5.146750 7.227807 2.520386 5.649502 6.236634 41 H 4.117562 4.374744 4.992359 10.825824 4.447756 42 H 7.020251 6.016821 8.302767 15.001196 6.959656 43 H 6.640612 5.952178 7.431853 14.707585 6.870614 44 H 3.261987 3.974661 4.036345 10.907596 4.128459 45 H 2.514252 4.194641 2.729272 9.137429 3.750335 46 H 5.575816 6.859390 2.970302 9.616416 6.573424 47 H 6.619099 7.851083 3.465980 10.531838 7.694372 48 H 6.029988 6.829785 4.171023 11.311908 6.892300 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336126 1.550192 0.000000 14 C 4.756163 2.548380 1.560126 0.000000 15 C 5.825254 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956447 2.519249 1.506547 2.483371 17 C 7.214495 4.762009 4.812068 3.914128 4.678554 18 C 6.674039 4.354096 4.270819 3.670323 4.345713 19 C 10.400475 8.933162 8.942112 8.924772 9.257297 20 C 7.397371 5.332077 5.290029 4.937469 5.477224 21 C 8.384943 6.363260 6.525769 6.143775 6.767203 22 C 9.270151 7.443645 7.596311 7.343463 7.881429 23 C 9.271401 7.635719 7.632738 7.538688 7.920497 24 C 8.389125 6.804402 6.612774 6.601529 6.860800 25 C 7.406325 5.607200 5.355491 5.238501 5.550072 26 C 3.204735 2.505951 1.524018 2.531182 3.008091 27 C 3.581208 3.566357 2.536460 3.624467 3.678043 28 C 4.212658 4.696450 3.806789 4.770069 4.688063 29 C 4.522283 5.052051 4.347542 5.121791 5.142002 30 C 4.224758 4.366845 3.843047 4.414747 4.684278 31 C 3.570044 3.090481 2.553975 3.112022 3.646438 32 H 3.131142 4.457894 5.180795 6.613879 7.562440 33 H 1.081539 2.859105 3.531490 4.813188 5.838032 34 H 4.318439 2.635002 1.931290 2.521942 3.087170 35 H 4.885358 2.765285 2.165576 1.093144 2.160361 36 H 8.138238 5.719131 5.870144 4.950113 5.679506 37 H 8.620195 6.508303 6.806833 6.303683 7.044450 38 H 10.108634 8.302785 8.556068 8.275107 8.863071 39 H 8.643917 7.270253 6.963156 7.082449 7.203644 40 H 6.853415 5.127482 4.644002 4.613834 4.771982 41 H 3.884454 3.816379 2.738217 3.875897 3.821545 42 H 5.345792 6.096885 5.430437 6.173878 6.111701 43 H 4.883279 5.043548 4.687997 5.084985 5.401478 44 H 2.742175 1.091383 2.188267 2.814225 4.237460 45 H 3.313247 1.091540 2.178847 2.763495 4.186623 46 H 5.991911 4.195690 2.767955 2.164035 1.091870 47 H 6.786326 4.711889 3.502371 2.170383 1.092123 48 H 5.787550 4.240166 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715896 3.025207 2.502091 3.721552 1.400788 22 C 5.972973 4.402924 3.774322 2.455155 2.420963 23 C 6.315769 5.196214 4.264613 1.438428 2.790350 24 C 5.539451 4.938571 3.764853 2.455697 2.420779 25 C 4.155193 3.758076 2.486972 3.723078 1.400146 26 C 3.861146 6.236693 5.761378 10.327927 6.781749 27 C 4.888406 7.255709 6.591165 10.609828 7.425902 28 C 6.138534 8.540384 7.941088 11.958258 8.807418 29 C 6.574915 8.973697 8.563277 12.979126 9.578879 30 C 5.853509 8.176287 7.947075 12.757356 9.094503 31 C 4.505104 6.810747 6.585073 11.495747 7.753088 32 H 6.788913 8.019786 7.120544 8.983429 7.223159 33 H 5.690466 7.598485 7.197697 11.301015 8.072308 34 H 2.504683 4.260989 3.244875 7.134556 3.842405 35 H 2.120529 4.257472 4.328009 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817793 2.736314 2.724473 4.588993 2.160332 38 H 6.862294 5.069991 4.650051 2.672326 3.405782 39 H 6.185077 5.878847 4.636389 2.673430 3.405573 40 H 3.774799 4.025597 2.684694 4.598869 2.150006 41 H 4.927422 7.185820 6.345009 9.879723 6.994630 42 H 7.640293 10.040527 9.641593 14.004913 10.652590 43 H 6.486265 8.714667 8.629124 13.629432 9.850482 44 H 3.346452 5.072581 4.942858 9.818244 6.063565 45 H 2.568051 3.920138 3.501873 8.053037 4.426049 46 H 2.756481 4.792946 4.176463 8.557184 5.071405 47 H 2.695908 4.495545 4.397023 9.427621 5.582298 48 H 3.437556 5.712110 5.400468 10.232204 6.522811 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040654 9.090384 9.055526 7.963820 6.747976 27 C 8.745412 9.665205 9.434390 8.229421 7.135653 28 C 10.127251 11.051323 10.803424 9.580435 8.506749 29 C 10.857438 11.880537 11.761681 10.597268 9.443576 30 C 10.304834 11.425002 11.467209 10.398914 9.160038 31 C 8.941163 10.082214 10.179485 9.159727 7.891862 32 H 8.018142 8.471286 8.183224 7.399630 6.885409 33 H 9.083778 10.056202 10.119574 9.224143 8.159461 34 H 5.164912 6.049805 5.881153 4.765418 3.585559 35 H 6.797234 8.069105 8.395334 7.546506 6.170292 36 H 2.925413 4.245395 5.260437 5.277690 4.281525 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335578 9.140757 8.776166 7.516111 6.523497 42 H 11.936933 12.950541 12.805811 11.622166 10.488526 43 H 11.010302 12.182495 12.310673 11.291772 10.020957 44 H 7.008355 8.169288 8.490655 7.734501 6.499904 45 H 5.359784 6.452252 6.740475 6.028816 4.845796 46 H 6.428546 7.414057 7.283395 6.127392 4.895908 47 H 6.782568 7.935646 8.076659 7.110062 5.797930 48 H 7.827485 8.928387 8.918405 7.807375 6.525350 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544925 5.476052 6.264531 7.038977 7.092978 33 H 3.034778 3.512260 3.880215 3.869205 3.431272 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741193 4.020847 4.968502 5.019575 4.063757 36 H 7.287589 8.329538 9.607637 10.007338 9.163356 37 H 8.326132 9.169435 10.532916 11.146699 10.470454 38 H 10.063574 10.683286 12.069455 12.867088 12.364939 39 H 8.202660 8.286470 9.589938 10.701437 10.643096 40 H 5.939756 6.211864 7.563657 8.552676 8.362236 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983135 4.909235 4.960300 4.027789 45 H 3.456949 4.471117 5.687874 6.111808 5.415213 46 H 3.349242 3.698015 4.806153 5.522557 5.295047 47 H 4.008991 4.733382 5.660668 5.994460 5.439577 48 H 2.668670 3.179045 3.942078 4.286187 3.916994 31 32 33 34 35 31 C 0.000000 32 H 6.393498 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928634 4.897643 0.000000 35 H 2.794237 7.125436 4.732068 3.525412 0.000000 36 H 7.802138 8.839854 8.525084 5.301014 5.200431 37 H 9.088678 8.481759 9.249833 5.693101 6.803289 38 H 11.008803 9.237548 10.896783 7.073202 8.938344 39 H 9.476030 7.437438 9.508644 5.044888 8.090176 40 H 7.150001 6.495973 7.571561 2.796066 5.628836 41 H 3.371672 5.128931 4.093371 3.183355 4.515385 42 H 3.388311 7.799598 4.631019 6.936516 6.026706 43 H 2.134222 7.888171 3.953955 6.557564 4.531534 44 H 2.794351 5.163903 2.704172 3.625316 2.586073 45 H 4.097225 4.597395 3.802843 2.518762 3.093414 46 H 4.291458 7.307740 6.166809 2.638715 3.062679 47 H 4.444620 8.538647 6.761845 3.911817 2.516204 48 H 3.115893 7.775880 5.644751 3.736535 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307170 0.000000 38 H 4.710538 2.465335 0.000000 39 H 6.291967 4.959198 4.300408 0.000000 40 H 4.750656 4.297057 4.959206 2.480371 0.000000 41 H 8.262570 8.872429 10.181853 7.468367 5.552214 42 H 11.069570 12.229811 13.941334 11.687572 9.578377 43 H 9.649605 11.089950 13.089032 11.590417 9.267689 44 H 5.959343 7.005734 8.971349 8.263948 6.072706 45 H 4.826660 5.467022 7.273249 6.602118 4.537973 46 H 5.805922 6.864296 8.441844 6.355419 4.010059 47 H 5.389023 6.971789 8.869943 7.526444 5.130913 48 H 6.710890 8.106938 9.920524 8.073329 5.681924 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476710 5.957375 4.500018 0.000000 45 H 4.551779 7.167041 6.063527 1.778651 0.000000 46 H 3.526537 6.486286 6.131776 4.755637 4.373542 47 H 4.898588 6.915764 6.024324 4.920833 4.846716 48 H 3.518235 5.189457 4.628727 4.444694 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459198639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000038 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2210 1095. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2387 572. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000044 -0.000003722 -0.000001718 2 9 -0.000001070 -0.000001540 -0.000000357 3 9 0.000001557 0.000003788 0.000001300 4 8 0.000000560 0.000001104 0.000000337 5 7 -0.000002418 0.000000905 0.000001227 6 7 -0.000002585 0.000001699 0.000001748 7 7 -0.000003541 0.000002782 0.000002392 8 7 0.000000659 -0.000001161 -0.000000894 9 7 0.000001180 0.000001279 0.000000201 10 6 -0.000003265 0.000002696 0.000002259 11 6 -0.000002966 0.000001616 0.000001610 12 6 -0.000001762 -0.000000225 0.000000438 13 6 0.000000063 -0.000000008 0.000000025 14 6 0.000000656 -0.000001312 -0.000000866 15 6 0.000002407 -0.000000977 -0.000001245 16 6 0.000000555 -0.000001908 -0.000001024 17 6 -0.000000070 -0.000003325 -0.000001521 18 6 0.000000402 -0.000001899 -0.000001172 19 6 0.000001207 0.000000621 0.000000169 20 6 0.000000545 -0.000001275 -0.000000691 21 6 -0.000000063 -0.000001928 -0.000000794 22 6 -0.000000039 -0.000001224 -0.000000587 23 6 0.000000811 0.000000103 -0.000000287 24 6 0.000001538 0.000000742 -0.000000302 25 6 0.000001401 0.000000054 -0.000000473 26 6 0.000000135 0.000000621 0.000000239 27 6 0.000000754 0.000001986 0.000000674 28 6 0.000001015 0.000002436 0.000000784 29 6 0.000000358 0.000001658 0.000000699 30 6 -0.000000276 0.000000304 0.000000189 31 6 -0.000000303 -0.000000294 0.000000036 32 1 -0.000003505 0.000003588 0.000002811 33 1 -0.000003054 0.000001095 0.000001505 34 1 0.000000629 0.000000728 0.000000121 35 1 0.000000261 -0.000002148 -0.000001074 36 1 -0.000000157 -0.000004207 -0.000001913 37 1 -0.000000627 -0.000002999 -0.000001216 38 1 -0.000000339 -0.000001844 -0.000000741 39 1 0.000002108 0.000001791 0.000000186 40 1 0.000001788 0.000000631 -0.000000265 41 1 0.000001234 0.000002618 0.000000849 42 1 0.000000521 0.000002091 0.000000809 43 1 -0.000000724 -0.000000384 0.000000043 44 1 -0.000002205 -0.000001124 0.000000250 45 1 -0.000001869 -0.000000720 0.000000223 46 1 0.000002896 -0.000000168 -0.000001004 47 1 0.000002964 -0.000001912 -0.000001857 48 1 0.000002592 -0.000000632 -0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001582 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 0.000000038 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 38 73 77 96 105 108 110 112 132 DE= -3.37D-11 DEPred=-8.82D-11 R= 3.82D-01 Trust test= 3.82D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00244 0.00344 0.00394 0.00461 Eigenvalues --- 0.00723 0.00961 0.00979 0.01438 0.01604 Eigenvalues --- 0.01712 0.01832 0.01919 0.02045 0.02106 Eigenvalues --- 0.02150 0.02154 0.02180 0.02198 0.02204 Eigenvalues --- 0.02211 0.02217 0.02233 0.02236 0.02250 Eigenvalues --- 0.02264 0.02281 0.02300 0.02353 0.02417 Eigenvalues --- 0.02512 0.02956 0.03450 0.04397 0.04527 Eigenvalues --- 0.04703 0.05025 0.05175 0.05452 0.05536 Eigenvalues --- 0.05661 0.05869 0.06462 0.06867 0.07335 Eigenvalues --- 0.07402 0.08465 0.08763 0.09539 0.12418 Eigenvalues --- 0.14302 0.15201 0.15669 0.15747 0.15906 Eigenvalues --- 0.15963 0.15972 0.15995 0.16001 0.16006 Eigenvalues --- 0.16009 0.16025 0.16106 0.17301 0.17537 Eigenvalues --- 0.18806 0.19674 0.20332 0.21878 0.22002 Eigenvalues --- 0.22616 0.22813 0.22904 0.23748 0.24198 Eigenvalues --- 0.24373 0.24559 0.24667 0.24858 0.24918 Eigenvalues --- 0.25005 0.25307 0.25891 0.26345 0.27001 Eigenvalues --- 0.28336 0.29224 0.29864 0.30387 0.31088 Eigenvalues --- 0.32782 0.33543 0.34357 0.34374 0.34539 Eigenvalues --- 0.34609 0.34769 0.34928 0.35179 0.35415 Eigenvalues --- 0.35479 0.35497 0.35520 0.35568 0.35624 Eigenvalues --- 0.35674 0.35993 0.36100 0.36279 0.36579 Eigenvalues --- 0.37775 0.39319 0.39775 0.42538 0.42683 Eigenvalues --- 0.43304 0.43471 0.45113 0.45840 0.46246 Eigenvalues --- 0.46567 0.46799 0.46972 0.47161 0.47907 Eigenvalues --- 0.48124 0.49291 0.49374 0.49886 0.51767 Eigenvalues --- 0.53323 0.53729 0.54197 0.56009 0.60462 Eigenvalues --- 0.64867 0.68121 1.29365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.40262142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68378943D-03 Quartic linear search produced a step of -0.40535. Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 0.00000 2.04711 R50 2.61662 0.00000 -0.00000 0.00000 -0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.584694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962873 7.941684 6.658604 2 9 0 -2.021708 10.798221 2.891762 3 9 0 2.340153 9.548730 -0.065741 4 8 0 1.107771 8.410831 4.429568 5 7 0 1.137121 11.162259 5.060798 6 7 0 2.176213 10.890426 5.875346 7 7 0 2.718804 12.534227 4.423083 8 7 0 -0.480996 7.355526 6.489424 9 7 0 3.709345 4.232324 12.047995 10 6 0 3.097575 11.737390 5.457475 11 6 0 1.480032 12.138080 4.199622 12 6 0 -0.086333 10.389889 5.134526 13 6 0 -0.045591 9.171324 4.177168 14 6 0 -1.328662 8.303248 4.362009 15 6 0 -1.298335 7.074227 3.443601 16 6 0 -1.460459 7.856840 5.794850 17 6 0 -2.194789 7.253668 8.031969 18 6 0 -0.875199 7.013581 7.768239 19 6 0 2.936707 4.705268 11.327116 20 6 0 0.108129 6.427780 8.697542 21 6 0 -0.141874 6.379936 10.075009 22 6 0 0.780135 5.813277 10.940722 23 6 0 1.975542 5.291977 10.432124 24 6 0 2.241598 5.342755 9.059764 25 6 0 1.310179 5.908487 8.201739 26 6 0 0.055286 9.666602 2.739408 27 6 0 1.169640 9.361764 1.958931 28 6 0 1.256979 9.855244 0.666156 29 6 0 0.273909 10.652360 0.102174 30 6 0 -0.842616 10.962882 0.872008 31 6 0 -0.929590 10.468174 2.162344 32 1 0 4.074011 11.786661 5.917711 33 1 0 0.802514 12.521147 3.448652 34 1 0 0.991264 7.991028 5.300430 35 1 0 -2.195770 8.921236 4.114665 36 1 0 -2.751481 7.047851 8.934009 37 1 0 -1.055146 6.803861 10.478662 38 1 0 0.585960 5.779275 12.006691 39 1 0 3.170573 4.938209 8.674141 40 1 0 1.505583 5.945796 7.136344 41 1 0 1.963365 8.748347 2.365259 42 1 0 0.385674 11.017495 -0.911575 43 1 0 -1.644750 11.582261 0.488349 44 1 0 -0.932472 11.037395 4.898094 45 1 0 -0.174767 10.048409 6.167498 46 1 0 -0.407985 6.477792 3.652705 47 1 0 -2.184015 6.456660 3.607655 48 1 0 -1.278014 7.380606 2.395335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820239 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664638 4.225887 4.798060 0.000000 5 N 5.452985 3.849083 5.507464 2.823060 0.000000 6 N 5.976519 5.151002 6.092909 3.062717 1.347996 7 N 7.640057 5.275520 5.404268 4.426947 2.188767 8 N 2.555761 5.212400 7.465870 2.807287 4.376127 9 N 9.344698 12.640909 13.299679 9.070201 10.171590 10 C 7.251147 5.802756 5.989143 4.010225 2.081227 11 C 6.587545 3.970882 5.063385 3.752844 1.345897 12 C 4.073206 2.990385 5.799842 2.416510 1.448734 13 C 4.022446 2.864280 4.882263 1.404386 2.478595 14 C 2.841782 2.977723 5.883571 2.439743 3.839575 15 C 3.722823 3.833527 5.628254 2.923694 5.025811 16 C 1.735085 4.170689 7.187049 2.960862 4.267557 17 C 1.717396 6.246242 9.560644 5.022273 5.933512 18 C 2.539891 6.278376 8.839497 4.126888 5.347073 19 C 8.189898 11.526715 12.394039 8.040670 9.175945 20 C 3.985000 7.572585 9.566473 4.811172 6.058054 21 C 4.697756 8.640258 10.910387 6.128389 7.046187 22 C 6.072623 9.873487 11.727297 7.017817 7.956918 23 C 6.756356 10.156465 11.333934 6.819894 8.000893 24 C 6.293371 9.272655 10.048621 5.668983 7.146903 25 C 4.977362 7.950272 9.091944 4.531222 6.123527 26 C 5.238772 2.370164 3.619858 2.354002 2.965840 27 C 6.417260 3.621917 2.346136 2.648046 3.586700 28 C 7.574847 4.073366 1.342717 4.033839 4.586451 29 C 7.798160 3.615651 2.348522 4.944301 5.058960 30 C 6.863514 2.344520 3.606829 4.793037 4.637356 31 C 5.543803 1.354142 4.062138 3.677473 3.626856 32 H 8.052982 6.876858 6.619388 4.733854 3.122419 33 H 6.741915 3.354822 4.852891 4.236753 2.134843 34 H 4.181181 4.770746 5.748194 0.973760 3.183614 35 H 2.831890 2.246967 6.200334 3.357538 4.126198 36 H 2.453791 7.148888 10.638357 6.086176 6.859399 37 H 4.418925 8.628453 11.412572 6.622092 7.290742 38 H 6.772906 10.727147 12.768305 8.038046 8.804870 39 H 7.120563 9.733213 9.916252 5.859237 7.478634 40 H 4.917205 7.348761 8.096151 3.682565 5.626290 41 H 6.584174 4.512205 2.586957 2.259940 3.711546 42 H 8.830685 4.506544 2.587024 5.986980 6.021202 43 H 7.284457 2.556014 4.507962 5.759128 5.368659 44 H 4.099434 2.295432 6.129099 3.358712 2.079731 45 H 3.528883 3.834561 6.740013 2.710529 2.046093 46 H 4.207834 4.674318 5.550655 2.576369 5.129748 47 H 3.481409 4.403181 6.597184 3.915378 5.940053 48 H 4.618336 3.532650 4.883523 3.300219 5.219049 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464681 6.428642 0.000000 9 N 9.207736 11.315567 7.629618 0.000000 10 C 1.319421 1.359553 5.750811 10.006759 0.000000 11 C 2.202126 1.319630 5.653464 11.360800 2.087867 12 C 2.432789 3.601823 3.346471 10.005940 3.472365 13 C 3.282611 4.360215 2.972074 10.022135 4.254806 14 C 4.611706 5.855502 2.478428 10.051284 5.708323 15 C 5.705194 6.848970 3.166102 10.353205 6.717499 16 C 4.736507 6.420742 1.301190 8.886271 5.995678 17 C 6.081339 8.065467 2.308009 7.753436 7.398709 18 C 5.284324 7.388130 1.381191 6.860739 6.590670 19 C 8.279874 10.440582 6.489055 1.157718 9.161293 20 C 5.670712 7.897805 2.466489 5.386494 6.901216 21 C 6.584468 8.831934 3.731381 4.830818 7.779329 22 C 7.306470 9.560817 4.876785 3.507954 8.398311 23 C 7.221296 9.439873 5.083080 2.596146 8.218846 24 C 6.396987 8.569936 4.250931 3.509539 7.389217 25 C 5.566133 7.756475 2.869539 4.833136 6.685947 26 C 3.978717 4.260559 4.437487 11.381271 4.575103 27 C 4.322997 4.305400 5.222543 11.599589 4.647616 28 C 5.390015 4.840287 6.571118 12.929717 5.466901 29 C 6.083170 5.309349 7.227444 13.990058 6.150579 30 C 5.843969 5.269058 6.685742 13.817505 6.095201 31 C 4.859084 4.763433 5.349153 12.575040 5.356011 32 H 2.099207 2.151594 6.380431 9.735572 1.080589 33 H 3.230348 2.149850 6.130035 12.292394 3.149119 34 H 3.184516 4.939108 1.996277 8.188129 4.300748 35 H 5.108027 6.107525 3.321352 10.945045 6.144376 36 H 6.957225 8.965088 3.350487 7.704958 8.263748 37 H 6.952137 9.151493 4.067923 5.637019 8.172950 38 H 8.139175 10.377356 5.836369 3.485728 9.203238 39 H 6.652135 8.716369 4.893912 3.488759 7.522043 40 H 5.146768 7.227801 2.520385 5.649502 6.236633 41 H 4.117586 4.374724 4.992353 10.825815 4.447764 42 H 7.020291 6.016856 8.302766 15.001193 6.959702 43 H 6.640643 5.952225 7.431858 14.707594 6.870657 44 H 3.261985 3.974665 4.036375 10.907637 4.128460 45 H 2.514250 4.194643 2.729292 9.137473 3.750335 46 H 5.575801 6.859352 2.970307 9.616415 6.573395 47 H 6.619086 7.851075 3.465952 10.531795 7.694357 48 H 6.030009 6.829797 4.171023 11.311909 6.892318 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336117 1.550192 0.000000 14 C 4.756162 2.548380 1.560126 0.000000 15 C 5.825247 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956448 2.519248 1.506547 2.483372 17 C 7.214477 4.762000 4.812062 3.914128 4.678563 18 C 6.674027 4.354102 4.270818 3.670323 4.345712 19 C 10.400469 8.933188 8.942120 8.924771 9.257286 20 C 7.397360 5.332092 5.290033 4.937469 5.477219 21 C 8.384926 6.363268 6.525768 6.143774 6.767201 22 C 9.270136 7.443658 7.596312 7.343462 7.881424 23 C 9.271393 7.635743 7.632744 7.538687 7.920488 24 C 8.389124 6.804433 6.612784 6.601528 6.860787 25 C 7.406324 5.607228 5.355501 5.238501 5.550060 26 C 3.204736 2.505951 1.524018 2.531182 3.008087 27 C 3.581197 3.566359 2.536460 3.624466 3.678039 28 C 4.212657 4.696452 3.806789 4.770070 4.688058 29 C 4.522298 5.052052 4.347542 5.121792 5.141996 30 C 4.224785 4.366846 3.843047 4.414748 4.684273 31 C 3.570066 3.090482 2.553975 3.112024 3.646433 32 H 3.131142 4.457893 5.180792 6.613869 7.562430 33 H 1.081539 2.859105 3.531478 4.813191 5.838025 34 H 4.318416 2.635009 1.931291 2.521938 3.087167 35 H 4.885369 2.765282 2.165576 1.093144 2.160361 36 H 8.138216 5.719118 5.870138 4.950113 5.679516 37 H 8.620172 6.508301 6.806827 6.303682 7.044452 38 H 10.108615 8.302794 8.556067 8.275106 8.863068 39 H 8.643923 7.270291 6.963171 7.082449 7.203628 40 H 6.853420 5.127517 4.644017 4.613833 4.771966 41 H 3.884429 3.816381 2.738217 3.875896 3.821542 42 H 5.345809 6.096886 5.430437 6.173879 6.111695 43 H 4.883314 5.043549 4.687997 5.084986 5.401472 44 H 2.742179 1.091383 2.188267 2.814235 4.237465 45 H 3.313249 1.091540 2.178848 2.763486 4.186619 46 H 5.991878 4.195684 2.767943 2.164035 1.091870 47 H 6.786325 4.711889 3.502371 2.170383 1.092123 48 H 5.787559 4.240173 2.810777 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715896 3.025207 2.502091 3.721552 1.400788 22 C 5.972973 4.402924 3.774322 2.455156 2.420963 23 C 6.315769 5.196213 4.264613 1.438429 2.790350 24 C 5.539450 4.938571 3.764853 2.455698 2.420780 25 C 4.155193 3.758076 2.486972 3.723078 1.400146 26 C 3.861146 6.236689 5.761377 10.327931 6.781750 27 C 4.888404 7.255704 6.591160 10.609824 7.425897 28 C 6.138533 8.540381 7.941084 11.958252 8.807413 29 C 6.574916 8.973696 8.563276 12.979126 9.578878 30 C 5.853511 8.176287 7.947077 12.757362 9.094506 31 C 4.505106 6.810747 6.585076 11.495755 7.753093 32 H 6.788883 8.019723 7.120493 8.983387 7.223108 33 H 5.690470 7.598483 7.197696 11.301015 8.072307 34 H 2.504676 4.260979 3.244868 7.134558 3.842401 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817793 2.736314 2.724473 4.588994 2.160332 38 H 6.862294 5.069991 4.650051 2.672327 3.405782 39 H 6.185077 5.878847 4.636389 2.673430 3.405574 40 H 3.774798 4.025597 2.684694 4.598869 2.150006 41 H 4.927418 7.185813 6.345002 9.879714 6.994622 42 H 7.640293 10.040526 9.641592 14.004911 10.652589 43 H 6.486269 8.714670 8.629128 13.629441 9.850488 44 H 3.346471 5.072594 4.942883 9.818284 6.063597 45 H 2.568043 3.920117 3.501879 8.053079 4.426072 46 H 2.756494 4.792975 4.176480 8.557184 5.071416 47 H 2.695897 4.495542 4.397001 9.427579 5.582267 48 H 3.437556 5.712113 5.400469 10.232205 6.522813 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040653 9.090383 9.055529 7.963825 6.747981 27 C 8.745404 9.665197 9.434386 8.229420 7.135652 28 C 10.127244 11.051316 10.803419 9.580432 8.506746 29 C 10.857436 11.880534 11.761680 10.597269 9.443576 30 C 10.304837 11.425005 11.467213 10.398920 9.160043 31 C 8.941166 10.082219 10.179492 9.159735 7.891870 32 H 8.018073 8.471220 8.183178 7.399605 6.885382 33 H 9.083774 10.056198 10.119574 9.224145 8.159463 34 H 5.164904 6.049799 5.881153 4.765425 3.585566 35 H 6.797235 8.069106 8.395335 7.546507 6.170293 36 H 2.925413 4.245395 5.260436 5.277690 4.281525 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335565 9.140745 8.776158 7.516107 6.523493 42 H 11.936930 12.950538 12.805809 11.622165 10.488526 43 H 11.010308 12.182502 12.310680 11.291780 10.020964 44 H 7.008382 8.169320 8.490693 7.734542 6.499943 45 H 5.359797 6.452275 6.740513 6.028864 4.845840 46 H 6.428560 7.414068 7.283398 6.127389 4.895908 47 H 6.782544 7.935615 8.076619 7.110016 5.797887 48 H 7.827487 8.928390 8.918407 7.807376 6.525352 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544944 5.476078 6.264573 7.039026 7.093022 33 H 3.034766 3.512229 3.880188 3.869199 3.431288 34 H 3.200381 3.616124 5.002239 5.883803 5.639676 35 H 2.741196 4.020850 4.968506 5.019580 4.063762 36 H 7.287585 8.329532 9.607633 10.007336 9.163356 37 H 8.326127 9.169425 10.532907 11.146695 10.470454 38 H 10.063572 10.683277 12.069446 12.867084 12.364942 39 H 8.202669 8.286473 9.589938 10.701439 10.643104 40 H 5.939765 6.211868 7.563657 8.552678 8.362242 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741289 3.983126 4.909223 4.960287 4.027777 45 H 3.456950 4.471124 5.687879 6.111810 5.415210 46 H 3.349216 3.697982 4.806117 5.522523 5.295017 47 H 4.008997 4.733384 5.660674 5.994471 5.439591 48 H 2.668681 3.179064 3.942091 4.286190 3.916988 31 32 33 34 35 31 C 0.000000 32 H 6.393529 0.000000 33 H 2.978165 4.163942 0.000000 34 H 4.435484 4.928610 4.897620 0.000000 35 H 2.794241 7.125432 4.732086 3.525409 0.000000 36 H 7.802137 8.839781 8.525081 5.301002 5.200430 37 H 9.088679 8.481675 9.249827 5.693088 6.803290 38 H 11.008807 9.237471 10.896778 7.073194 8.938346 39 H 9.476041 7.437432 9.508648 5.044901 8.090177 40 H 7.150010 6.495967 7.571566 2.796083 5.628837 41 H 3.371672 5.128946 4.093328 3.183353 4.515386 42 H 3.388311 7.799654 4.631016 6.936516 6.026710 43 H 2.134222 7.888218 3.953986 6.557565 4.531539 44 H 2.794341 5.163903 2.704178 3.625326 2.586080 45 H 4.097220 4.597393 3.802845 2.518780 3.093396 46 H 4.291433 7.307711 6.166773 2.638708 3.062679 47 H 4.444632 8.538627 6.761852 3.911799 2.516214 48 H 3.115889 7.775901 5.644753 3.736552 2.484334 36 37 38 39 40 36 H 0.000000 37 H 2.307170 0.000000 38 H 4.710538 2.465336 0.000000 39 H 6.291967 4.959199 4.300408 0.000000 40 H 4.750655 4.297057 4.959206 2.480372 0.000000 41 H 8.262563 8.872414 10.181839 7.468366 5.552216 42 H 11.069569 12.229807 13.941330 11.687572 9.578378 43 H 9.649607 11.089955 13.089039 11.590426 9.267695 44 H 5.959352 7.005755 8.971378 8.263994 6.072747 45 H 4.826634 5.467019 7.273266 6.602175 4.538025 46 H 5.805955 6.864315 8.441857 6.355409 4.010050 47 H 5.389023 6.971773 8.869917 7.526393 5.130863 48 H 6.710894 8.106940 9.920526 8.073329 5.681924 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476703 5.957362 4.500008 0.000000 45 H 4.551790 7.167043 6.063521 1.778650 0.000000 46 H 3.526505 6.486251 6.131749 4.755635 4.373544 47 H 4.898585 6.915776 6.024340 4.920846 4.846704 48 H 3.518261 5.189458 4.628715 4.444695 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460956804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000012 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3076 765. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000013 -0.000003646 -0.000001726 2 9 -0.000001012 -0.000001559 -0.000000363 3 9 0.000001586 0.000003769 0.000001252 4 8 0.000000549 0.000000969 0.000000312 5 7 -0.000002422 0.000000909 0.000000953 6 7 -0.000002483 0.000001688 0.000001441 7 7 -0.000003663 0.000002813 0.000002517 8 7 0.000000660 -0.000001108 -0.000000735 9 7 0.000001206 0.000001279 0.000000259 10 6 -0.000003110 0.000002696 0.000002418 11 6 -0.000003084 0.000001587 0.000001791 12 6 -0.000001804 -0.000000338 0.000000468 13 6 -0.000000092 0.000000202 0.000000055 14 6 0.000000708 -0.000001355 -0.000000965 15 6 0.000002377 -0.000000965 -0.000001251 16 6 0.000000615 -0.000001866 -0.000001052 17 6 0.000000106 -0.000003442 -0.000001666 18 6 0.000000433 -0.000001911 -0.000000918 19 6 0.000000982 0.000000761 -0.000000052 20 6 0.000000595 -0.000001264 -0.000000879 21 6 0.000000003 -0.000001939 -0.000000941 22 6 0.000000127 -0.000001294 -0.000000670 23 6 0.000000986 0.000000008 -0.000000309 24 6 0.000001442 0.000000773 -0.000000018 25 6 0.000001232 0.000000107 -0.000000335 26 6 0.000000188 0.000000550 0.000000171 27 6 0.000000846 0.000001966 0.000000659 28 6 0.000000944 0.000002417 0.000000937 29 6 0.000000369 0.000001696 0.000000638 30 6 -0.000000251 0.000000294 0.000000230 31 6 -0.000000462 -0.000000218 0.000000077 32 1 -0.000003454 0.000003615 0.000002817 33 1 -0.000003028 0.000001080 0.000001478 34 1 0.000000648 0.000000756 0.000000194 35 1 0.000000191 -0.000002120 -0.000001067 36 1 -0.000000179 -0.000004232 -0.000001939 37 1 -0.000000660 -0.000003006 -0.000001202 38 1 -0.000000330 -0.000001841 -0.000000765 39 1 0.000002045 0.000001811 0.000000203 40 1 0.000001781 0.000000625 -0.000000273 41 1 0.000001237 0.000002619 0.000000846 42 1 0.000000530 0.000002099 0.000000817 43 1 -0.000000709 -0.000000388 0.000000054 44 1 -0.000002352 -0.000001137 0.000000240 45 1 -0.000001731 -0.000000731 0.000000284 46 1 0.000002868 -0.000000216 -0.000000933 47 1 0.000002901 -0.000001896 -0.000001934 48 1 0.000002686 -0.000000620 -0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004232 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000052 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 38 73 77 96 105 108 110 112 133 DE= -3.05D-11 DEPred=-1.58D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00166 0.00238 0.00366 0.00382 0.00470 Eigenvalues --- 0.00734 0.00953 0.00983 0.01432 0.01617 Eigenvalues --- 0.01706 0.01830 0.01918 0.02044 0.02106 Eigenvalues --- 0.02150 0.02153 0.02181 0.02200 0.02204 Eigenvalues --- 0.02211 0.02218 0.02233 0.02235 0.02249 Eigenvalues --- 0.02265 0.02280 0.02303 0.02347 0.02418 Eigenvalues --- 0.02512 0.02939 0.03451 0.04381 0.04548 Eigenvalues --- 0.04673 0.05010 0.05246 0.05480 0.05536 Eigenvalues --- 0.05661 0.05879 0.06481 0.06874 0.07330 Eigenvalues --- 0.07434 0.08509 0.08800 0.09545 0.12407 Eigenvalues --- 0.14253 0.15240 0.15667 0.15752 0.15905 Eigenvalues --- 0.15962 0.15972 0.15996 0.16000 0.16005 Eigenvalues --- 0.16011 0.16026 0.16109 0.17322 0.17510 Eigenvalues --- 0.18795 0.19688 0.20460 0.21954 0.22011 Eigenvalues --- 0.22631 0.22827 0.22968 0.23733 0.24242 Eigenvalues --- 0.24381 0.24529 0.24676 0.24870 0.24954 Eigenvalues --- 0.25035 0.25323 0.25891 0.26386 0.27074 Eigenvalues --- 0.28350 0.29259 0.29881 0.30415 0.31164 Eigenvalues --- 0.32827 0.33577 0.34323 0.34406 0.34547 Eigenvalues --- 0.34623 0.34753 0.34950 0.35209 0.35417 Eigenvalues --- 0.35483 0.35499 0.35526 0.35568 0.35616 Eigenvalues --- 0.35674 0.35995 0.36137 0.36284 0.36662 Eigenvalues --- 0.37861 0.39546 0.40004 0.42541 0.42786 Eigenvalues --- 0.43375 0.43455 0.45162 0.45838 0.46230 Eigenvalues --- 0.46480 0.46893 0.46986 0.47167 0.47911 Eigenvalues --- 0.48135 0.49289 0.49450 0.49959 0.51813 Eigenvalues --- 0.53341 0.53886 0.54195 0.56023 0.60419 Eigenvalues --- 0.64834 0.68183 1.29350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-8.04497367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65537885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 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2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.434814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962879 7.941659 6.658589 2 9 0 -2.021692 10.798231 2.891790 3 9 0 2.340148 9.548749 -0.065747 4 8 0 1.107776 8.410800 4.429554 5 7 0 1.137134 11.162245 5.060786 6 7 0 2.176259 10.890403 5.875288 7 7 0 2.718769 12.534266 4.423066 8 7 0 -0.480998 7.355516 6.489422 9 7 0 3.709336 4.232356 12.048021 10 6 0 3.097591 11.737398 5.457415 11 6 0 1.479997 12.138105 4.199635 12 6 0 -0.086310 10.389861 5.134538 13 6 0 -0.045582 9.171306 4.177168 14 6 0 -1.328658 8.303236 4.362004 15 6 0 -1.298335 7.074217 3.443593 16 6 0 -1.460459 7.856827 5.794843 17 6 0 -2.194798 7.253647 8.031958 18 6 0 -0.875205 7.013569 7.768234 19 6 0 2.936699 4.705291 11.327136 20 6 0 0.108122 6.427774 8.697543 21 6 0 -0.141878 6.379955 10.075012 22 6 0 0.780131 5.813304 10.940730 23 6 0 1.975534 5.291989 10.432137 24 6 0 2.241585 5.342743 9.059775 25 6 0 1.310166 5.908466 8.201744 26 6 0 0.055293 9.666600 2.739413 27 6 0 1.169643 9.361765 1.958928 28 6 0 1.256979 9.855259 0.666159 29 6 0 0.273911 10.652387 0.102190 30 6 0 -0.842609 10.962907 0.872032 31 6 0 -0.929581 10.468185 2.162363 32 1 0 4.074043 11.786670 5.917619 33 1 0 0.802445 12.521186 3.448702 34 1 0 0.991274 7.991001 5.300418 35 1 0 -2.195762 8.921230 4.114659 36 1 0 -2.751494 7.047823 8.933994 37 1 0 -1.055145 6.803892 10.478660 38 1 0 0.585960 5.779321 12.006701 39 1 0 3.170556 4.938184 8.674156 40 1 0 1.505567 5.945756 7.136348 41 1 0 1.963366 8.748338 2.365246 42 1 0 0.385674 11.017534 -0.911555 43 1 0 -1.644741 11.582297 0.488384 44 1 0 -0.932461 11.037361 4.898133 45 1 0 -0.174715 10.048369 6.167509 46 1 0 -0.408006 6.477760 3.652718 47 1 0 -2.184035 6.456672 3.607622 48 1 0 -1.277979 7.380599 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820230 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664646 4.225886 4.798062 0.000000 5 N 5.453004 3.849056 5.507446 2.823077 0.000000 6 N 5.976570 5.150976 6.092848 3.062716 1.347996 7 N 7.640074 5.275471 5.404267 4.426998 2.188767 8 N 2.555762 5.212387 7.465880 2.807290 4.376132 9 N 9.344697 12.640885 13.299702 9.070202 10.171580 10 C 7.251190 5.802718 5.989092 4.010251 2.081228 11 C 6.587546 3.970837 5.063409 3.752894 1.345897 12 C 4.073214 2.990384 5.799839 2.416511 1.448734 13 C 4.022451 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883571 2.439742 3.839578 15 C 3.722816 3.833538 5.628262 2.923687 5.025813 16 C 1.735085 4.170679 7.187053 2.960867 4.267566 17 C 1.717396 6.246228 9.560651 5.022281 5.933529 18 C 2.539891 6.278361 8.839507 4.126894 5.347083 19 C 8.189898 11.526692 12.394060 8.040671 9.175937 20 C 3.985000 7.572567 9.566487 4.811178 6.058059 21 C 4.697756 8.640228 10.910394 6.128390 7.046178 22 C 6.072623 9.873457 11.727307 7.017817 7.956906 23 C 6.756355 10.156444 11.333954 6.819897 8.000889 24 C 6.293370 9.272644 10.048650 5.668990 7.146911 25 C 4.977361 7.950264 9.091971 4.531232 6.123541 26 C 5.238772 2.370164 3.619858 2.354003 2.965824 27 C 6.417262 3.621917 2.346136 2.648047 3.586685 28 C 7.574846 4.073366 1.342717 4.033840 4.586429 29 C 7.798155 3.615651 2.348522 4.944302 5.058931 30 C 6.863507 2.344520 3.606829 4.793038 4.637324 31 C 5.543797 1.354142 4.062138 3.677473 3.626829 32 H 8.053038 6.876819 6.619316 4.733875 3.122419 33 H 6.741892 3.354769 4.852964 4.236811 2.134843 34 H 4.181195 4.770744 5.748197 0.973760 3.183628 35 H 2.831892 2.246963 6.200326 3.357537 4.126197 36 H 2.453792 7.148874 10.638364 6.086185 6.859419 37 H 4.418925 8.628415 11.412571 6.622089 7.290726 38 H 6.772907 10.727111 12.768311 8.038043 8.804851 39 H 7.120562 9.733209 9.916289 5.859247 7.478649 40 H 4.917203 7.348764 8.096187 3.682582 5.626318 41 H 6.584179 4.512206 2.586957 2.259941 3.711542 42 H 8.830680 4.506544 2.587024 5.986981 6.021171 43 H 7.284447 2.556015 4.507961 5.759128 5.368625 44 H 4.099411 2.295435 6.129114 3.358713 2.079730 45 H 3.528916 3.834573 6.740002 2.710517 2.046094 46 H 4.207807 4.674341 5.550703 2.576376 5.129767 47 H 3.481407 4.403170 6.597182 3.915381 5.940057 48 H 4.618341 3.532675 4.883504 3.300185 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464705 6.428669 0.000000 9 N 9.207744 11.315603 7.629617 0.000000 10 C 1.319421 1.359553 5.750845 10.006797 0.000000 11 C 2.202126 1.319630 5.653475 11.360810 2.087867 12 C 2.432791 3.601824 3.346451 10.005900 3.472367 13 C 3.282604 4.360230 2.972069 10.022124 4.254809 14 C 4.611714 5.855511 2.478429 10.051284 5.708334 15 C 5.705192 6.848987 3.166108 10.353218 6.717507 16 C 4.736536 6.420760 1.301190 8.886270 5.995708 17 C 6.081394 8.065493 2.308009 7.753436 7.398762 18 C 5.284366 7.388160 1.381191 6.860739 6.590718 19 C 8.279886 10.440619 6.489054 1.157718 9.161334 20 C 5.670747 7.897840 2.466489 5.386493 6.901265 21 C 6.584495 8.831950 3.731378 4.830817 7.779368 22 C 7.306490 9.560837 4.876783 3.507953 8.398348 23 C 7.221315 9.439911 5.083079 2.596146 8.218891 24 C 6.397012 8.569994 4.250933 3.509539 7.389274 25 C 5.566167 7.756533 2.869542 4.833136 6.686007 26 C 3.978682 4.260552 4.437486 11.381267 4.575076 27 C 4.322949 4.305407 5.222549 11.599598 4.647583 28 C 5.389956 4.840274 6.571124 12.929729 5.466849 29 C 6.083111 5.309309 7.227445 13.990062 6.150516 30 C 5.843919 5.269006 6.685738 13.817498 6.095141 31 C 4.859046 4.763394 5.349146 12.575029 5.355967 32 H 2.099207 2.151594 6.380476 9.735631 1.080589 33 H 3.230347 2.149850 6.130036 12.292397 3.149119 34 H 3.184525 4.939154 1.996285 8.188127 4.300781 35 H 5.108035 6.107517 3.321351 10.945043 6.144378 36 H 6.957288 8.965116 3.350487 7.704956 8.263807 37 H 6.952163 9.151494 4.067918 5.637018 8.172980 38 H 8.139191 10.377364 5.836366 3.485726 9.203267 39 H 6.652157 8.716441 4.893915 3.488760 7.522105 40 H 5.146807 7.227878 2.520392 5.649503 6.236703 41 H 4.117543 4.374758 4.992363 10.825832 4.447747 42 H 7.020228 6.016809 8.302768 15.001200 6.959632 43 H 6.640595 5.952158 7.431852 14.707582 6.870592 44 H 3.261989 3.974657 4.036335 10.907579 4.128459 45 H 2.514258 4.194641 2.729266 9.137412 3.750339 46 H 5.575810 6.859404 2.970298 9.616416 6.573426 47 H 6.619097 7.851088 3.465982 10.531844 7.694373 48 H 6.029976 6.829788 4.171020 11.311907 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956442 2.519248 1.506547 2.483372 17 C 7.214482 4.761995 4.812063 3.914128 4.678560 18 C 6.674036 4.354085 4.270815 3.670323 4.345715 19 C 10.400480 8.933150 8.942110 8.924771 9.257298 20 C 7.397371 5.332067 5.290027 4.937469 5.477225 21 C 8.384917 6.363231 6.525755 6.143771 6.767208 22 C 9.270129 7.443618 7.596299 7.343460 7.881433 23 C 9.271405 7.635709 7.632735 7.538688 7.920498 24 C 8.389156 6.804409 6.612782 6.601531 6.860797 25 C 7.406358 5.607210 5.355502 5.238504 5.550068 26 C 3.204741 2.505950 1.524018 2.531182 3.008094 27 C 3.581222 3.566357 2.536460 3.624467 3.678046 28 C 4.212668 4.696450 3.806789 4.770069 4.688067 29 C 4.522283 5.052050 4.347541 5.121791 5.142007 30 C 4.224751 4.366844 3.843046 4.414747 4.684284 31 C 3.570038 3.090480 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180792 6.613881 7.562437 33 H 1.081539 2.859105 3.531503 4.813192 5.838045 34 H 4.318454 2.635001 1.931290 2.521943 3.087167 35 H 4.885356 2.765288 2.165576 1.093144 2.160361 36 H 8.138221 5.719116 5.870140 4.950113 5.679513 37 H 8.620147 6.508260 6.806811 6.303676 7.044457 38 H 10.108597 8.302749 8.556051 8.275102 8.863077 39 H 8.643969 7.270271 6.963172 7.082454 7.203639 40 H 6.853475 5.127512 4.644026 4.613841 4.771973 41 H 3.884475 3.816379 2.738217 3.875897 3.821545 42 H 5.345791 6.096884 5.430436 6.173878 6.111707 43 H 4.883266 5.043547 4.687996 5.084985 5.401485 44 H 2.742169 1.091383 2.188266 2.814222 4.237459 45 H 3.313245 1.091540 2.178847 2.763498 4.186624 46 H 5.991926 4.195690 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787557 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236689 5.761376 10.327927 6.781748 27 C 4.888407 7.255709 6.591166 10.609833 7.425905 28 C 6.138535 8.540383 7.941089 11.958263 8.807421 29 C 6.574914 8.973693 8.563276 12.979129 9.578879 30 C 5.853507 8.176280 7.947071 12.757355 9.094500 31 C 4.505101 6.810739 6.585068 11.495744 7.753085 32 H 6.788921 8.019794 7.120557 8.983449 7.223176 33 H 5.690463 7.598465 7.197689 11.301017 8.072304 34 H 2.504686 4.260992 3.244878 7.134556 3.842407 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209214 6.600767 2.935604 37 H 4.817789 2.736319 2.724472 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774802 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185823 6.345013 9.879730 6.994636 42 H 7.640292 10.040523 9.641592 14.004917 10.652591 43 H 6.486262 8.714659 8.629118 13.629429 9.850478 44 H 3.346441 5.072558 4.942840 9.818227 6.063548 45 H 2.568049 3.920125 3.501860 8.053020 4.426034 46 H 2.756480 4.792949 4.176463 8.557183 5.071405 47 H 2.695911 4.495557 4.397029 9.427627 5.582304 48 H 3.437557 5.712116 5.400469 10.232203 6.522811 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040642 9.090373 9.055526 7.963831 6.747988 27 C 8.745404 9.665199 9.434395 8.229437 7.135670 28 C 10.127244 11.051317 10.803429 9.580452 8.506766 29 C 10.857427 11.880527 11.761683 10.597283 9.443590 30 C 10.304820 11.424989 11.467207 10.398925 9.160049 31 C 8.941147 10.082200 10.179482 9.159735 7.891871 32 H 8.018134 8.471281 8.183245 7.399679 6.885458 33 H 9.083747 10.056176 10.119575 9.224171 8.159490 34 H 5.164905 6.049799 5.881154 4.765429 3.585574 35 H 6.797229 8.069101 8.395333 7.546509 6.170296 36 H 2.925417 4.245398 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140755 8.776174 7.516130 6.523516 42 H 11.936922 12.950532 12.805814 11.622181 10.488541 43 H 11.010286 12.182480 12.310669 11.291781 10.020966 44 H 7.008319 8.169255 8.490638 7.734502 6.499907 45 H 5.359750 6.452221 6.740458 6.028817 4.845801 46 H 6.428549 7.414061 7.283394 6.127387 4.895902 47 H 6.782583 7.935659 8.076664 7.110058 5.797925 48 H 7.827488 8.928389 8.918404 7.807372 6.525346 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544911 5.476033 6.264505 7.038949 7.092954 33 H 3.034797 3.512293 3.880246 3.869224 3.431277 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287584 8.329537 9.607635 10.007333 9.163348 37 H 8.326111 9.169418 10.532898 11.146678 10.470428 38 H 10.063557 10.683274 12.069443 12.867071 12.364919 39 H 8.202680 8.286496 9.589965 10.701461 10.643116 40 H 5.939782 6.211895 7.563687 8.552702 8.362259 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027791 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349249 3.698024 4.806164 5.522569 5.295058 47 H 4.008992 4.733383 5.660670 5.994462 5.439580 48 H 2.668672 3.179043 3.942079 4.286192 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978153 4.163943 0.000000 34 H 4.435483 4.928641 4.897662 0.000000 35 H 2.794234 7.125437 4.732064 3.525414 0.000000 36 H 7.802130 8.839861 8.525058 5.301016 5.200431 37 H 9.088652 8.481730 9.249779 5.693088 6.803281 38 H 11.008783 9.237526 10.896741 7.073192 8.938339 39 H 9.476048 7.437510 9.508693 5.044905 8.090181 40 H 7.150023 6.496048 7.571617 2.796097 5.628843 41 H 3.371672 5.128915 4.093409 3.183356 4.515383 42 H 3.388311 7.799567 4.631037 6.936517 6.026702 43 H 2.134222 7.888146 3.953949 6.557564 4.531531 44 H 2.794353 5.163904 2.704161 3.625314 2.586072 45 H 4.097226 4.597399 3.802838 2.518758 3.093423 46 H 4.291467 7.307740 6.166832 2.638711 3.062679 47 H 4.444622 8.538648 6.761853 3.911817 2.516202 48 H 3.115901 7.775869 5.644767 3.736529 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872416 10.181845 7.468395 5.552248 42 H 11.069565 12.229789 13.941318 11.687597 9.578404 43 H 9.649595 11.089923 13.089010 11.590435 9.267710 44 H 5.959318 7.005683 8.971306 8.263962 6.072728 45 H 4.826646 5.466975 7.273209 6.602129 4.537998 46 H 5.805926 6.864301 8.441849 6.355410 4.010045 47 H 5.389036 6.971809 8.869961 7.526435 5.130897 48 H 6.710897 8.106942 9.920527 8.073323 5.681916 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526544 6.486299 6.131787 4.755636 4.373539 47 H 4.898588 6.915767 6.024327 4.920830 4.846719 48 H 3.518229 5.189462 4.628738 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460891297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000034 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2428 96. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 -0.000003654 -0.000001739 2 9 -0.000001086 -0.000001519 -0.000000400 3 9 0.000001571 0.000003785 0.000001286 4 8 0.000000588 0.000001120 0.000000332 5 7 -0.000002387 0.000000908 0.000001279 6 7 -0.000002614 0.000001692 0.000001836 7 7 -0.000003512 0.000002676 0.000002303 8 7 0.000000630 -0.000001147 -0.000000804 9 7 0.000001169 0.000001262 0.000000187 10 6 -0.000003351 0.000002777 0.000002261 11 6 -0.000002960 0.000001632 0.000001638 12 6 -0.000001736 -0.000000234 0.000000414 13 6 0.000000034 0.000000001 0.000000014 14 6 0.000000703 -0.000001309 -0.000000823 15 6 0.000002387 -0.000000963 -0.000001235 16 6 0.000000471 -0.000001960 -0.000001082 17 6 0.000000030 -0.000003369 -0.000001573 18 6 0.000000425 -0.000001964 -0.000001016 19 6 0.000001166 0.000000670 0.000000142 20 6 0.000000567 -0.000001262 -0.000000764 21 6 -0.000000044 -0.000001942 -0.000000872 22 6 -0.000000040 -0.000001242 -0.000000616 23 6 0.000000870 0.000000063 -0.000000280 24 6 0.000001492 0.000000778 -0.000000288 25 6 0.000001356 0.000000082 -0.000000409 26 6 0.000000159 0.000000580 0.000000204 27 6 0.000000761 0.000001960 0.000000711 28 6 0.000000960 0.000002461 0.000000810 29 6 0.000000421 0.000001652 0.000000645 30 6 -0.000000298 0.000000296 0.000000259 31 6 -0.000000322 -0.000000266 0.000000002 32 1 -0.000003496 0.000003581 0.000002806 33 1 -0.000003026 0.000001104 0.000001495 34 1 0.000000618 0.000000732 0.000000106 35 1 0.000000256 -0.000002135 -0.000001059 36 1 -0.000000166 -0.000004196 -0.000001920 37 1 -0.000000635 -0.000003004 -0.000001199 38 1 -0.000000347 -0.000001848 -0.000000731 39 1 0.000002110 0.000001794 0.000000181 40 1 0.000001808 0.000000633 -0.000000256 41 1 0.000001228 0.000002632 0.000000841 42 1 0.000000507 0.000002085 0.000000817 43 1 -0.000000730 -0.000000390 0.000000034 44 1 -0.000002229 -0.000001112 0.000000255 45 1 -0.000001824 -0.000000710 0.000000196 46 1 0.000002905 -0.000000163 -0.000001004 47 1 0.000002956 -0.000001919 -0.000001851 48 1 0.000002596 -0.000000644 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004196 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000043 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 38 73 77 96 105 108 110 112 134 DE= 4.27D-11 DEPred=-4.43D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00235 0.00343 0.00400 0.00459 Eigenvalues --- 0.00725 0.00958 0.00972 0.01439 0.01611 Eigenvalues --- 0.01713 0.01831 0.01918 0.02045 0.02106 Eigenvalues --- 0.02150 0.02153 0.02181 0.02201 0.02204 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02248 Eigenvalues --- 0.02265 0.02281 0.02304 0.02349 0.02417 Eigenvalues --- 0.02512 0.02953 0.03451 0.04522 0.04529 Eigenvalues --- 0.04718 0.05019 0.05187 0.05473 0.05534 Eigenvalues --- 0.05661 0.05885 0.06477 0.06867 0.07338 Eigenvalues --- 0.07558 0.08484 0.08772 0.09535 0.12411 Eigenvalues --- 0.14285 0.15188 0.15665 0.15746 0.15906 Eigenvalues --- 0.15962 0.15970 0.15995 0.16000 0.16005 Eigenvalues --- 0.16011 0.16025 0.16104 0.17326 0.17524 Eigenvalues --- 0.18786 0.19679 0.20353 0.21891 0.21997 Eigenvalues --- 0.22637 0.22805 0.22919 0.23765 0.24195 Eigenvalues --- 0.24384 0.24551 0.24672 0.24840 0.24934 Eigenvalues --- 0.24998 0.25289 0.25883 0.26313 0.26970 Eigenvalues --- 0.28376 0.29219 0.29877 0.30372 0.31043 Eigenvalues --- 0.32658 0.33524 0.34287 0.34378 0.34549 Eigenvalues --- 0.34626 0.34758 0.34954 0.35220 0.35418 Eigenvalues --- 0.35481 0.35499 0.35530 0.35568 0.35616 Eigenvalues --- 0.35673 0.35993 0.36161 0.36255 0.36709 Eigenvalues --- 0.37877 0.39462 0.39658 0.42531 0.42744 Eigenvalues --- 0.43254 0.43404 0.45166 0.45837 0.46233 Eigenvalues --- 0.46586 0.46824 0.47010 0.47178 0.47898 Eigenvalues --- 0.48137 0.49205 0.49386 0.49873 0.51745 Eigenvalues --- 0.53312 0.53751 0.54172 0.56022 0.60415 Eigenvalues --- 0.64800 0.68259 1.29311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.83448591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69413739D-03 Quartic linear search produced a step of -0.81097. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93138 A23 1.86625 0.00000 -0.00000 0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 -0.00000 0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 0.00000 -0.00000 2.08685 A55 2.10355 0.00000 -0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 -0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 -0.00000 0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 -0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 -0.00000 0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 -0.00000 0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A72 2.06895 0.00000 -0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 0.00000 2.07351 A74 2.14072 -0.00000 -0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 -0.00000 0.00000 2.09626 A77 2.12395 0.00000 -0.00000 0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 0.00000 2.07865 A79 2.12434 0.00000 -0.00000 0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 0.00000 -0.00000 -0.00000 -0.00000 2.07909 A82 2.05505 -0.00000 -0.00000 0.00000 0.00000 2.05505 A83 2.14899 0.00000 0.00000 -0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 0.00000 0.00000 3.12135 D3 0.00730 0.00000 -0.00000 0.00000 0.00000 0.00730 D4 -3.11142 0.00000 -0.00000 -0.00000 -0.00000 -3.11142 D5 1.21176 0.00000 0.00001 0.00000 0.00001 1.21177 D6 -0.90989 -0.00000 0.00001 0.00000 0.00001 -0.90988 D7 -3.00711 -0.00000 0.00001 0.00000 0.00001 -3.00710 D8 0.00688 -0.00000 0.00000 -0.00000 0.00000 0.00688 D9 3.08294 -0.00000 -0.00001 0.00000 -0.00001 3.08293 D10 -0.00847 0.00000 -0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 -0.00000 0.00000 -0.00000 0.00000 3.14046 D12 -3.07727 0.00000 0.00001 -0.00000 0.00001 -3.07726 D13 0.07166 0.00000 0.00001 -0.00000 0.00001 0.07167 D14 -1.57957 -0.00000 -0.00002 -0.00000 -0.00002 -1.57959 D15 2.56553 -0.00000 -0.00002 -0.00000 -0.00002 2.56551 D16 0.51207 -0.00000 -0.00002 -0.00000 -0.00002 0.51205 D17 1.48217 -0.00000 -0.00003 0.00000 -0.00003 1.48214 D18 -0.65591 -0.00000 -0.00003 -0.00000 -0.00003 -0.65594 D19 -2.70937 -0.00000 -0.00003 -0.00000 -0.00003 -2.70940 D20 -0.00332 0.00000 -0.00000 0.00000 -0.00000 -0.00332 D21 3.13159 0.00000 -0.00000 0.00000 -0.00000 3.13159 D22 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D23 -3.13632 0.00000 -0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 -0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 0.00000 -0.00000 0.00000 -0.00000 3.13979 D26 -0.00638 0.00000 0.00000 -0.00000 0.00000 -0.00638 D27 -3.12794 0.00000 0.00000 -0.00000 -0.00000 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0.00401 -0.00000 0.00000 -0.00000 0.00000 0.00401 D101 -3.10955 0.00000 -0.00000 0.00000 0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 0.00000 -0.00000 0.02513 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 -0.00000 0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 0.00000 -0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.689581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941679 6.658601 2 9 0 -2.021701 10.798227 2.891773 3 9 0 2.340149 9.548732 -0.065744 4 8 0 1.107773 8.410821 4.429564 5 7 0 1.137127 11.162254 5.060793 6 7 0 2.176228 10.890421 5.875329 7 7 0 2.718795 12.534238 4.423074 8 7 0 -0.480998 7.355521 6.489423 9 7 0 3.709342 4.232337 12.048005 10 6 0 3.097581 11.737394 5.457456 11 6 0 1.480023 12.138085 4.199623 12 6 0 -0.086324 10.389880 5.134531 13 6 0 -0.045588 9.171318 4.177168 14 6 0 -1.328661 8.303244 4.362008 15 6 0 -1.298336 7.074225 3.443598 16 6 0 -1.460459 7.856836 5.794848 17 6 0 -2.194792 7.253663 8.031966 18 6 0 -0.875201 7.013577 7.768238 19 6 0 2.936705 4.705277 11.327123 20 6 0 0.108126 6.427777 8.697542 21 6 0 -0.141879 6.379934 10.075009 22 6 0 0.780130 5.813279 10.940724 23 6 0 1.975539 5.291981 10.432128 24 6 0 2.241597 5.342758 9.059769 25 6 0 1.310178 5.908486 8.201742 26 6 0 0.055288 9.666601 2.739409 27 6 0 1.169639 9.361762 1.958929 28 6 0 1.256978 9.855246 0.666156 29 6 0 0.273910 10.652368 0.102180 30 6 0 -0.842613 10.962891 0.872017 31 6 0 -0.929586 10.468178 2.162351 32 1 0 4.074021 11.786667 5.917683 33 1 0 0.802495 12.521154 3.448662 34 1 0 0.991266 7.991017 5.300426 35 1 0 -2.195767 8.921235 4.114664 36 1 0 -2.751485 7.047845 8.934005 37 1 0 -1.055153 6.803857 10.478660 38 1 0 0.585953 5.779278 12.006693 39 1 0 3.170574 4.938213 8.674148 40 1 0 1.505584 5.945794 7.136347 41 1 0 1.963363 8.748340 2.365254 42 1 0 0.385674 11.017508 -0.911568 43 1 0 -1.644745 11.582276 0.488362 44 1 0 -0.932468 11.037384 4.898109 45 1 0 -0.174747 10.048395 6.167502 46 1 0 -0.407986 6.477790 3.652697 47 1 0 -2.184015 6.456657 3.607654 48 1 0 -1.278020 7.380606 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820235 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664640 4.225886 4.798061 0.000000 5 N 5.452990 3.849073 5.507459 2.823065 0.000000 6 N 5.976535 5.150992 6.092894 3.062720 1.347996 7 N 7.640061 5.275502 5.404268 4.426963 2.188767 8 N 2.555761 5.212396 7.465873 2.807288 4.376131 9 N 9.344698 12.640900 13.299687 9.070200 10.171586 10 C 7.251160 5.802742 5.989130 4.010235 2.081227 11 C 6.587544 3.970865 5.063391 3.752858 1.345897 12 C 4.073208 2.990384 5.799842 2.416510 1.448734 13 C 4.022447 2.864280 4.882263 1.404386 2.478595 14 C 2.841782 2.977723 5.883570 2.439743 3.839576 15 C 3.722823 3.833530 5.628254 2.923692 5.025811 16 C 1.735085 4.170686 7.187049 2.960864 4.267561 17 C 1.717396 6.246237 9.560646 5.022275 5.933517 18 C 2.539891 6.278371 8.839500 4.126890 5.347078 19 C 8.189899 11.526706 12.394045 8.040670 9.175942 20 C 3.985000 7.572579 9.566477 4.811174 6.058057 21 C 4.697756 8.640250 10.910391 6.128392 7.046190 22 C 6.072623 9.873478 11.727302 7.017819 7.956919 23 C 6.756356 10.156458 11.333940 6.819894 8.000892 24 C 6.293372 9.272649 10.048628 5.668983 7.146901 25 C 4.977362 7.950267 9.091950 4.531222 6.123527 26 C 5.238771 2.370164 3.619858 2.354003 2.965835 27 C 6.417260 3.621917 2.346136 2.648047 3.586696 28 C 7.574846 4.073367 1.342717 4.033840 4.586444 29 C 7.798158 3.615651 2.348522 4.944301 5.058950 30 C 6.863511 2.344520 3.606829 4.793037 4.637344 31 C 5.543800 1.354142 4.062138 3.677473 3.626846 32 H 8.052999 6.876844 6.619370 4.733863 3.122419 33 H 6.741906 3.354801 4.852909 4.236768 2.134843 34 H 4.181185 4.770745 5.748194 0.973760 3.183621 35 H 2.831890 2.246966 6.200331 3.357538 4.126197 36 H 2.453791 7.148883 10.638359 6.086179 6.859405 37 H 4.418924 8.628445 11.412575 6.622095 7.290747 38 H 6.772906 10.727138 12.768310 8.038047 8.804871 39 H 7.120563 9.733208 9.916260 5.859236 7.478631 40 H 4.917206 7.348758 8.096158 3.682565 5.626289 41 H 6.584174 4.512205 2.586957 2.259940 3.711547 42 H 8.830683 4.506544 2.587024 5.986980 6.021191 43 H 7.284453 2.556015 4.507962 5.759128 5.368646 44 H 4.099423 2.295432 6.129106 3.358713 2.079731 45 H 3.528893 3.834565 6.740009 2.710523 2.046093 46 H 4.207836 4.674318 5.550652 2.576364 5.129747 47 H 3.481406 4.403187 6.597185 3.915375 5.940054 48 H 4.618333 3.532654 4.883525 3.300220 5.219050 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464692 6.428652 0.000000 9 N 9.207738 11.315578 7.629617 0.000000 10 C 1.319421 1.359553 5.750825 10.006771 0.000000 11 C 2.202126 1.319630 5.653469 11.360802 2.087867 12 C 2.432790 3.601823 3.346466 10.005925 3.472366 13 C 3.282611 4.360219 2.972073 10.022131 4.254808 14 C 4.611711 5.855505 2.478428 10.051284 5.708328 15 C 5.705196 6.848975 3.166105 10.353211 6.717503 16 C 4.736518 6.420748 1.301190 8.886271 5.995689 17 C 6.081357 8.065476 2.308009 7.753436 7.398726 18 C 5.284340 7.388141 1.381191 6.860739 6.590687 19 C 8.279878 10.440594 6.489054 1.157718 9.161307 20 C 5.670725 7.897818 2.466489 5.386494 6.901234 21 C 6.584484 8.831946 3.731381 4.830817 7.779349 22 C 7.306482 9.560829 4.876785 3.507953 8.398330 23 C 7.221303 9.439885 5.083079 2.596146 8.218861 24 C 6.396991 8.569949 4.250931 3.509539 7.389231 25 C 5.566140 7.756488 2.869539 4.833136 6.685961 26 C 3.978708 4.260556 4.437487 11.381269 4.575096 27 C 4.322986 4.305403 5.222545 11.599592 4.647609 28 C 5.389999 4.840283 6.571120 12.929721 5.466886 29 C 6.083152 5.309334 7.227445 13.990058 6.150559 30 C 5.843953 5.269038 6.685741 13.817502 6.095181 31 C 4.859072 4.763418 5.349151 12.575036 5.355996 32 H 2.099207 2.151594 6.380450 9.735591 1.080589 33 H 3.230347 2.149850 6.130036 12.292393 3.149119 34 H 3.184523 4.939124 1.996279 8.188128 4.300762 35 H 5.108031 6.107522 3.321351 10.945044 6.144377 36 H 6.957244 8.965097 3.350487 7.704958 8.263767 37 H 6.952156 9.151506 4.067923 5.637018 8.172972 38 H 8.139188 10.377368 5.836369 3.485727 9.203257 39 H 6.652134 8.716382 4.893912 3.488760 7.522054 40 H 5.146772 7.227815 2.520386 5.649502 6.236646 41 H 4.117578 4.374737 4.992356 10.825820 4.447764 42 H 7.020271 6.016837 8.302767 15.001195 6.959680 43 H 6.640626 5.952199 7.431857 14.707590 6.870634 44 H 3.261986 3.974663 4.036362 10.907616 4.128459 45 H 2.514251 4.194642 2.729285 9.137451 3.750335 46 H 5.575802 6.859358 2.970312 9.616426 6.573399 47 H 6.619089 7.851079 3.465951 10.531799 7.694362 48 H 6.030010 6.829801 4.171026 11.311918 6.892321 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336121 1.550192 0.000000 14 C 4.756163 2.548380 1.560126 0.000000 15 C 5.825250 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956447 2.519248 1.506547 2.483373 17 C 7.214478 4.761998 4.812062 3.914128 4.678563 18 C 6.674030 4.354097 4.270818 3.670323 4.345714 19 C 10.400472 8.933175 8.942116 8.924771 9.257292 20 C 7.397365 5.332084 5.290031 4.937469 5.477222 21 C 8.384929 6.363260 6.525766 6.143774 6.767204 22 C 9.270138 7.443648 7.596309 7.343462 7.881428 23 C 9.271397 7.635731 7.632741 7.538688 7.920493 24 C 8.389129 6.804421 6.612781 6.601529 6.860793 25 C 7.406329 5.607218 5.355499 5.238501 5.550065 26 C 3.204735 2.505951 1.524018 2.531182 3.008088 27 C 3.581203 3.566359 2.536460 3.624466 3.678039 28 C 4.212658 4.696452 3.806789 4.770069 4.688058 29 C 4.522289 5.052051 4.347542 5.121792 5.141998 30 C 4.224770 4.366845 3.843047 4.414748 4.684276 31 C 3.570054 3.090481 2.553975 3.112023 3.646435 32 H 3.131142 4.457893 5.180794 6.613874 7.562435 33 H 1.081539 2.859105 3.531482 4.813189 5.838026 34 H 4.318428 2.635007 1.931291 2.521939 3.087166 35 H 4.885363 2.765284 2.165576 1.093144 2.160361 36 H 8.138218 5.719116 5.870138 4.950113 5.679517 37 H 8.620175 6.508295 6.806826 6.303681 7.044454 38 H 10.108617 8.302784 8.556065 8.275106 8.863071 39 H 8.643928 7.270278 6.963167 7.082450 7.203635 40 H 6.853427 5.127507 4.644014 4.613835 4.771972 41 H 3.884443 3.816381 2.738217 3.875895 3.821540 42 H 5.345799 6.096885 5.430437 6.173878 6.111697 43 H 4.883294 5.043547 4.687997 5.084987 5.401476 44 H 2.742178 1.091383 2.188268 2.814231 4.237463 45 H 3.313248 1.091540 2.178847 2.763490 4.186621 46 H 5.991882 4.195681 2.767940 2.164035 1.091870 47 H 6.786327 4.711889 3.502371 2.170383 1.092123 48 H 5.787562 4.240174 2.810779 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715895 3.025207 2.502091 3.721552 1.400788 22 C 5.972972 4.402924 3.774322 2.455156 2.420963 23 C 6.315768 5.196214 4.264613 1.438429 2.790350 24 C 5.539451 4.938571 3.764853 2.455698 2.420779 25 C 4.155193 3.758076 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761377 10.327929 6.781749 27 C 4.888404 7.255705 6.591162 10.609827 7.425899 28 C 6.138533 8.540381 7.941085 11.958255 8.807416 29 C 6.574915 8.973694 8.563276 12.979126 9.578878 30 C 5.853510 8.176285 7.947075 12.757359 9.094504 31 C 4.505105 6.810744 6.585073 11.495750 7.753090 32 H 6.788897 8.019746 7.120516 8.983407 7.223132 33 H 5.690467 7.598478 7.197694 11.301014 8.072306 34 H 2.504679 4.260983 3.244871 7.134557 3.842403 35 H 2.120529 4.257471 4.328008 9.804904 5.703335 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817793 2.736313 2.724473 4.588993 2.160332 38 H 6.862293 5.069991 4.650051 2.672326 3.405782 39 H 6.185078 5.878848 4.636389 2.673430 3.405574 40 H 3.774799 4.025597 2.684694 4.598869 2.150006 41 H 4.927419 7.185815 6.345005 9.879719 6.994626 42 H 7.640293 10.040525 9.641592 14.004912 10.652590 43 H 6.486267 8.714666 8.629125 13.629436 9.850485 44 H 3.346461 5.072580 4.942868 9.818264 6.063581 45 H 2.568046 3.920119 3.501873 8.053058 4.426059 46 H 2.756498 4.792980 4.176486 8.557194 5.071424 47 H 2.695896 4.495540 4.397000 9.427583 5.582268 48 H 3.437556 5.712113 5.400472 10.232213 6.522817 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040651 9.090382 9.055528 7.963825 6.747981 27 C 8.745406 9.665199 9.434389 8.229423 7.135655 28 C 10.127246 11.051318 10.803422 9.580436 8.506750 29 C 10.857435 11.880533 11.761680 10.597271 9.443578 30 C 10.304833 11.425001 11.467211 10.398919 9.160043 31 C 8.941162 10.082214 10.179488 9.159733 7.891868 32 H 8.018101 8.471247 8.183201 7.399624 6.885402 33 H 9.083771 10.056196 10.119573 9.224147 8.159466 34 H 5.164906 6.049801 5.881153 4.765424 3.585565 35 H 6.797233 8.069105 8.395334 7.546507 6.170293 36 H 2.925412 4.245395 5.260437 5.277690 4.281525 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335570 9.140750 8.776162 7.516111 6.523497 42 H 11.936929 12.950537 12.805810 11.622168 10.488528 43 H 11.010303 12.182496 12.310676 11.291778 10.020962 44 H 7.008364 8.169300 8.490673 7.734524 6.499927 45 H 5.359786 6.452259 6.740493 6.028843 4.845821 46 H 6.428568 7.414077 7.283408 6.127399 4.895917 47 H 6.782543 7.935617 8.076622 7.110020 5.797890 48 H 7.827491 8.928394 8.918414 7.807385 6.525359 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544936 5.476068 6.264555 7.039002 7.092999 33 H 3.034771 3.512244 3.880201 3.869200 3.431277 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741194 4.020848 4.968504 5.019577 4.063760 36 H 7.287584 8.329533 9.607633 10.007334 9.163353 37 H 8.326126 9.169427 10.532908 11.146693 10.470450 38 H 10.063570 10.683279 12.069448 12.867083 12.364937 39 H 8.202668 8.286476 9.589942 10.701442 10.643104 40 H 5.939765 6.211871 7.563662 8.552681 8.362243 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741294 3.983132 4.909230 4.960294 4.027783 45 H 3.456950 4.471121 5.687877 6.111809 5.415210 46 H 3.349213 3.697978 4.806115 5.522522 5.295018 47 H 4.008998 4.733384 5.660676 5.994475 5.439597 48 H 2.668683 3.179066 3.942094 4.286194 3.916993 31 32 33 34 35 31 C 0.000000 32 H 6.393513 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435483 4.928624 4.897632 0.000000 35 H 2.794239 7.125435 4.732076 3.525410 0.000000 36 H 7.802134 8.839806 8.525073 5.301006 5.200429 37 H 9.088674 8.481706 9.249822 5.693091 6.803288 38 H 11.008802 9.237499 10.896774 7.073196 8.938344 39 H 9.476039 7.437448 9.508653 5.044898 8.090177 40 H 7.150010 6.495983 7.571572 2.796080 5.628837 41 H 3.371672 5.128943 4.093350 3.183354 4.515384 42 H 3.388311 7.799627 4.631015 6.936516 6.026708 43 H 2.134222 7.888193 3.953967 6.557564 4.531537 44 H 2.794346 5.163903 2.704175 3.625323 2.586077 45 H 4.097222 4.597394 3.802844 2.518772 3.093405 46 H 4.291433 7.307716 6.166777 2.638707 3.062679 47 H 4.444636 8.538633 6.761852 3.911797 2.516216 48 H 3.115893 7.775903 5.644757 3.736554 2.484331 36 37 38 39 40 36 H 0.000000 37 H 2.307170 0.000000 38 H 4.710538 2.465336 0.000000 39 H 6.291967 4.959199 4.300408 0.000000 40 H 4.750656 4.297057 4.959206 2.480372 0.000000 41 H 8.262565 8.872418 10.181844 7.468371 5.552220 42 H 11.069567 12.229805 13.941329 11.687576 9.578382 43 H 9.649602 11.089948 13.089032 11.590425 9.267696 44 H 5.959338 7.005737 8.971358 8.263976 6.072733 45 H 4.826637 5.467013 7.273252 6.602152 4.538007 46 H 5.805960 6.864322 8.441865 6.355419 4.010060 47 H 5.389021 6.971772 8.869917 7.526397 5.130867 48 H 6.710893 8.106942 9.920530 8.073339 5.681932 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476708 5.957368 4.500012 0.000000 45 H 4.551785 7.167041 6.063523 1.778651 0.000000 46 H 3.526500 6.486250 6.131750 4.755631 4.373542 47 H 4.898583 6.915781 6.024347 4.920844 4.846707 48 H 3.518262 5.189462 4.628720 4.444696 4.750114 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363022 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461503277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000059 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000030 0.000002 0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1358 256. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000020 -0.000003688 -0.000001773 2 9 -0.000001047 -0.000001543 -0.000000389 3 9 0.000001611 0.000003771 0.000001251 4 8 0.000000576 0.000000973 0.000000332 5 7 -0.000002425 0.000000897 0.000001040 6 7 -0.000002497 0.000001646 0.000001467 7 7 -0.000003525 0.000002811 0.000002442 8 7 0.000000692 -0.000001078 -0.000000704 9 7 0.000001194 0.000001268 0.000000238 10 6 -0.000003205 0.000002730 0.000002436 11 6 -0.000003160 0.000001556 0.000001809 12 6 -0.000001723 -0.000000343 0.000000460 13 6 -0.000000105 0.000000179 0.000000023 14 6 0.000000674 -0.000001325 -0.000000915 15 6 0.000002393 -0.000000975 -0.000001248 16 6 0.000000575 -0.000001875 -0.000001052 17 6 0.000000066 -0.000003383 -0.000001611 18 6 0.000000426 -0.000001960 -0.000001045 19 6 0.000001069 0.000000725 0.000000022 20 6 0.000000565 -0.000001270 -0.000000781 21 6 -0.000000012 -0.000001902 -0.000000928 22 6 0.000000119 -0.000001290 -0.000000640 23 6 0.000000886 0.000000049 -0.000000287 24 6 0.000001473 0.000000752 -0.000000135 25 6 0.000001293 0.000000058 -0.000000371 26 6 0.000000221 0.000000580 0.000000212 27 6 0.000000828 0.000001964 0.000000672 28 6 0.000000898 0.000002453 0.000000910 29 6 0.000000399 0.000001661 0.000000630 30 6 -0.000000280 0.000000289 0.000000215 31 6 -0.000000416 -0.000000219 0.000000069 32 1 -0.000003463 0.000003603 0.000002811 33 1 -0.000003036 0.000001120 0.000001481 34 1 0.000000630 0.000000772 0.000000166 35 1 0.000000201 -0.000002146 -0.000001036 36 1 -0.000000163 -0.000004218 -0.000001926 37 1 -0.000000639 -0.000002986 -0.000001208 38 1 -0.000000331 -0.000001828 -0.000000756 39 1 0.000002059 0.000001790 0.000000195 40 1 0.000001774 0.000000618 -0.000000271 41 1 0.000001235 0.000002626 0.000000838 42 1 0.000000520 0.000002097 0.000000823 43 1 -0.000000712 -0.000000388 0.000000044 44 1 -0.000002314 -0.000001143 0.000000203 45 1 -0.000001787 -0.000000697 0.000000259 46 1 0.000002850 -0.000000229 -0.000000917 47 1 0.000002890 -0.000001877 -0.000001943 48 1 0.000002700 -0.000000624 -0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000045 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 38 73 77 96 105 108 110 112 135 DE= 3.73D-11 DEPred=-7.69D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00176 0.00231 0.00345 0.00394 0.00459 Eigenvalues --- 0.00734 0.00955 0.00976 0.01451 0.01622 Eigenvalues --- 0.01708 0.01830 0.01917 0.02044 0.02106 Eigenvalues --- 0.02150 0.02153 0.02181 0.02201 0.02205 Eigenvalues --- 0.02212 0.02218 0.02233 0.02235 0.02251 Eigenvalues --- 0.02265 0.02280 0.02305 0.02350 0.02417 Eigenvalues --- 0.02513 0.02933 0.03452 0.04470 0.04553 Eigenvalues --- 0.04669 0.05002 0.05246 0.05493 0.05537 Eigenvalues --- 0.05661 0.05881 0.06525 0.06872 0.07365 Eigenvalues --- 0.07485 0.08516 0.08855 0.09546 0.12395 Eigenvalues --- 0.14313 0.15242 0.15662 0.15753 0.15906 Eigenvalues --- 0.15962 0.15971 0.15995 0.15999 0.16005 Eigenvalues --- 0.16012 0.16026 0.16112 0.17348 0.17536 Eigenvalues --- 0.18788 0.19689 0.20409 0.21985 0.22027 Eigenvalues --- 0.22692 0.22826 0.23010 0.23782 0.24284 Eigenvalues --- 0.24401 0.24553 0.24699 0.24888 0.24993 Eigenvalues --- 0.25129 0.25352 0.25883 0.26447 0.27111 Eigenvalues --- 0.28416 0.29284 0.29888 0.30418 0.31191 Eigenvalues --- 0.32839 0.33617 0.34249 0.34405 0.34549 Eigenvalues --- 0.34627 0.34750 0.34942 0.35208 0.35416 Eigenvalues --- 0.35478 0.35500 0.35531 0.35567 0.35612 Eigenvalues --- 0.35672 0.35991 0.36148 0.36283 0.36655 Eigenvalues --- 0.38046 0.39631 0.40291 0.42527 0.42739 Eigenvalues --- 0.43334 0.43483 0.45169 0.45838 0.46227 Eigenvalues --- 0.46587 0.46906 0.47023 0.47201 0.47913 Eigenvalues --- 0.48141 0.49296 0.49433 0.49970 0.51824 Eigenvalues --- 0.53338 0.53985 0.54169 0.56030 0.60378 Eigenvalues --- 0.64798 0.68203 1.29282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.75750004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76433217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.084996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962874 7.941670 6.658592 2 9 0 -2.021695 10.798225 2.891786 3 9 0 2.340154 9.548754 -0.065744 4 8 0 1.107779 8.410805 4.429557 5 7 0 1.137126 11.162250 5.060789 6 7 0 2.176252 10.890409 5.875292 7 7 0 2.718758 12.534277 4.423073 8 7 0 -0.480997 7.355511 6.489419 9 7 0 3.709333 4.232343 12.048017 10 6 0 3.097581 11.737409 5.457421 11 6 0 1.479987 12.138112 4.199639 12 6 0 -0.086315 10.389862 5.134538 13 6 0 -0.045581 9.171306 4.177168 14 6 0 -1.328655 8.303233 4.362002 15 6 0 -1.298325 7.074213 3.443593 16 6 0 -1.460457 7.856825 5.794842 17 6 0 -2.194793 7.253657 8.031960 18 6 0 -0.875203 7.013570 7.768234 19 6 0 2.936696 4.705281 11.327132 20 6 0 0.108123 6.427773 8.697542 21 6 0 -0.141865 6.379977 10.075014 22 6 0 0.780143 5.813324 10.940732 23 6 0 1.975532 5.291982 10.432134 24 6 0 2.241572 5.342712 9.059770 25 6 0 1.310154 5.908438 8.201739 26 6 0 0.055295 9.666600 2.739413 27 6 0 1.169646 9.361768 1.958930 28 6 0 1.256983 9.855262 0.666160 29 6 0 0.273913 10.652387 0.102190 30 6 0 -0.842609 10.962903 0.872030 31 6 0 -0.929581 10.468181 2.162361 32 1 0 4.074032 11.786683 5.917626 33 1 0 0.802435 12.521192 3.448706 34 1 0 0.991275 7.991002 5.300419 35 1 0 -2.195760 8.921223 4.114654 36 1 0 -2.751487 7.047839 8.933999 37 1 0 -1.055122 6.803936 10.478664 38 1 0 0.585981 5.779359 12.006705 39 1 0 3.170533 4.938132 8.674147 40 1 0 1.505545 5.945711 7.136340 41 1 0 1.963371 8.748344 2.365249 42 1 0 0.385677 11.017534 -0.911556 43 1 0 -1.644742 11.582290 0.488380 44 1 0 -0.932468 11.037359 4.898131 45 1 0 -0.174722 10.048370 6.167508 46 1 0 -0.407993 6.477761 3.652718 47 1 0 -2.184022 6.456663 3.607621 48 1 0 -1.277971 7.380594 2.395327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452991 3.849057 5.507447 2.823077 0.000000 6 N 5.976557 5.150977 6.092848 3.062715 1.347996 7 N 7.640061 5.275472 5.404272 4.426999 2.188767 8 N 2.555762 5.212388 7.465880 2.807291 4.376136 9 N 9.344696 12.640888 13.299702 9.070202 10.171588 10 C 7.251177 5.802718 5.989094 4.010251 2.081228 11 C 6.587533 3.970838 5.063413 3.752895 1.345897 12 C 4.073202 2.990384 5.799840 2.416510 1.448734 13 C 4.022446 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883571 2.439742 3.839578 15 C 3.722824 3.833539 5.628262 2.923686 5.025813 16 C 1.735085 4.170678 7.187053 2.960866 4.267564 17 C 1.717396 6.246224 9.560650 5.022279 5.933518 18 C 2.539891 6.278360 8.839507 4.126893 5.347080 19 C 8.189897 11.526694 12.394060 8.040672 9.175945 20 C 3.985000 7.572567 9.566487 4.811177 6.058060 21 C 4.697756 8.640222 10.910386 6.128381 7.046163 22 C 6.072623 9.873452 11.727301 7.017810 7.956895 23 C 6.756354 10.156446 11.333954 6.819897 8.000895 24 C 6.293369 9.272653 10.048657 5.669000 7.146934 25 C 4.977359 7.950273 9.091979 4.531243 6.123565 26 C 5.238768 2.370164 3.619858 2.354003 2.965824 27 C 6.417260 3.621917 2.346136 2.648048 3.586686 28 C 7.574844 4.073367 1.342717 4.033841 4.586430 29 C 7.798153 3.615651 2.348522 4.944302 5.058932 30 C 6.863503 2.344520 3.606829 4.793038 4.637326 31 C 5.543792 1.354142 4.062138 3.677473 3.626830 32 H 8.053025 6.876820 6.619318 4.733874 3.122419 33 H 6.741880 3.354771 4.852971 4.236813 2.134843 34 H 4.181191 4.770744 5.748197 0.973760 3.183631 35 H 2.831891 2.246963 6.200326 3.357537 4.126197 36 H 2.453792 7.148869 10.638363 6.086182 6.859406 37 H 4.418926 8.628402 11.412557 6.622074 7.290694 38 H 6.772907 10.727103 12.768300 8.038032 8.804830 39 H 7.120560 9.733222 9.916303 5.859263 7.478686 40 H 4.917201 7.348779 8.096203 3.682606 5.626360 41 H 6.584178 4.512205 2.586957 2.259942 3.711543 42 H 8.830678 4.506544 2.587024 5.986981 6.021172 43 H 7.284442 2.556015 4.507962 5.759128 5.368626 44 H 4.099398 2.295435 6.129115 3.358713 2.079730 45 H 3.528901 3.834573 6.740003 2.710517 2.046094 46 H 4.207817 4.674341 5.550700 2.576374 5.129765 47 H 3.481419 4.403173 6.597182 3.915380 5.940056 48 H 4.618347 3.532676 4.883505 3.300186 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464709 6.428673 0.000000 9 N 9.207753 11.315614 7.629617 0.000000 10 C 1.319421 1.359553 5.750849 10.006808 0.000000 11 C 2.202126 1.319630 5.653479 11.360819 2.087868 12 C 2.432791 3.601824 3.346455 10.005907 3.472367 13 C 3.282603 4.360231 2.972071 10.022126 4.254809 14 C 4.611713 5.855512 2.478428 10.051283 5.708334 15 C 5.705191 6.848988 3.166103 10.353211 6.717507 16 C 4.736534 6.420759 1.301190 8.886270 5.995706 17 C 6.081383 8.065482 2.308009 7.753435 7.398750 18 C 5.284362 7.388157 1.381191 6.860738 6.590715 19 C 8.279895 10.440629 6.489054 1.157718 9.161344 20 C 5.670748 7.897842 2.466489 5.386493 6.901267 21 C 6.584477 8.831932 3.731376 4.830817 7.779348 22 C 7.306477 9.560822 4.876782 3.507953 8.398333 23 C 7.221322 9.439918 5.083079 2.596146 8.218899 24 C 6.397040 8.570022 4.250934 3.509539 7.389304 25 C 5.566195 7.756561 2.869544 4.833136 6.686036 26 C 3.978681 4.260554 4.437487 11.381268 4.575077 27 C 4.322949 4.305410 5.222549 11.599599 4.647585 28 C 5.389957 4.840279 6.571124 12.929730 5.466851 29 C 6.083112 5.309313 7.227446 13.990063 6.150518 30 C 5.843920 5.269009 6.685739 13.817500 6.095143 31 C 4.859046 4.763396 5.349147 12.575031 5.355968 32 H 2.099207 2.151594 6.380480 9.735643 1.080589 33 H 3.230347 2.149850 6.130041 12.292405 3.149119 34 H 3.184527 4.939158 1.996285 8.188128 4.300783 35 H 5.108035 6.107517 3.321352 10.945043 6.144379 36 H 6.957273 8.965102 3.350487 7.704954 8.263792 37 H 6.952128 9.151457 4.067915 5.637019 8.172942 38 H 8.139166 10.377338 5.836364 3.485726 9.203239 39 H 6.652202 8.716487 4.893917 3.488759 7.522154 40 H 5.146857 7.227926 2.520395 5.649503 6.236755 41 H 4.117543 4.374761 4.992363 10.825832 4.447748 42 H 7.020229 6.016813 8.302768 15.001201 6.959634 43 H 6.640595 5.952161 7.431853 14.707584 6.870594 44 H 3.261990 3.974656 4.036339 10.907586 4.128459 45 H 2.514259 4.194641 2.729271 9.137419 3.750339 46 H 5.575807 6.859403 2.970294 9.616408 6.573424 47 H 6.619095 7.851090 3.465975 10.531833 7.694373 48 H 6.029976 6.829791 4.171017 11.311901 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756168 2.548380 1.560126 0.000000 15 C 5.825264 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956441 2.519247 1.506547 2.483373 17 C 7.214471 4.761986 4.812060 3.914128 4.678565 18 C 6.674033 4.354083 4.270814 3.670322 4.345714 19 C 10.400488 8.933156 8.942112 8.924770 9.257291 20 C 7.397373 5.332068 5.290027 4.937468 5.477222 21 C 8.384900 6.363220 6.525748 6.143768 6.767208 22 C 9.270117 7.443610 7.596293 7.343457 7.881431 23 C 9.271411 7.635713 7.632737 7.538686 7.920492 24 C 8.389180 6.804427 6.612791 6.601532 6.860788 25 C 7.406382 5.607228 5.355512 5.238506 5.550059 26 C 3.204743 2.505950 1.524018 2.531182 3.008094 27 C 3.581225 3.566357 2.536461 3.624467 3.678045 28 C 4.212672 4.696450 3.806789 4.770069 4.688067 29 C 4.522287 5.052050 4.347542 5.121791 5.142007 30 C 4.224754 4.366845 3.843047 4.414747 4.684285 31 C 3.570040 3.090480 2.553975 3.112022 3.646444 32 H 3.131143 4.457895 5.180792 6.613881 7.562436 33 H 1.081539 2.859104 3.531504 4.813194 5.838048 34 H 4.318458 2.635003 1.931290 2.521941 3.087163 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138207 5.719105 5.870135 4.950114 5.679519 37 H 8.620114 6.508236 6.806796 6.303671 7.044460 38 H 10.108574 8.302734 8.556041 8.275099 8.863078 39 H 8.644008 7.270299 6.963187 7.082456 7.203626 40 H 6.853517 5.127544 4.644046 4.613844 4.771959 41 H 3.884478 3.816379 2.738217 3.875897 3.821544 42 H 5.345795 6.096884 5.430437 6.173878 6.111707 43 H 4.883268 5.043547 4.687996 5.084985 5.401486 44 H 2.742168 1.091383 2.188266 2.814222 4.237459 45 H 3.313245 1.091540 2.178847 2.763498 4.186623 46 H 5.991925 4.195688 2.767956 2.164035 1.091870 47 H 6.786333 4.711889 3.502371 2.170383 1.092123 48 H 5.787560 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539453 4.938567 3.764853 2.455697 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761375 10.327928 6.781748 27 C 4.888407 7.255707 6.591165 10.609833 7.425905 28 C 6.138535 8.540382 7.941088 11.958264 8.807421 29 C 6.574914 8.973691 8.563275 12.979130 9.578879 30 C 5.853506 8.176277 7.947070 12.757357 9.094500 31 C 4.505100 6.810736 6.585067 11.495745 7.753085 32 H 6.788920 8.019782 7.120553 8.983460 7.223177 33 H 5.690462 7.598455 7.197687 11.301024 8.072305 34 H 2.504685 4.260989 3.244876 7.134557 3.842407 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736322 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405574 40 H 3.774804 4.025589 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879730 6.994636 42 H 7.640292 10.040521 9.641591 14.004918 10.652591 43 H 6.486262 8.714655 8.629117 13.629431 9.850478 44 H 3.346440 5.072549 4.942838 9.818234 6.063551 45 H 2.568047 3.920113 3.501857 8.053027 4.426036 46 H 2.756482 4.792956 4.176463 8.557176 5.071402 47 H 2.695911 4.495564 4.397027 9.427616 5.582298 48 H 3.437557 5.712120 5.400468 10.232197 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090368 9.055527 7.963839 6.747998 27 C 8.745397 9.665192 9.434395 8.229445 7.135679 28 C 10.127236 11.051311 10.803430 9.580460 8.506774 29 C 10.857420 11.880521 11.761683 10.597290 9.443598 30 C 10.304813 11.424984 11.467208 10.398933 9.160057 31 C 8.941140 10.082195 10.179483 9.159743 7.891880 32 H 8.018113 8.471264 8.183253 7.399712 6.885489 33 H 9.083732 10.056165 10.119581 9.224193 8.159512 34 H 5.164897 6.049793 5.881154 4.765438 3.585585 35 H 6.797228 8.069100 8.395334 7.546511 6.170298 36 H 2.925420 4.245399 5.260433 5.277681 4.281515 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140748 8.776174 7.516138 6.523525 42 H 11.936915 12.950526 12.805814 11.622189 10.488549 43 H 11.010279 12.182475 12.310671 11.291789 10.020974 44 H 7.008308 8.169248 8.490643 7.734519 6.499925 45 H 5.359738 6.452213 6.740464 6.028837 4.845822 46 H 6.428551 7.414060 7.283388 6.127376 4.895891 47 H 6.782584 7.935658 8.076654 7.110041 5.797908 48 H 7.827487 8.928388 8.918400 7.807364 6.525340 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544911 5.476034 6.264507 7.038951 7.092955 33 H 3.034800 3.512298 3.880252 3.869230 3.431282 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287581 8.329535 9.607633 10.007331 9.163345 37 H 8.326097 9.169404 10.532884 11.146664 10.470415 38 H 10.063547 10.683263 12.069432 12.867061 12.364910 39 H 8.202694 8.286510 9.589979 10.701475 10.643130 40 H 5.939799 6.211912 7.563703 8.552718 8.362274 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909239 4.960303 4.027792 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349248 3.698022 4.806162 5.522568 5.295057 47 H 4.008993 4.733383 5.660670 5.994464 5.439582 48 H 2.668673 3.179045 3.942080 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978157 4.163943 0.000000 34 H 4.435483 4.928644 4.897665 0.000000 35 H 2.794233 7.125438 4.732065 3.525413 0.000000 36 H 7.802126 8.839845 8.525046 5.301012 5.200431 37 H 9.088639 8.481690 9.249749 5.693074 6.803277 38 H 11.008774 9.237496 10.896721 7.073182 8.938337 39 H 9.476061 7.437564 9.508729 5.044921 8.090185 40 H 7.150038 6.496102 7.571656 2.796122 5.628847 41 H 3.371672 5.128916 4.093413 3.183356 4.515382 42 H 3.388311 7.799569 4.631043 6.936517 6.026701 43 H 2.134222 7.888147 3.953953 6.557564 4.531530 44 H 2.794353 5.163904 2.704160 3.625316 2.586073 45 H 4.097226 4.597400 3.802837 2.518760 3.093423 46 H 4.291466 7.307737 6.166833 2.638706 3.062679 47 H 4.444624 8.538646 6.761856 3.911812 2.516203 48 H 3.115902 7.775870 5.644772 3.736527 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307192 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291956 4.959199 4.300408 0.000000 40 H 4.750641 4.297057 4.959206 2.480373 0.000000 41 H 8.262571 8.872402 10.181834 7.468410 5.552267 42 H 11.069563 12.229776 13.941307 11.687611 9.578419 43 H 9.649591 11.089910 13.089001 11.590448 9.267724 44 H 5.959307 7.005660 8.971292 8.263987 6.072757 45 H 4.826632 5.466948 7.273194 6.602158 4.538033 46 H 5.805935 6.864306 8.441850 6.355395 4.010028 47 H 5.389045 6.971817 8.869964 7.526412 5.130871 48 H 6.710902 8.106943 9.920527 8.073313 5.681906 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551778 7.167041 6.063527 1.778651 0.000000 46 H 3.526541 6.486297 6.131787 4.755635 4.373538 47 H 4.898587 6.915769 6.024329 4.920831 4.846717 48 H 3.518230 5.189463 4.628738 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460368727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000036 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000065 -0.000003619 -0.000001733 2 9 -0.000001066 -0.000001508 -0.000000408 3 9 0.000001605 0.000003773 0.000001253 4 8 0.000000588 0.000001085 0.000000303 5 7 -0.000002310 0.000000967 0.000001300 6 7 -0.000002647 0.000001632 0.000001860 7 7 -0.000003437 0.000002697 0.000002272 8 7 0.000000552 -0.000001086 -0.000000853 9 7 0.000001113 0.000001304 0.000000155 10 6 -0.000003483 0.000002797 0.000002192 11 6 -0.000002942 0.000001606 0.000001731 12 6 -0.000001743 -0.000000332 0.000000400 13 6 -0.000000031 0.000000098 -0.000000052 14 6 0.000000723 -0.000001325 -0.000000836 15 6 0.000002408 -0.000000962 -0.000001201 16 6 0.000000553 -0.000002011 -0.000001086 17 6 -0.000000011 -0.000003400 -0.000001614 18 6 0.000000449 -0.000001951 -0.000000955 19 6 0.000001231 0.000000616 0.000000165 20 6 0.000000622 -0.000001274 -0.000000774 21 6 -0.000000029 -0.000001975 -0.000000909 22 6 0.000000028 -0.000001275 -0.000000669 23 6 0.000000841 0.000000084 -0.000000280 24 6 0.000001485 0.000000780 -0.000000177 25 6 0.000001297 0.000000130 -0.000000396 26 6 0.000000155 0.000000553 0.000000224 27 6 0.000000770 0.000001960 0.000000712 28 6 0.000000884 0.000002473 0.000000910 29 6 0.000000463 0.000001648 0.000000603 30 6 -0.000000295 0.000000290 0.000000278 31 6 -0.000000341 -0.000000267 0.000000045 32 1 -0.000003508 0.000003590 0.000002789 33 1 -0.000003020 0.000001115 0.000001479 34 1 0.000000658 0.000000725 0.000000129 35 1 0.000000234 -0.000002125 -0.000001040 36 1 -0.000000167 -0.000004193 -0.000001937 37 1 -0.000000651 -0.000003015 -0.000001199 38 1 -0.000000345 -0.000001862 -0.000000741 39 1 0.000002105 0.000001810 0.000000190 40 1 0.000001808 0.000000647 -0.000000263 41 1 0.000001235 0.000002635 0.000000834 42 1 0.000000500 0.000002085 0.000000825 43 1 -0.000000731 -0.000000386 0.000000029 44 1 -0.000002246 -0.000001092 0.000000236 45 1 -0.000001786 -0.000000695 0.000000211 46 1 0.000002881 -0.000000164 -0.000001011 47 1 0.000002928 -0.000001931 -0.000001860 48 1 0.000002608 -0.000000651 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004193 RMS 0.000001583 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 0.000000053 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 38 73 76 77 96 105 108 110 112 136 DE= -6.82D-11 DEPred=-4.08D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00175 0.00222 0.00321 0.00367 0.00474 Eigenvalues --- 0.00731 0.00943 0.00970 0.01406 0.01600 Eigenvalues --- 0.01712 0.01832 0.01913 0.02045 0.02106 Eigenvalues --- 0.02150 0.02153 0.02178 0.02202 0.02204 Eigenvalues --- 0.02212 0.02219 0.02232 0.02235 0.02247 Eigenvalues --- 0.02264 0.02280 0.02303 0.02349 0.02417 Eigenvalues --- 0.02512 0.02941 0.03448 0.04489 0.04550 Eigenvalues --- 0.04742 0.05061 0.05159 0.05491 0.05534 Eigenvalues --- 0.05662 0.05848 0.06655 0.06880 0.07321 Eigenvalues --- 0.07713 0.08470 0.08824 0.09610 0.12405 Eigenvalues --- 0.14285 0.15187 0.15675 0.15786 0.15909 Eigenvalues --- 0.15960 0.15977 0.15993 0.16000 0.16010 Eigenvalues --- 0.16014 0.16025 0.16120 0.17277 0.17556 Eigenvalues --- 0.18775 0.19687 0.20456 0.21966 0.22067 Eigenvalues --- 0.22769 0.22906 0.22965 0.23832 0.24139 Eigenvalues --- 0.24383 0.24571 0.24646 0.24903 0.24991 Eigenvalues --- 0.25221 0.25673 0.25890 0.26614 0.26994 Eigenvalues --- 0.28417 0.29329 0.29898 0.30436 0.31285 Eigenvalues --- 0.32420 0.33493 0.34319 0.34438 0.34555 Eigenvalues --- 0.34639 0.34802 0.34957 0.35210 0.35425 Eigenvalues --- 0.35473 0.35499 0.35539 0.35572 0.35647 Eigenvalues --- 0.35678 0.35991 0.36131 0.36240 0.36694 Eigenvalues --- 0.37850 0.39752 0.40684 0.42549 0.42777 Eigenvalues --- 0.43421 0.44040 0.45194 0.45844 0.46249 Eigenvalues --- 0.46717 0.46997 0.47107 0.47412 0.47934 Eigenvalues --- 0.48112 0.49359 0.49911 0.51152 0.51866 Eigenvalues --- 0.53410 0.53754 0.54424 0.56200 0.60374 Eigenvalues --- 0.64777 0.68659 1.29352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.33113706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75297485D-03 Quartic linear search produced a step of -0.09721. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 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0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 -0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 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2.09032 A58 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 -0.00000 0.00000 0.00000 2.10593 A67 2.12978 0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 -0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 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-0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 -0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 -0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 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=-7.057055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941671 6.658594 2 9 0 -2.021696 10.798225 2.891786 3 9 0 2.340152 9.548754 -0.065744 4 8 0 1.107778 8.410807 4.429557 5 7 0 1.137129 11.162252 5.060784 6 7 0 2.176252 10.890416 5.875292 7 7 0 2.718766 12.534270 4.423059 8 7 0 -0.480996 7.355516 6.489423 9 7 0 3.709331 4.232337 12.048017 10 6 0 3.097585 11.737409 5.457416 11 6 0 1.479994 12.138106 4.199626 12 6 0 -0.086313 10.389865 5.134537 13 6 0 -0.045581 9.171309 4.177168 14 6 0 -1.328655 8.303236 4.362005 15 6 0 -1.298327 7.074214 3.443598 16 6 0 -1.460456 7.856829 5.794845 17 6 0 -2.194794 7.253656 8.031962 18 6 0 -0.875203 7.013572 7.768237 19 6 0 2.936695 4.705276 11.327133 20 6 0 0.108122 6.427773 8.697544 21 6 0 -0.141873 6.379959 10.075014 22 6 0 0.780134 5.813304 10.940731 23 6 0 1.975532 5.291979 10.432135 24 6 0 2.241579 5.342728 9.059773 25 6 0 1.310162 5.908455 8.201743 26 6 0 0.055293 9.666600 2.739412 27 6 0 1.169644 9.361769 1.958929 28 6 0 1.256981 9.855262 0.666159 29 6 0 0.273911 10.652386 0.102189 30 6 0 -0.842612 10.962902 0.872029 31 6 0 -0.929583 10.468181 2.162361 32 1 0 4.074034 11.786686 5.917623 33 1 0 0.802446 12.521181 3.448688 34 1 0 0.991276 7.991007 5.300420 35 1 0 -2.195761 8.921226 4.114657 36 1 0 -2.751490 7.047836 8.933999 37 1 0 -1.055137 6.803904 10.478664 38 1 0 0.585965 5.779325 12.006703 39 1 0 3.170546 4.938162 8.674152 40 1 0 1.505560 5.945742 7.136346 41 1 0 1.963370 8.748345 2.365249 42 1 0 0.385674 11.017532 -0.911557 43 1 0 -1.644745 11.582288 0.488379 44 1 0 -0.932466 11.037363 4.898130 45 1 0 -0.174717 10.048375 6.167507 46 1 0 -0.408003 6.477753 3.652736 47 1 0 -2.184032 6.456674 3.607617 48 1 0 -1.277956 7.380593 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820224 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664645 4.225886 4.798062 0.000000 5 N 5.452997 3.849058 5.507443 2.823076 0.000000 6 N 5.976561 5.150978 6.092851 3.062719 1.347996 7 N 7.640067 5.275475 5.404259 4.426993 2.188767 8 N 2.555761 5.212388 7.465882 2.807293 4.376137 9 N 9.344697 12.640891 13.299705 9.070206 10.171596 10 C 7.251181 5.802720 5.989092 4.010250 2.081228 11 C 6.587539 3.970839 5.063398 3.752888 1.345897 12 C 4.073207 2.990384 5.799838 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439742 3.839578 15 C 3.722821 3.833538 5.628265 2.923685 5.025812 16 C 1.735085 4.170678 7.187054 2.960867 4.267566 17 C 1.717396 6.246226 9.560652 5.022281 5.933526 18 C 2.539891 6.278361 8.839509 4.126896 5.347086 19 C 8.189898 11.526697 12.394063 8.040675 9.175953 20 C 3.985000 7.572569 9.566489 4.811180 6.058066 21 C 4.697757 8.640230 10.910394 6.128390 7.046182 22 C 6.072623 9.873460 11.727308 7.017818 7.956913 23 C 6.756355 10.156448 11.333956 6.819900 8.000902 24 C 6.293370 9.272650 10.048654 5.668996 7.146928 25 C 4.977360 7.950269 9.091975 4.531238 6.123557 26 C 5.238770 2.370164 3.619858 2.354003 2.965824 27 C 6.417261 3.621917 2.346136 2.648047 3.586684 28 C 7.574845 4.073366 1.342717 4.033840 4.586427 29 C 7.798154 3.615651 2.348522 4.944302 5.058930 30 C 6.863504 2.344520 3.606829 4.793038 4.637325 31 C 5.543793 1.354142 4.062138 3.677473 3.626829 32 H 8.053028 6.876822 6.619318 4.733875 3.122419 33 H 6.741888 3.354772 4.852947 4.236804 2.134843 34 H 4.181194 4.770744 5.748197 0.973760 3.183629 35 H 2.831891 2.246962 6.200327 3.357537 4.126198 36 H 2.453792 7.148871 10.638364 6.086185 6.859415 37 H 4.418926 8.628415 11.412569 6.622087 7.290723 38 H 6.772907 10.727114 12.768310 8.038043 8.804855 39 H 7.120561 9.733215 9.916295 5.859255 7.478671 40 H 4.917203 7.348769 8.096193 3.682592 5.626337 41 H 6.584180 4.512205 2.586957 2.259941 3.711540 42 H 8.830678 4.506544 2.587024 5.986981 6.021170 43 H 7.284443 2.556015 4.507962 5.759128 5.368625 44 H 4.099403 2.295436 6.129114 3.358713 2.079731 45 H 3.528908 3.834574 6.740001 2.710516 2.046093 46 H 4.207803 4.674348 5.550721 2.576382 5.129773 47 H 3.481418 4.403162 6.597180 3.915385 5.940057 48 H 4.618350 3.532679 4.883495 3.300173 5.219024 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464711 6.428672 0.000000 9 N 9.207762 11.315621 7.629617 0.000000 10 C 1.319421 1.359553 5.750850 10.006816 0.000000 11 C 2.202126 1.319630 5.653478 11.360826 2.087867 12 C 2.432790 3.601824 3.346456 10.005912 3.472367 13 C 3.282605 4.360228 2.972072 10.022129 4.254809 14 C 4.611715 5.855510 2.478428 10.051284 5.708334 15 C 5.705193 6.848984 3.166103 10.353209 6.717506 16 C 4.736536 6.420759 1.301190 8.886270 5.995707 17 C 6.081389 8.065490 2.308009 7.753436 7.398757 18 C 5.284367 7.388161 1.381191 6.860739 6.590719 19 C 8.279904 10.440635 6.489054 1.157718 9.161352 20 C 5.670754 7.897847 2.466489 5.386494 6.901272 21 C 6.584496 8.831953 3.731378 4.830817 7.779368 22 C 7.306496 9.560843 4.876783 3.507953 8.398354 23 C 7.221330 9.439924 5.083079 2.596146 8.218906 24 C 6.397033 8.570011 4.250933 3.509539 7.389294 25 C 5.566186 7.756548 2.869542 4.833136 6.686024 26 C 3.978685 4.260549 4.437488 11.381271 4.575077 27 C 4.322952 4.305401 5.222551 11.599602 4.647583 28 C 5.389960 4.840268 6.571125 12.929733 5.466849 29 C 6.083114 5.309306 7.227447 13.990066 6.150518 30 C 5.843922 5.269006 6.685739 13.817503 6.095144 31 C 4.859048 4.763395 5.349148 12.575034 5.355969 32 H 2.099207 2.151594 6.380480 9.735652 1.080589 33 H 3.230348 2.149850 6.130040 12.292412 3.149119 34 H 3.184528 4.939152 1.996287 8.188131 4.300781 35 H 5.108037 6.107518 3.321352 10.945044 6.144379 36 H 6.957281 8.965112 3.350487 7.704956 8.263801 37 H 6.952157 9.151490 4.067918 5.637019 8.172974 38 H 8.139193 10.377368 5.836366 3.485727 9.203269 39 H 6.652186 8.716464 4.893915 3.488760 7.522133 40 H 5.146833 7.227896 2.520392 5.649503 6.236727 41 H 4.117546 4.374749 4.992365 10.825835 4.447746 42 H 7.020231 6.016805 8.302769 15.001204 6.959634 43 H 6.640597 5.952160 7.431853 14.707588 6.870595 44 H 3.261988 3.974660 4.036339 10.907591 4.128459 45 H 2.514255 4.194641 2.729273 9.137424 3.750336 46 H 5.575816 6.859408 2.970284 9.616397 6.573432 47 H 6.619101 7.851086 3.465985 10.531845 7.694375 48 H 6.029970 6.829777 4.171013 11.311891 6.892283 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756165 2.548381 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519248 1.506547 2.483372 17 C 7.214480 4.761993 4.812062 3.914128 4.678561 18 C 6.674038 4.354088 4.270817 3.670323 4.345712 19 C 10.400494 8.933162 8.942115 8.924771 9.257289 20 C 7.397378 5.332073 5.290030 4.937468 5.477220 21 C 8.384920 6.363234 6.525756 6.143771 6.767204 22 C 9.270136 7.443624 7.596301 7.343459 7.881427 23 C 9.271417 7.635719 7.632740 7.538687 7.920490 24 C 8.389171 6.804422 6.612788 6.601531 6.860787 25 C 7.406371 5.607222 5.355508 5.238504 5.550059 26 C 3.204737 2.505950 1.524018 2.531182 3.008094 27 C 3.581213 3.566356 2.536460 3.624467 3.678047 28 C 4.212660 4.696449 3.806789 4.770070 4.688069 29 C 4.522278 5.052049 4.347541 5.121792 5.142009 30 C 4.224749 4.366844 3.843046 4.414747 4.684286 31 C 3.570037 3.090480 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081540 2.859106 3.531498 4.813190 5.838041 34 H 4.318451 2.635002 1.931290 2.521942 3.087164 35 H 4.885357 2.765290 2.165576 1.093144 2.160361 36 H 8.138218 5.719112 5.870138 4.950113 5.679514 37 H 8.620145 6.508259 6.806809 6.303675 7.044455 38 H 10.108602 8.302753 8.556052 8.275102 8.863073 39 H 8.643989 7.270288 6.963180 7.082454 7.203627 40 H 6.853491 5.127527 4.644034 4.613840 4.771961 41 H 3.884465 3.816378 2.738217 3.875898 3.821547 42 H 5.345785 6.096883 5.430436 6.173879 6.111709 43 H 4.883266 5.043546 4.687996 5.084985 5.401487 44 H 2.742172 1.091383 2.188266 2.814222 4.237460 45 H 3.313246 1.091540 2.178847 2.763499 4.186623 46 H 5.991930 4.195693 2.767963 2.164035 1.091870 47 H 6.786327 4.711890 3.502371 2.170383 1.092123 48 H 5.787547 4.240162 2.810756 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761377 10.327931 6.781750 27 C 4.888407 7.255709 6.591167 10.609836 7.425907 28 C 6.138535 8.540383 7.941090 11.958267 8.807423 29 C 6.574915 8.973693 8.563277 12.979133 9.578881 30 C 5.853507 8.176279 7.947072 12.757360 9.094502 31 C 4.505101 6.810738 6.585069 11.495748 7.753087 32 H 6.788920 8.019788 7.120557 8.983468 7.223182 33 H 5.690462 7.598465 7.197692 11.301030 8.072311 34 H 2.504686 4.260992 3.244880 7.134560 3.842410 35 H 2.120529 4.257472 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736320 2.724473 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774802 4.025592 2.684693 4.598869 2.150006 41 H 4.927425 7.185824 6.345015 9.879733 6.994638 42 H 7.640292 10.040523 9.641593 14.004921 10.652593 43 H 6.486262 8.714657 8.629119 13.629434 9.850480 44 H 3.346441 5.072555 4.942842 9.818239 6.063554 45 H 2.568050 3.920122 3.501863 8.053032 4.426042 46 H 2.756473 4.792940 4.176449 8.557164 5.071388 47 H 2.695916 4.495567 4.397036 9.427628 5.582308 48 H 3.437557 5.712119 5.400465 10.232188 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040643 9.090375 9.055530 7.963836 6.747993 27 C 8.745404 9.665200 9.434398 8.229442 7.135674 28 C 10.127244 11.051318 10.803432 9.580457 8.506770 29 C 10.857428 11.880529 11.761686 10.597287 9.443594 30 C 10.304821 11.424991 11.467211 10.398930 9.160053 31 C 8.941148 10.082202 10.179486 9.159740 7.891876 32 H 8.018134 8.471286 8.183260 7.399702 6.885477 33 H 9.083752 10.056183 10.119587 9.224184 8.159501 34 H 5.164906 6.049800 5.881157 4.765435 3.585580 35 H 6.797231 8.069102 8.395334 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277684 4.281519 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335573 9.140755 8.776176 7.516135 6.523521 42 H 11.936923 12.950533 12.805817 11.622186 10.488545 43 H 11.010287 12.182482 12.310673 11.291786 10.020970 44 H 7.008322 8.169260 8.490648 7.734514 6.499918 45 H 5.359754 6.452227 6.740469 6.028831 4.845815 46 H 6.428534 7.414044 7.283376 6.127367 4.895882 47 H 6.782590 7.935664 8.076666 7.110057 5.797925 48 H 7.827481 8.928380 8.918391 7.807355 6.525332 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476035 6.264508 7.038952 7.092957 33 H 3.034788 3.512279 3.880231 3.869212 3.431270 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741190 4.020845 4.968499 5.019571 4.063753 36 H 7.287583 8.329537 9.607635 10.007332 9.163347 37 H 8.326109 9.169416 10.532897 11.146677 10.470428 38 H 10.063558 10.683274 12.069443 12.867072 12.364921 39 H 8.202687 8.286502 9.589971 10.701467 10.643122 40 H 5.939788 6.211901 7.563693 8.552708 8.362264 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349261 3.698040 4.806181 5.522585 5.295071 47 H 4.008988 4.733381 5.660666 5.994456 5.439572 48 H 2.668665 3.179034 3.942072 4.286190 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978149 4.163942 0.000000 34 H 4.435483 4.928642 4.897657 0.000000 35 H 2.794233 7.125439 4.732065 3.525414 0.000000 36 H 7.802128 8.839853 8.525058 5.301016 5.200431 37 H 9.088651 8.481722 9.249780 5.693086 6.803282 38 H 11.008784 9.237527 10.896748 7.073192 8.938340 39 H 9.476054 7.437541 9.508710 5.044913 8.090182 40 H 7.150028 6.496073 7.571630 2.796108 5.628843 41 H 3.371672 5.128916 4.093394 3.183356 4.515383 42 H 3.388311 7.799570 4.631025 6.936517 6.026701 43 H 2.134222 7.888149 3.953946 6.557564 4.531530 44 H 2.794354 5.163903 2.704167 3.625315 2.586074 45 H 4.097226 4.597396 3.802840 2.518759 3.093425 46 H 4.291477 7.307745 6.166834 2.638709 3.062680 47 H 4.444615 8.538650 6.761846 3.911821 2.516196 48 H 3.115901 7.775859 5.644756 3.736517 2.484349 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872414 10.181844 7.468402 5.552255 42 H 11.069565 12.229788 13.941319 11.687603 9.578410 43 H 9.649593 11.089922 13.089012 11.590441 9.267714 44 H 5.959313 7.005682 8.971310 8.263977 6.072741 45 H 4.826642 5.466974 7.273213 6.602146 4.538015 46 H 5.805917 6.864288 8.441833 6.355390 4.010025 47 H 5.389047 6.971819 8.869968 7.526431 5.130893 48 H 6.710901 8.106939 9.920520 8.073303 5.681898 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551776 7.167039 6.063528 1.778651 0.000000 46 H 3.526560 6.486315 6.131799 4.755640 4.373539 47 H 4.898590 6.915761 6.024317 4.920829 4.846721 48 H 3.518216 5.189461 4.628741 4.444697 4.750106 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459179843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000013 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3106 1479. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000051 -0.000003678 -0.000001746 2 9 -0.000001072 -0.000001531 -0.000000402 3 9 0.000001553 0.000003781 0.000001296 4 8 0.000000571 0.000001156 0.000000340 5 7 -0.000002330 0.000000978 0.000001251 6 7 -0.000002566 0.000001589 0.000001652 7 7 -0.000003713 0.000002753 0.000002382 8 7 0.000000716 -0.000001178 -0.000000785 9 7 0.000001207 0.000001265 0.000000239 10 6 -0.000003262 0.000002741 0.000002330 11 6 -0.000002934 0.000001646 0.000001641 12 6 -0.000001686 -0.000000279 0.000000393 13 6 0.000000015 -0.000000112 0.000000030 14 6 0.000000755 -0.000001291 -0.000000816 15 6 0.000002398 -0.000001014 -0.000001207 16 6 0.000000389 -0.000001927 -0.000001078 17 6 0.000000046 -0.000003318 -0.000001598 18 6 0.000000421 -0.000001950 -0.000001075 19 6 0.000000907 0.000000807 -0.000000125 20 6 0.000000549 -0.000001253 -0.000000758 21 6 -0.000000028 -0.000001959 -0.000000851 22 6 0.000000231 -0.000001306 -0.000000683 23 6 0.000000913 0.000000037 -0.000000231 24 6 0.000001451 0.000000714 -0.000000046 25 6 0.000001408 0.000000048 -0.000000369 26 6 0.000000122 0.000000624 0.000000238 27 6 0.000000797 0.000001951 0.000000663 28 6 0.000001014 0.000002427 0.000000820 29 6 0.000000377 0.000001673 0.000000664 30 6 -0.000000298 0.000000303 0.000000247 31 6 -0.000000378 -0.000000203 -0.000000010 32 1 -0.000003466 0.000003578 0.000002811 33 1 -0.000003038 0.000001108 0.000001565 34 1 0.000000597 0.000000693 0.000000130 35 1 0.000000270 -0.000002094 -0.000001074 36 1 -0.000000164 -0.000004191 -0.000001910 37 1 -0.000000641 -0.000002952 -0.000001201 38 1 -0.000000340 -0.000001795 -0.000000767 39 1 0.000002036 0.000001786 0.000000178 40 1 0.000001772 0.000000601 -0.000000290 41 1 0.000001233 0.000002613 0.000000839 42 1 0.000000515 0.000002089 0.000000811 43 1 -0.000000707 -0.000000393 0.000000044 44 1 -0.000002247 -0.000001077 0.000000216 45 1 -0.000001888 -0.000000747 0.000000246 46 1 0.000002921 -0.000000134 -0.000001054 47 1 0.000002982 -0.000001938 -0.000001802 48 1 0.000002541 -0.000000641 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004191 RMS 0.000001580 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 0.000000070 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 38 73 77 78 96 105 108 110 112 137 DE= 5.96D-11 DEPred=-7.06D-12 R=-8.44D+00 Trust test=-8.44D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00164 0.00212 0.00296 0.00325 0.00450 Eigenvalues --- 0.00743 0.00913 0.00971 0.01411 0.01616 Eigenvalues --- 0.01704 0.01831 0.01912 0.02046 0.02106 Eigenvalues --- 0.02150 0.02153 0.02182 0.02199 0.02205 Eigenvalues --- 0.02211 0.02218 0.02232 0.02235 0.02251 Eigenvalues --- 0.02263 0.02278 0.02302 0.02342 0.02408 Eigenvalues --- 0.02514 0.02932 0.03411 0.04311 0.04588 Eigenvalues --- 0.04606 0.05039 0.05222 0.05472 0.05534 Eigenvalues --- 0.05661 0.05851 0.06618 0.06863 0.07248 Eigenvalues --- 0.07564 0.08482 0.08952 0.09590 0.12390 Eigenvalues --- 0.14242 0.15216 0.15649 0.15764 0.15906 Eigenvalues --- 0.15959 0.15967 0.15995 0.15998 0.16005 Eigenvalues --- 0.16011 0.16025 0.16111 0.17325 0.17615 Eigenvalues --- 0.18817 0.19629 0.20253 0.21991 0.22074 Eigenvalues --- 0.22709 0.22860 0.22947 0.23765 0.24186 Eigenvalues --- 0.24418 0.24577 0.24670 0.24891 0.24992 Eigenvalues --- 0.25228 0.25620 0.25892 0.26690 0.27263 Eigenvalues --- 0.28646 0.29344 0.29986 0.30434 0.31392 Eigenvalues --- 0.33075 0.33625 0.34272 0.34378 0.34565 Eigenvalues --- 0.34624 0.34770 0.34909 0.35200 0.35419 Eigenvalues --- 0.35455 0.35501 0.35524 0.35571 0.35629 Eigenvalues --- 0.35683 0.35981 0.36060 0.36353 0.36553 Eigenvalues --- 0.38342 0.39092 0.41631 0.42474 0.42633 Eigenvalues --- 0.43480 0.43790 0.45117 0.45840 0.46208 Eigenvalues --- 0.46720 0.47005 0.47105 0.47428 0.47967 Eigenvalues --- 0.48139 0.49419 0.49795 0.50598 0.52275 Eigenvalues --- 0.53419 0.54111 0.54735 0.56057 0.60368 Eigenvalues --- 0.64461 0.67594 1.29202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.15028082D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63523219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25785 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00001 -0.00001 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88704 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88949 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98768 A40 2.13498 -0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00001 -0.00001 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A44 2.24644 -0.00000 0.00000 -0.00000 -0.00000 2.24643 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09065 A50 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08148 A51 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 -0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00002 0.00002 3.12137 D3 0.00730 -0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 0.00001 0.00001 -3.11141 D5 1.21176 -0.00000 0.00000 0.00002 0.00002 1.21178 D6 -0.90989 0.00000 0.00000 0.00002 0.00002 -0.90987 D7 -3.00711 -0.00000 0.00000 0.00002 0.00002 -3.00709 D8 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00001 0.00001 3.08295 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 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-0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-5.789384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962853 7.941722 6.658605 2 9 0 -2.021700 10.798199 2.891776 3 9 0 2.340182 9.548782 -0.065728 4 8 0 1.107789 8.410813 4.429568 5 7 0 1.137097 11.162266 5.060792 6 7 0 2.176231 10.890439 5.875288 7 7 0 2.718697 12.534334 4.423084 8 7 0 -0.480994 7.355487 6.489408 9 7 0 3.709314 4.232287 12.047999 10 6 0 3.097541 11.737461 5.457421 11 6 0 1.479934 12.138145 4.199650 12 6 0 -0.086331 10.389857 5.134540 13 6 0 -0.045576 9.171303 4.177169 14 6 0 -1.328642 8.303215 4.361994 15 6 0 -1.298286 7.074189 3.443595 16 6 0 -1.460450 7.856818 5.794836 17 6 0 -2.194775 7.253708 8.031974 18 6 0 -0.875195 7.013579 7.768233 19 6 0 2.936681 4.705235 11.327118 20 6 0 0.108125 6.427767 8.697538 21 6 0 -0.141819 6.380059 10.075021 22 6 0 0.780183 5.813392 10.940736 23 6 0 1.975522 5.291949 10.432123 24 6 0 2.241519 5.342592 9.059746 25 6 0 1.310107 5.908332 8.201720 26 6 0 0.055305 9.666599 2.739415 27 6 0 1.169664 9.361781 1.958938 28 6 0 1.257003 9.855277 0.666169 29 6 0 0.273928 10.652391 0.102194 30 6 0 -0.842603 10.962894 0.872028 31 6 0 -0.929577 10.468169 2.162357 32 1 0 4.073993 11.786750 5.917623 33 1 0 0.802371 12.521219 3.448724 34 1 0 0.991278 7.990998 5.300423 35 1 0 -2.195752 8.921193 4.114633 36 1 0 -2.751462 7.047916 8.934023 37 1 0 -1.055035 6.804098 10.478680 38 1 0 0.586057 5.779495 12.006718 39 1 0 3.170441 4.937935 8.674113 40 1 0 1.505463 5.945540 7.136311 41 1 0 1.963393 8.748365 2.365262 42 1 0 0.385693 11.017541 -0.911550 43 1 0 -1.644741 11.582271 0.488374 44 1 0 -0.932494 11.037341 4.898130 45 1 0 -0.174735 10.048365 6.167510 46 1 0 -0.407954 6.477744 3.652741 47 1 0 -2.183981 6.456634 3.607612 48 1 0 -1.277914 7.380562 2.395327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820190 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664630 4.225886 4.798068 0.000000 5 N 5.452935 3.849048 5.507445 2.823083 0.000000 6 N 5.976512 5.150968 6.092831 3.062714 1.347996 7 N 7.640003 5.275455 5.404279 4.427018 2.188766 8 N 2.555762 5.212389 7.465882 2.807292 4.376155 9 N 9.344693 12.640892 13.299701 9.070199 10.171627 10 C 7.251127 5.802704 5.989081 4.010259 2.081227 11 C 6.587471 3.970822 5.063426 3.752913 1.345898 12 C 4.073146 2.990383 5.799841 2.416510 1.448734 13 C 4.022424 2.864279 4.882265 1.404386 2.478596 14 C 2.841785 2.977720 5.883573 2.439742 3.839578 15 C 3.722859 3.833547 5.628269 2.923680 5.025813 16 C 1.735085 4.170669 7.187055 2.960865 4.267559 17 C 1.717397 6.246199 9.560648 5.022265 5.933475 18 C 2.539890 6.278348 8.839505 4.126884 5.347071 19 C 8.189894 11.526697 12.394059 8.040668 9.175979 20 C 3.984998 7.572562 9.566486 4.811171 6.058068 21 C 4.697757 8.640192 10.910359 6.128346 7.046108 22 C 6.072623 9.873429 11.727275 7.017779 7.956858 23 C 6.756351 10.156446 11.333953 6.819893 8.000924 24 C 6.293365 9.272677 10.048684 5.669028 7.147027 25 C 4.977355 7.950298 9.092009 4.531277 6.123658 26 C 5.238752 2.370164 3.619858 2.354005 2.965819 27 C 6.417252 3.621917 2.346136 2.648052 3.586685 28 C 7.574837 4.073367 1.342717 4.033846 4.586426 29 C 7.798140 3.615650 2.348522 4.944306 5.058925 30 C 6.863484 2.344520 3.606829 4.793041 4.637317 31 C 5.543770 1.354143 4.062137 3.677474 3.626821 32 H 8.052980 6.876805 6.619297 4.733880 3.122419 33 H 6.741812 3.354752 4.853001 4.236835 2.134843 34 H 4.181176 4.770743 5.748201 0.973760 3.183651 35 H 2.831890 2.246959 6.200321 3.357537 4.126198 36 H 2.453794 7.148841 10.638360 6.086167 6.859351 37 H 4.418929 8.628348 11.412508 6.622016 7.290582 38 H 6.772909 10.727066 12.768259 8.037987 8.804758 39 H 7.120555 9.733265 9.916354 5.859316 7.478829 40 H 4.917193 7.348827 8.096264 3.682686 5.626518 41 H 6.584175 4.512205 2.586958 2.259947 3.711545 42 H 8.830666 4.506544 2.587023 5.986985 6.021164 43 H 7.284419 2.556014 4.507962 5.759130 5.368616 44 H 4.099327 2.295434 6.129119 3.358713 2.079729 45 H 3.528840 3.834575 6.740004 2.710514 2.046096 46 H 4.207844 4.674352 5.550724 2.576372 5.129769 47 H 3.481477 4.403174 6.597186 3.915378 5.940056 48 H 4.618382 3.532693 4.883502 3.300172 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464736 6.428699 0.000000 9 N 9.207807 11.315682 7.629613 0.000000 10 C 1.319421 1.359553 5.750879 10.006879 0.000000 11 C 2.202126 1.319630 5.653499 11.360868 2.087867 12 C 2.432791 3.601823 3.346465 10.005924 3.472366 13 C 3.282599 4.360235 2.972074 10.022128 4.254808 14 C 4.611715 5.855514 2.478424 10.051275 5.708336 15 C 5.705187 6.848995 3.166082 10.353176 6.717507 16 C 4.736536 6.420757 1.301190 8.886266 5.995709 17 C 6.081348 8.065438 2.308011 7.753432 7.398714 18 C 5.284362 7.388154 1.381191 6.860736 6.590716 19 C 8.279944 10.440689 6.489050 1.157718 9.161409 20 C 5.670767 7.897860 2.466488 5.386491 6.901291 21 C 6.584424 8.831877 3.731370 4.830817 7.779296 22 C 7.306444 9.560789 4.876776 3.507952 8.398302 23 C 7.221365 9.439968 5.083076 2.596146 8.218954 24 C 6.397159 8.570151 4.250936 3.509538 7.389443 25 C 5.566313 7.756681 2.869549 4.833135 6.686167 26 C 3.978669 4.260552 4.437489 11.381269 4.575066 27 C 4.322935 4.305417 5.222552 11.599599 4.647575 28 C 5.389940 4.840279 6.571126 12.929730 5.466836 29 C 6.083094 5.309302 7.227447 13.990064 6.150498 30 C 5.843904 5.268992 6.685739 13.817502 6.095123 31 C 4.859033 4.763384 5.349148 12.575033 5.355953 32 H 2.099206 2.151594 6.380512 9.735729 1.080589 33 H 3.230348 2.149850 6.130055 12.292447 3.149119 34 H 3.184547 4.939190 1.996283 8.188127 4.300811 35 H 5.108040 6.107515 3.321353 10.945042 6.144380 36 H 6.957226 8.965043 3.350488 7.704949 8.263742 37 H 6.952012 9.151333 4.067904 5.637020 8.172820 38 H 8.139093 10.377259 5.836356 3.485726 9.203162 39 H 6.652381 8.716685 4.893922 3.488758 7.522365 40 H 5.147051 7.228122 2.520406 5.649502 6.236965 41 H 4.117531 4.374777 4.992366 10.825831 4.447745 42 H 7.020210 6.016801 8.302769 15.001202 6.959612 43 H 6.640580 5.952139 7.431852 14.707587 6.870572 44 H 3.261991 3.974651 4.036343 10.907601 4.128457 45 H 2.514264 4.194641 2.729286 9.137437 3.750342 46 H 5.575804 6.859420 2.970260 9.616357 6.573430 47 H 6.619095 7.851094 3.465956 10.531799 7.694375 48 H 6.029965 6.829792 4.170997 11.311859 6.892286 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336141 1.550192 0.000000 14 C 4.756169 2.548380 1.560127 0.000000 15 C 5.825270 3.914306 2.550549 1.534563 0.000000 16 C 5.433253 2.956431 2.519243 1.506546 2.483373 17 C 7.214424 4.761942 4.812042 3.914129 4.678584 18 C 6.674024 4.354067 4.270806 3.670319 4.345708 19 C 10.400531 8.933171 8.942113 8.924763 9.257258 20 C 7.397383 5.332066 5.290023 4.937464 5.477205 21 C 8.384845 6.363169 6.525716 6.143758 6.767204 22 C 9.270080 7.443574 7.596267 7.343447 7.881419 23 C 9.271446 7.635724 7.632737 7.538680 7.920463 24 C 8.389284 6.804485 6.612820 6.601531 6.860744 25 C 7.406481 5.607289 5.355545 5.238507 5.550017 26 C 3.204745 2.505951 1.524019 2.531183 3.008101 27 C 3.581237 3.566358 2.536462 3.624468 3.678051 28 C 4.212680 4.696452 3.806790 4.770071 4.688075 29 C 4.522285 5.052050 4.347542 5.121792 5.142018 30 C 4.224744 4.366845 3.843047 4.414747 4.684296 31 C 3.570031 3.090480 2.553975 3.112022 3.646453 32 H 3.131142 4.457894 5.180790 6.613884 7.562436 33 H 1.081540 2.859103 3.531513 4.813194 5.838058 34 H 4.318485 2.635011 1.931291 2.521935 3.087143 35 H 4.885353 2.765293 2.165577 1.093144 2.160361 36 H 8.138146 5.719053 5.870115 4.950116 5.679544 37 H 8.619996 6.508140 6.806740 6.303655 7.044469 38 H 10.108499 8.302672 8.556001 8.275085 8.863073 39 H 8.644169 7.270392 6.963237 7.082459 7.203570 40 H 6.853684 5.127655 4.644113 4.613851 4.771898 41 H 3.884498 3.816381 2.738218 3.875898 3.821546 42 H 5.345791 6.096885 5.430438 6.173879 6.111718 43 H 4.883253 5.043546 4.687997 5.084984 5.401497 44 H 2.742162 1.091383 2.188266 2.814217 4.237458 45 H 3.313244 1.091540 2.178848 2.763501 4.186622 46 H 5.991941 4.195688 2.767959 2.164035 1.091870 47 H 6.786335 4.711888 3.502371 2.170382 1.092123 48 H 5.787565 4.240168 2.810760 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737789 6.609427 5.703026 0.000000 20 C 3.595593 2.535449 1.474347 4.228775 0.000000 21 C 4.715886 3.025216 2.502091 3.721551 1.400788 22 C 5.972965 4.402929 3.774321 2.455155 2.420962 23 C 6.315765 5.196209 4.264611 1.438428 2.790348 24 C 5.539453 4.938560 3.764851 2.455697 2.420779 25 C 4.155198 3.758064 2.486971 3.723077 1.400146 26 C 3.861143 6.236673 5.761368 10.327928 6.781745 27 C 4.888407 7.255700 6.591161 10.609833 7.425903 28 C 6.138535 8.540375 7.941085 11.958264 8.807419 29 C 6.574912 8.973681 8.563270 12.979130 9.578877 30 C 5.853502 8.176262 7.947062 12.757358 9.094497 31 C 4.505095 6.810718 6.585058 11.495747 7.753081 32 H 6.788925 8.019750 7.120560 8.983539 7.223208 33 H 5.690452 7.598403 7.197672 11.301061 8.072310 34 H 2.504679 4.260974 3.244866 7.134555 3.842400 35 H 2.120530 4.257472 4.328009 9.804902 5.703336 36 H 3.489345 1.079789 2.209214 6.600760 2.935600 37 H 4.817777 2.736334 2.724472 4.588994 2.160331 38 H 6.862283 5.070002 4.650051 2.672326 3.405781 39 H 6.185084 5.878834 4.636387 2.673430 3.405573 40 H 3.774808 4.025577 2.684690 4.598869 2.150006 41 H 4.927427 7.185818 6.345011 9.879729 6.994635 42 H 7.640290 10.040512 9.641586 14.004918 10.652589 43 H 6.486256 8.714637 8.629108 13.629432 9.850474 44 H 3.346423 5.072495 4.942816 9.818246 6.063543 45 H 2.568039 3.920062 3.501840 8.053043 4.426034 46 H 2.756476 4.792967 4.176446 8.557127 5.071372 47 H 2.695916 4.495601 4.397031 9.427585 5.582287 48 H 3.437558 5.712138 5.400461 10.232159 6.522790 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790595 2.428019 1.398834 0.000000 25 C 2.416583 2.791423 2.407780 1.387011 0.000000 26 C 8.040605 9.090342 9.055526 7.963866 6.748027 27 C 8.745368 9.665167 9.434395 8.229473 7.135710 28 C 10.127208 11.051285 10.803429 9.580487 8.506804 29 C 10.857391 11.880496 11.761683 10.597317 9.443626 30 C 10.304783 11.424959 11.467208 10.398958 9.160084 31 C 8.941110 10.082170 10.179483 9.159769 7.891907 32 H 8.018063 8.471237 8.183320 7.399870 6.885634 33 H 9.083675 10.056126 10.119609 9.224283 8.159598 34 H 5.164864 6.049765 5.881152 4.765466 3.585620 35 H 6.797222 8.069095 8.395333 7.546516 6.170304 36 H 2.925431 4.245405 5.260428 5.277670 4.281503 37 H 1.084764 2.136123 3.387187 3.875131 3.403063 38 H 2.149868 1.084044 2.155844 3.408237 3.875417 39 H 3.874704 3.408421 2.154938 1.084139 2.150737 40 H 3.396816 3.875195 3.392714 2.145909 1.083809 41 H 8.335537 9.140722 8.776173 7.516167 6.523558 42 H 11.936886 12.950501 12.805814 11.622215 10.488576 43 H 11.010250 12.182451 12.310671 11.291813 10.020999 44 H 7.008255 8.169209 8.490651 7.734569 6.499976 45 H 5.359682 6.452174 6.740476 6.028898 4.845888 46 H 6.428534 7.414034 7.283343 6.127314 4.895831 47 H 6.782600 7.935662 8.076628 7.109987 5.797854 48 H 7.827479 8.928371 8.918365 7.807318 6.525298 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544899 5.476020 6.264487 7.038926 7.092932 33 H 3.034811 3.512324 3.880277 3.869241 3.431280 34 H 3.200383 3.616129 5.002245 5.883807 5.639678 35 H 2.741188 4.020841 4.968494 5.019565 4.063747 36 H 7.287566 8.329527 9.607626 10.007319 9.163327 37 H 8.326043 9.169353 10.532833 11.146612 10.470362 38 H 10.063507 10.683223 12.069391 12.867021 12.364870 39 H 8.202742 8.286561 9.590029 10.701523 10.643176 40 H 5.939860 6.211977 7.563763 8.552773 8.362326 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983142 4.909243 4.960307 4.027794 45 H 3.456950 4.471117 5.687874 6.111809 5.415214 46 H 3.349264 3.698042 4.806186 5.522592 5.295078 47 H 4.008996 4.733386 5.660674 5.994468 5.439586 48 H 2.668677 3.179041 3.942081 4.286203 3.917019 31 32 33 34 35 31 C 0.000000 32 H 6.393465 0.000000 33 H 2.978153 4.163943 0.000000 34 H 4.435484 4.928672 4.897691 0.000000 35 H 2.794229 7.125440 4.732057 3.525411 0.000000 36 H 7.802106 8.839799 8.524980 5.300996 5.200433 37 H 9.088585 8.481567 9.249633 5.693020 6.803266 38 H 11.008735 9.237417 10.896646 7.073142 8.938329 39 H 9.476107 7.437803 9.508872 5.044971 8.090193 40 H 7.150092 6.496329 7.571803 2.796206 5.628858 41 H 3.371672 5.128907 4.093445 3.183360 4.515380 42 H 3.388311 7.799541 4.631054 6.936520 6.026695 43 H 2.134222 7.888123 3.953941 6.557565 4.531524 44 H 2.794355 5.163903 2.704151 3.625320 2.586072 45 H 4.097227 4.597403 3.802834 2.518767 3.093434 46 H 4.291483 7.307741 6.166854 2.638681 3.062680 47 H 4.444626 8.538649 6.761859 3.911797 2.516199 48 H 3.115916 7.775859 5.644784 3.736502 2.484348 36 37 38 39 40 36 H 0.000000 37 H 2.307223 0.000000 38 H 4.710560 2.465338 0.000000 39 H 6.291940 4.959201 4.300409 0.000000 40 H 4.750622 4.297057 4.959207 2.480374 0.000000 41 H 8.262567 8.872352 10.181793 7.468463 5.552337 42 H 11.069552 12.229724 13.941267 11.687659 9.578473 43 H 9.649570 11.089856 13.088962 11.590492 9.267772 44 H 5.959243 7.005561 8.971229 8.264071 6.072851 45 H 4.826573 5.466843 7.273128 6.602254 4.538151 46 H 5.805951 6.864303 8.441832 6.355320 4.009946 47 H 5.389091 6.971860 8.869984 7.526335 5.130783 48 H 6.710928 8.106947 9.920516 8.073255 5.681849 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476717 5.957382 4.500022 0.000000 45 H 4.551778 7.167041 6.063529 1.778650 0.000000 46 H 3.526557 6.486323 6.131807 4.755634 4.373532 47 H 4.898589 6.915774 6.024333 4.920826 4.846718 48 H 3.518218 5.189474 4.628758 4.444702 4.750110 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722632 0.0650264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9465313271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000027 0.000024 -0.000029 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1393 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3297 1946. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000006 -0.000003749 -0.000001957 2 9 -0.000000992 -0.000001468 -0.000000464 3 9 0.000001726 0.000003708 0.000001189 4 8 0.000000825 0.000001403 -0.000000342 5 7 -0.000002522 0.000001170 0.000001043 6 7 -0.000002492 0.000001601 0.000001662 7 7 -0.000003223 0.000002362 0.000001945 8 7 0.000000159 -0.000001271 -0.000000531 9 7 0.000001184 0.000001295 0.000000229 10 6 -0.000003360 0.000003133 0.000002649 11 6 -0.000003090 0.000001638 0.000002115 12 6 -0.000001926 -0.000000621 0.000000133 13 6 -0.000000302 0.000000336 -0.000000037 14 6 0.000000574 -0.000001575 -0.000000966 15 6 0.000002433 -0.000000880 -0.000001252 16 6 0.000000640 -0.000001570 -0.000001176 17 6 0.000000284 -0.000003321 -0.000001759 18 6 0.000000490 -0.000002120 -0.000000544 19 6 0.000001268 0.000000505 0.000000202 20 6 0.000000728 -0.000001301 -0.000000894 21 6 -0.000000024 -0.000001997 -0.000001231 22 6 0.000000276 -0.000001415 -0.000000634 23 6 0.000000733 0.000000189 -0.000000344 24 6 0.000001573 0.000000720 0.000000078 25 6 0.000000939 0.000000351 -0.000000276 26 6 0.000000087 0.000000225 0.000000373 27 6 0.000000824 0.000002006 0.000000725 28 6 0.000000731 0.000002564 0.000001168 29 6 0.000000486 0.000001542 0.000000530 30 6 -0.000000290 0.000000305 0.000000258 31 6 -0.000000530 -0.000000187 0.000000233 32 1 -0.000003420 0.000003595 0.000002766 33 1 -0.000002981 0.000001084 0.000001566 34 1 0.000000705 0.000000642 0.000000359 35 1 0.000000262 -0.000002108 -0.000001025 36 1 -0.000000158 -0.000004169 -0.000001986 37 1 -0.000000657 -0.000003051 -0.000001236 38 1 -0.000000283 -0.000001891 -0.000000792 39 1 0.000002027 0.000001845 0.000000268 40 1 0.000001773 0.000000667 -0.000000257 41 1 0.000001317 0.000002584 0.000000864 42 1 0.000000498 0.000002093 0.000000846 43 1 -0.000000685 -0.000000407 0.000000040 44 1 -0.000002334 -0.000000962 0.000000233 45 1 -0.000001607 -0.000000723 0.000000162 46 1 0.000002898 -0.000000181 -0.000001025 47 1 0.000002874 -0.000001992 -0.000001864 48 1 0.000002567 -0.000000601 -0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004169 RMS 0.000001591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000708 RMS 0.000000156 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 39 40 65 73 76 77 78 96 103 105 108 110 112 138 DE= -3.14D-11 DEPred=-5.79D-11 R= 5.42D-01 Trust test= 5.42D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00177 0.00212 0.00330 0.00382 0.00441 Eigenvalues --- 0.00719 0.00913 0.00974 0.01421 0.01615 Eigenvalues --- 0.01715 0.01833 0.01916 0.02045 0.02107 Eigenvalues --- 0.02151 0.02153 0.02182 0.02198 0.02205 Eigenvalues --- 0.02211 0.02216 0.02233 0.02235 0.02252 Eigenvalues --- 0.02265 0.02279 0.02302 0.02349 0.02409 Eigenvalues --- 0.02514 0.02986 0.03437 0.04475 0.04598 Eigenvalues --- 0.04770 0.05010 0.05205 0.05511 0.05528 Eigenvalues --- 0.05662 0.05860 0.06622 0.06882 0.07344 Eigenvalues --- 0.07813 0.08497 0.08895 0.09568 0.12397 Eigenvalues --- 0.14181 0.15221 0.15655 0.15736 0.15907 Eigenvalues --- 0.15953 0.15968 0.15995 0.15997 0.16001 Eigenvalues --- 0.16010 0.16024 0.16113 0.17259 0.17605 Eigenvalues --- 0.18829 0.19731 0.20123 0.21984 0.22116 Eigenvalues --- 0.22773 0.22908 0.22942 0.23784 0.24273 Eigenvalues --- 0.24333 0.24575 0.24638 0.24875 0.24992 Eigenvalues --- 0.25202 0.25586 0.25898 0.26541 0.27377 Eigenvalues --- 0.28778 0.29244 0.29956 0.30468 0.31432 Eigenvalues --- 0.33000 0.33660 0.34331 0.34426 0.34567 Eigenvalues --- 0.34652 0.34799 0.34945 0.35279 0.35428 Eigenvalues --- 0.35468 0.35503 0.35519 0.35570 0.35646 Eigenvalues --- 0.35682 0.35982 0.36155 0.36259 0.36535 Eigenvalues --- 0.38338 0.40508 0.40766 0.42532 0.42772 Eigenvalues --- 0.43567 0.43762 0.45232 0.45836 0.46209 Eigenvalues --- 0.46662 0.47019 0.47181 0.47249 0.47964 Eigenvalues --- 0.48185 0.49349 0.49951 0.50466 0.52544 Eigenvalues --- 0.53441 0.54159 0.55349 0.56238 0.60352 Eigenvalues --- 0.64941 0.68903 1.29279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.73601978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43812 0.56188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 -0.00000 2.04711 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.217640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962864 7.941695 6.658599 2 9 0 -2.021700 10.798212 2.891779 3 9 0 2.340166 9.548768 -0.065737 4 8 0 1.107784 8.410814 4.429561 5 7 0 1.137113 11.162260 5.060789 6 7 0 2.176238 10.890427 5.875294 7 7 0 2.718739 12.534293 4.423071 8 7 0 -0.480995 7.355502 6.489416 9 7 0 3.709323 4.232312 12.048010 10 6 0 3.097564 11.737429 5.457423 11 6 0 1.479970 12.138122 4.199637 12 6 0 -0.086323 10.389864 5.134537 13 6 0 -0.045580 9.171308 4.177168 14 6 0 -1.328649 8.303226 4.362000 15 6 0 -1.298307 7.074203 3.443596 16 6 0 -1.460452 7.856824 5.794841 17 6 0 -2.194784 7.253681 8.031968 18 6 0 -0.875198 7.013575 7.768236 19 6 0 2.936689 4.705256 11.327127 20 6 0 0.108124 6.427770 8.697542 21 6 0 -0.141848 6.380004 10.075018 22 6 0 0.780157 5.813344 10.940734 23 6 0 1.975528 5.291965 10.432130 24 6 0 2.241552 5.342665 9.059762 25 6 0 1.310138 5.908399 8.201733 26 6 0 0.055297 9.666601 2.739412 27 6 0 1.169652 9.361776 1.958933 28 6 0 1.256990 9.855269 0.666163 29 6 0 0.273917 10.652387 0.102190 30 6 0 -0.842610 10.962897 0.872026 31 6 0 -0.929582 10.468175 2.162357 32 1 0 4.074014 11.786710 5.917629 33 1 0 0.802418 12.521197 3.448701 34 1 0 0.991279 7.991008 5.300421 35 1 0 -2.195757 8.921210 4.114647 36 1 0 -2.751476 7.047874 8.934011 37 1 0 -1.055090 6.803992 10.478671 38 1 0 0.586008 5.779402 12.006710 39 1 0 3.170499 4.938057 8.674135 40 1 0 1.505516 5.945650 7.136331 41 1 0 1.963380 8.748357 2.365256 42 1 0 0.385682 11.017534 -0.911556 43 1 0 -1.644746 11.582278 0.488374 44 1 0 -0.932481 11.037356 4.898128 45 1 0 -0.174729 10.048373 6.167507 46 1 0 -0.407974 6.477756 3.652730 47 1 0 -2.184002 6.456650 3.607622 48 1 0 -1.277947 7.380580 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820209 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664638 4.225886 4.798063 0.000000 5 N 5.452967 3.849057 5.507445 2.823077 0.000000 6 N 5.976534 5.150976 6.092846 3.062714 1.347996 7 N 7.640036 5.275472 5.404264 4.426997 2.188767 8 N 2.555762 5.212391 7.465882 2.807295 4.376146 9 N 9.344696 12.640896 13.299705 9.070207 10.171613 10 C 7.251153 5.802717 5.989088 4.010249 2.081227 11 C 6.587509 3.970837 5.063408 3.752894 1.345897 12 C 4.073179 2.990384 5.799839 2.416510 1.448734 13 C 4.022437 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883572 2.439742 3.839578 15 C 3.722839 3.833542 5.628266 2.923684 5.025812 16 C 1.735085 4.170676 7.187054 2.960867 4.267562 17 C 1.717396 6.246215 9.560649 5.022275 5.933501 18 C 2.539891 6.278358 8.839507 4.126893 5.347079 19 C 8.189897 11.526701 12.394063 8.040676 9.175967 20 C 3.984999 7.572569 9.566488 4.811179 6.058068 21 C 4.697757 8.640216 10.910378 6.128373 7.046149 22 C 6.072624 9.873449 11.727294 7.017804 7.956889 23 C 6.756354 10.156451 11.333956 6.819901 8.000914 24 C 6.293368 9.272666 10.048669 5.669015 7.146975 25 C 4.977358 7.950285 9.091991 4.531260 6.123604 26 C 5.238761 2.370164 3.619858 2.354003 2.965824 27 C 6.417256 3.621917 2.346136 2.648048 3.586685 28 C 7.574841 4.073367 1.342717 4.033841 4.586428 29 C 7.798148 3.615651 2.348522 4.944302 5.058930 30 C 6.863495 2.344520 3.606829 4.793038 4.637324 31 C 5.543783 1.354142 4.062138 3.677473 3.626829 32 H 8.053001 6.876819 6.619311 4.733872 3.122419 33 H 6.741857 3.354770 4.852965 4.236812 2.134843 34 H 4.181187 4.770744 5.748196 0.973760 3.183635 35 H 2.831889 2.246962 6.200325 3.357537 4.126199 36 H 2.453793 7.148859 10.638362 6.086178 6.859384 37 H 4.418928 8.628388 11.412541 6.622057 7.290659 38 H 6.772908 10.727095 12.768287 8.038020 8.804812 39 H 7.120559 9.733242 9.916323 5.859287 7.478745 40 H 4.917198 7.348799 8.096226 3.682639 5.626421 41 H 6.584176 4.512205 2.586957 2.259942 3.711542 42 H 8.830673 4.506544 2.587024 5.986981 6.021170 43 H 7.284433 2.556014 4.507962 5.759128 5.368625 44 H 4.099370 2.295436 6.129115 3.358713 2.079730 45 H 3.528875 3.834574 6.740002 2.710516 2.046094 46 H 4.207829 4.674345 5.550710 2.576373 5.129766 47 H 3.481443 4.403174 6.597185 3.915379 5.940056 48 H 4.618361 3.532682 4.883505 3.300181 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464720 6.428682 0.000000 9 N 9.207782 11.315646 7.629616 0.000000 10 C 1.319421 1.359553 5.750859 10.006841 0.000000 11 C 2.202126 1.319630 5.653488 11.360845 2.087867 12 C 2.432790 3.601824 3.346464 10.005923 3.472366 13 C 3.282602 4.360229 2.972075 10.022132 4.254807 14 C 4.611713 5.855511 2.478427 10.051281 5.708333 15 C 5.705189 6.848986 3.166094 10.353195 6.717504 16 C 4.736532 6.420756 1.301190 8.886269 5.995704 17 C 6.081365 8.065464 2.308010 7.753434 7.398732 18 C 5.284361 7.388155 1.381191 6.860738 6.590713 19 C 8.279922 10.440657 6.489053 1.157718 9.161374 20 C 5.670757 7.897850 2.466489 5.386493 6.901276 21 C 6.584460 8.831916 3.731374 4.830817 7.779331 22 C 7.306470 9.560816 4.876780 3.507953 8.398326 23 C 7.221345 9.439941 5.083078 2.596146 8.218923 24 C 6.397090 8.570071 4.250935 3.509539 7.389358 25 C 5.566242 7.756605 2.869546 4.833136 6.686085 26 C 3.978681 4.260551 4.437490 11.381273 4.575074 27 C 4.322947 4.305406 5.222552 11.599603 4.647581 28 C 5.389955 4.840272 6.571126 12.929734 5.466846 29 C 6.083110 5.309307 7.227448 13.990068 6.150514 30 C 5.843919 5.269005 6.685741 13.817506 6.095140 31 C 4.859045 4.763394 5.349150 12.575037 5.355966 32 H 2.099207 2.151594 6.380489 9.735681 1.080589 33 H 3.230348 2.149850 6.130049 12.292429 3.149119 34 H 3.184531 4.939160 1.996288 8.188132 4.300786 35 H 5.108037 6.107518 3.321352 10.945044 6.144379 36 H 6.957250 8.965078 3.350487 7.704953 8.263768 37 H 6.952087 9.151417 4.067912 5.637020 8.172899 38 H 8.139144 10.377316 5.836362 3.485727 9.203216 39 H 6.652275 8.716561 4.893919 3.488759 7.522235 40 H 5.146931 7.227995 2.520398 5.649503 6.236831 41 H 4.117541 4.374756 4.992365 10.825835 4.447744 42 H 7.020226 6.016806 8.302770 15.001206 6.959629 43 H 6.640594 5.952157 7.431855 14.707591 6.870591 44 H 3.261989 3.974658 4.036346 10.907602 4.128459 45 H 2.514257 4.194641 2.729282 9.137436 3.750338 46 H 5.575805 6.859402 2.970279 9.616385 6.573422 47 H 6.619094 7.851088 3.465965 10.531814 7.694371 48 H 6.029973 6.829788 4.171008 11.311883 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548381 1.560127 0.000000 15 C 5.825263 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956438 2.519246 1.506546 2.483373 17 C 7.214454 4.761970 4.812054 3.914129 4.678572 18 C 6.674032 4.354081 4.270813 3.670321 4.345711 19 C 10.400512 8.933171 8.942117 8.924768 9.257276 20 C 7.397380 5.332073 5.290029 4.937467 5.477214 21 C 8.384886 6.363208 6.525740 6.143765 6.767205 22 C 9.270111 7.443605 7.596288 7.343454 7.881425 23 C 9.271431 7.635726 7.632741 7.538685 7.920479 24 C 8.389222 6.804456 6.612806 6.601532 6.860768 25 C 7.406421 5.607257 5.355527 5.238506 5.550041 26 C 3.204741 2.505950 1.524018 2.531183 3.008096 27 C 3.581222 3.566357 2.536461 3.624468 3.678048 28 C 4.212668 4.696450 3.806789 4.770071 4.688071 29 C 4.522283 5.052050 4.347542 5.121792 5.142012 30 C 4.224751 4.366844 3.843047 4.414748 4.684290 31 C 3.570039 3.090480 2.553975 3.112023 3.646447 32 H 3.131142 4.457894 5.180790 6.613880 7.562433 33 H 1.081539 2.859105 3.531504 4.813194 5.838049 34 H 4.318461 2.635006 1.931291 2.521940 3.087157 35 H 4.885358 2.765291 2.165577 1.093144 2.160361 36 H 8.138185 5.719086 5.870128 4.950114 5.679529 37 H 8.620078 6.508208 6.806779 6.303666 7.044463 38 H 10.108555 8.302720 8.556031 8.275095 8.863074 39 H 8.644070 7.270340 6.963210 7.082457 7.203602 40 H 6.853578 5.127590 4.644073 4.613846 4.771933 41 H 3.884475 3.816379 2.738217 3.875898 3.821546 42 H 5.345790 6.096884 5.430437 6.173879 6.111712 43 H 4.883266 5.043547 4.687996 5.084986 5.401491 44 H 2.742170 1.091383 2.188267 2.814222 4.237460 45 H 3.313245 1.091540 2.178847 2.763499 4.186622 46 H 5.991926 4.195688 2.767957 2.164035 1.091870 47 H 6.786332 4.711890 3.502371 2.170383 1.092123 48 H 5.787559 4.240167 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228776 0.000000 21 C 4.715891 3.025213 2.502091 3.721552 1.400788 22 C 5.972968 4.402927 3.774321 2.455155 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539453 4.938565 3.764852 2.455697 2.420779 25 C 4.155196 3.758069 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761374 10.327933 6.781749 27 C 4.888407 7.255705 6.591165 10.609837 7.425906 28 C 6.138535 8.540380 7.941088 11.958268 8.807422 29 C 6.574914 8.973688 8.563275 12.979134 9.578881 30 C 5.853506 8.176272 7.947069 12.757362 9.094502 31 C 4.505099 6.810730 6.585066 11.495751 7.753086 32 H 6.788917 8.019764 7.120552 8.983494 7.223187 33 H 5.690459 7.598439 7.197685 11.301046 8.072312 34 H 2.504685 4.260986 3.244876 7.134561 3.842409 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209214 6.600764 2.935602 37 H 4.817783 2.736326 2.724472 4.588994 2.160331 38 H 6.862288 5.069998 4.650051 2.672326 3.405782 39 H 6.185082 5.878839 4.636388 2.673430 3.405573 40 H 3.774805 4.025585 2.684692 4.598870 2.150006 41 H 4.927425 7.185820 6.345013 9.879733 6.994637 42 H 7.640292 10.040518 9.641591 14.004922 10.652593 43 H 6.486260 8.714649 8.629116 13.629437 9.850480 44 H 3.346436 5.072530 4.942835 9.818248 6.063554 45 H 2.568044 3.920095 3.501855 8.053043 4.426042 46 H 2.756480 4.792961 4.176456 8.557154 5.071389 47 H 2.695912 4.495578 4.397027 9.427599 5.582291 48 H 3.437557 5.712127 5.400465 10.232181 6.522800 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040627 9.090362 9.055531 7.963852 6.748011 27 C 8.745389 9.665186 9.434398 8.229458 7.135692 28 C 10.127228 11.051305 10.803433 9.580472 8.506787 29 C 10.857413 11.880516 11.761687 10.597303 9.443611 30 C 10.304806 11.424979 11.467213 10.398946 9.160070 31 C 8.941133 10.082190 10.179488 9.159756 7.891892 32 H 8.018094 8.471256 8.183281 7.399772 6.885541 33 H 9.083719 10.056159 10.119598 9.224230 8.159546 34 H 5.164889 6.049787 5.881158 4.765453 3.585602 35 H 6.797227 8.069099 8.395334 7.546513 6.170300 36 H 2.925424 4.245402 5.260432 5.277678 4.281512 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335557 9.140741 8.776176 7.516151 6.523539 42 H 11.936908 12.950520 12.805818 11.622201 10.488561 43 H 11.010273 12.182471 12.310675 11.291801 10.020986 44 H 7.008297 8.169243 8.490655 7.734545 6.499950 45 H 5.359725 6.452207 6.740478 6.028867 4.845853 46 H 6.428542 7.414047 7.283368 6.127349 4.895866 47 H 6.782586 7.935655 8.076639 7.110016 5.797883 48 H 7.827483 8.928380 8.918385 7.807345 6.525322 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544909 5.476029 6.264501 7.038946 7.092952 33 H 3.034798 3.512295 3.880248 3.869225 3.431278 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741190 4.020843 4.968498 5.019569 4.063752 36 H 7.287575 8.329532 9.607631 10.007326 9.163338 37 H 8.326081 9.169388 10.532868 11.146649 10.470400 38 H 10.063537 10.683252 12.069421 12.867051 12.364900 39 H 8.202715 8.286532 9.590000 10.701495 10.643150 40 H 5.939824 6.211938 7.563726 8.552739 8.362295 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027793 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349253 3.698029 4.806171 5.522577 5.295065 47 H 4.008994 4.733384 5.660673 5.994467 5.439584 48 H 2.668674 3.179044 3.942082 4.286198 3.917010 31 32 33 34 35 31 C 0.000000 32 H 6.393479 0.000000 33 H 2.978155 4.163942 0.000000 34 H 4.435483 4.928646 4.897668 0.000000 35 H 2.794232 7.125438 4.732066 3.525413 0.000000 36 H 7.802118 8.839821 8.525025 5.301009 5.200431 37 H 9.088623 8.481644 9.249716 5.693058 6.803275 38 H 11.008764 9.237470 10.896704 7.073172 8.938335 39 H 9.476081 7.437654 9.508784 5.044943 8.090188 40 H 7.150060 6.496183 7.571709 2.796157 5.628851 41 H 3.371672 5.128911 4.093410 3.183356 4.515381 42 H 3.388311 7.799564 4.631038 6.936517 6.026700 43 H 2.134222 7.888144 3.953950 6.557565 4.531529 44 H 2.794354 5.163904 2.704162 3.625318 2.586075 45 H 4.097226 4.597398 3.802838 2.518763 3.093427 46 H 4.291472 7.307734 6.166835 2.638698 3.062679 47 H 4.444625 8.538644 6.761856 3.911807 2.516201 48 H 3.115907 7.775864 5.644772 3.736518 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307202 0.000000 38 H 4.710552 2.465337 0.000000 39 H 6.291951 4.959200 4.300408 0.000000 40 H 4.750636 4.297057 4.959206 2.480373 0.000000 41 H 8.262570 8.872386 10.181822 7.468432 5.552294 42 H 11.069559 12.229760 13.941297 11.687631 9.578440 43 H 9.649584 11.089895 13.088992 11.590468 9.267743 44 H 5.959284 7.005632 8.971278 8.264025 6.072796 45 H 4.826610 5.466917 7.273179 6.602202 4.538082 46 H 5.805942 6.864304 8.441841 6.355363 4.009994 47 H 5.389063 6.971830 8.869967 7.526378 5.130834 48 H 6.710912 8.106944 9.920521 8.073289 5.681883 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957379 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486307 6.131795 4.755636 4.373536 47 H 4.898589 6.915772 6.024332 4.920831 4.846717 48 H 3.518227 5.189469 4.628746 4.444700 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460625268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000015 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2564 462. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3332 932. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 -0.000003663 -0.000001761 2 9 -0.000001043 -0.000001541 -0.000000402 3 9 0.000001619 0.000003761 0.000001243 4 8 0.000000653 0.000001117 0.000000266 5 7 -0.000002443 0.000000977 0.000001163 6 7 -0.000002556 0.000001720 0.000001588 7 7 -0.000003477 0.000002715 0.000002378 8 7 0.000000595 -0.000001147 -0.000000704 9 7 0.000001146 0.000001282 0.000000198 10 6 -0.000003212 0.000002782 0.000002399 11 6 -0.000003055 0.000001493 0.000001771 12 6 -0.000001795 -0.000000416 0.000000370 13 6 -0.000000109 0.000000143 0.000000012 14 6 0.000000734 -0.000001379 -0.000000866 15 6 0.000002425 -0.000000967 -0.000001252 16 6 0.000000576 -0.000001870 -0.000001060 17 6 0.000000127 -0.000003351 -0.000001644 18 6 0.000000421 -0.000001973 -0.000000979 19 6 0.000001165 0.000000663 0.000000092 20 6 0.000000612 -0.000001268 -0.000000817 21 6 -0.000000011 -0.000001971 -0.000000989 22 6 0.000000128 -0.000001319 -0.000000670 23 6 0.000000828 0.000000085 -0.000000297 24 6 0.000001484 0.000000767 -0.000000096 25 6 0.000001234 0.000000155 -0.000000335 26 6 0.000000134 0.000000539 0.000000239 27 6 0.000000841 0.000001952 0.000000663 28 6 0.000000853 0.000002476 0.000000953 29 6 0.000000430 0.000001640 0.000000608 30 6 -0.000000270 0.000000280 0.000000234 31 6 -0.000000429 -0.000000176 0.000000081 32 1 -0.000003468 0.000003611 0.000002802 33 1 -0.000003036 0.000001102 0.000001489 34 1 0.000000619 0.000000690 0.000000175 35 1 0.000000222 -0.000002071 -0.000001061 36 1 -0.000000168 -0.000004189 -0.000001944 37 1 -0.000000652 -0.000003002 -0.000001204 38 1 -0.000000328 -0.000001850 -0.000000762 39 1 0.000002064 0.000001806 0.000000205 40 1 0.000001789 0.000000636 -0.000000266 41 1 0.000001246 0.000002623 0.000000837 42 1 0.000000504 0.000002088 0.000000832 43 1 -0.000000711 -0.000000394 0.000000037 44 1 -0.000002246 -0.000001071 0.000000192 45 1 -0.000001816 -0.000000739 0.000000248 46 1 0.000002887 -0.000000164 -0.000001002 47 1 0.000002911 -0.000001950 -0.000001857 48 1 0.000002587 -0.000000631 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004189 RMS 0.000001581 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 0.000000024 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 73 77 96 105 108 110 112 139 DE= -1.36D-11 DEPred=-6.22D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00158 0.00219 0.00320 0.00366 0.00440 Eigenvalues --- 0.00723 0.00917 0.00965 0.01407 0.01619 Eigenvalues --- 0.01710 0.01833 0.01916 0.02045 0.02107 Eigenvalues --- 0.02150 0.02153 0.02182 0.02200 0.02206 Eigenvalues --- 0.02211 0.02218 0.02233 0.02235 0.02251 Eigenvalues --- 0.02265 0.02280 0.02304 0.02340 0.02409 Eigenvalues --- 0.02514 0.02968 0.03423 0.04435 0.04594 Eigenvalues --- 0.04680 0.05023 0.05215 0.05494 0.05540 Eigenvalues --- 0.05662 0.05854 0.06607 0.06884 0.07278 Eigenvalues --- 0.07761 0.08490 0.08861 0.09567 0.12382 Eigenvalues --- 0.14416 0.15183 0.15644 0.15736 0.15908 Eigenvalues --- 0.15953 0.15965 0.15995 0.15996 0.16001 Eigenvalues --- 0.16011 0.16024 0.16116 0.17271 0.17647 Eigenvalues --- 0.18815 0.19570 0.19925 0.21989 0.22089 Eigenvalues --- 0.22656 0.22819 0.22941 0.23723 0.24252 Eigenvalues --- 0.24363 0.24572 0.24622 0.24874 0.24979 Eigenvalues --- 0.25215 0.25524 0.25899 0.26487 0.27414 Eigenvalues --- 0.28951 0.29171 0.29988 0.30472 0.31428 Eigenvalues --- 0.33067 0.33671 0.34293 0.34357 0.34563 Eigenvalues --- 0.34648 0.34803 0.34930 0.35261 0.35422 Eigenvalues --- 0.35466 0.35504 0.35525 0.35570 0.35639 Eigenvalues --- 0.35685 0.35979 0.36142 0.36280 0.36527 Eigenvalues --- 0.38421 0.40226 0.40359 0.42490 0.42647 Eigenvalues --- 0.43349 0.43841 0.45242 0.45835 0.46212 Eigenvalues --- 0.46687 0.47036 0.47171 0.47209 0.47970 Eigenvalues --- 0.48191 0.49376 0.49760 0.50618 0.52705 Eigenvalues --- 0.53438 0.54102 0.55832 0.56799 0.60419 Eigenvalues --- 0.64861 0.68321 1.29245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.62402618D-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= 1.58096335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 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0.02514 -0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.881863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962864 7.941697 6.658601 2 9 0 -2.021700 10.798213 2.891778 3 9 0 2.340163 9.548763 -0.065738 4 8 0 1.107783 8.410816 4.429561 5 7 0 1.137116 11.162261 5.060786 6 7 0 2.176238 10.890431 5.875296 7 7 0 2.718744 12.534291 4.423067 8 7 0 -0.480994 7.355506 6.489419 9 7 0 3.709322 4.232307 12.048009 10 6 0 3.097566 11.737432 5.457423 11 6 0 1.479976 12.138119 4.199630 12 6 0 -0.086322 10.389867 5.134535 13 6 0 -0.045580 9.171310 4.177168 14 6 0 -1.328650 8.303230 4.362002 15 6 0 -1.298311 7.074206 3.443599 16 6 0 -1.460452 7.856828 5.794844 17 6 0 -2.194784 7.253682 8.031970 18 6 0 -0.875198 7.013577 7.768238 19 6 0 2.936689 4.705252 11.327126 20 6 0 0.108124 6.427771 8.697544 21 6 0 -0.141855 6.379988 10.075017 22 6 0 0.780150 5.813327 10.940733 23 6 0 1.975528 5.291963 10.432131 24 6 0 2.241559 5.342679 9.059764 25 6 0 1.310145 5.908414 8.201736 26 6 0 0.055296 9.666600 2.739412 27 6 0 1.169651 9.361773 1.958932 28 6 0 1.256988 9.855265 0.666162 29 6 0 0.273916 10.652383 0.102188 30 6 0 -0.842611 10.962894 0.872024 31 6 0 -0.929583 10.468174 2.162356 32 1 0 4.074015 11.786714 5.917632 33 1 0 0.802426 12.521191 3.448691 34 1 0 0.991279 7.991010 5.300422 35 1 0 -2.195758 8.921214 4.114650 36 1 0 -2.751477 7.047875 8.934012 37 1 0 -1.055102 6.803965 10.478671 38 1 0 0.585995 5.779372 12.006708 39 1 0 3.170511 4.938083 8.674138 40 1 0 1.505529 5.945677 7.136335 41 1 0 1.963379 8.748355 2.365255 42 1 0 0.385679 11.017528 -0.911558 43 1 0 -1.644746 11.582275 0.488371 44 1 0 -0.932478 11.037360 4.898125 45 1 0 -0.174727 10.048378 6.167506 46 1 0 -0.407978 6.477757 3.652732 47 1 0 -2.184007 6.456654 3.607625 48 1 0 -1.277951 7.380582 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820211 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664639 4.225886 4.798062 0.000000 5 N 5.452970 3.849058 5.507445 2.823076 0.000000 6 N 5.976535 5.150978 6.092851 3.062718 1.347996 7 N 7.640040 5.275474 5.404264 4.426995 2.188767 8 N 2.555762 5.212392 7.465882 2.807295 4.376147 9 N 9.344696 12.640899 13.299706 9.070209 10.171618 10 C 7.251154 5.802720 5.989094 4.010251 2.081227 11 C 6.587513 3.970839 5.063404 3.752890 1.345897 12 C 4.073182 2.990384 5.799838 2.416510 1.448734 13 C 4.022438 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883573 2.439743 3.839578 15 C 3.722837 3.833540 5.628266 2.923685 5.025813 16 C 1.735085 4.170677 7.187054 2.960867 4.267563 17 C 1.717396 6.246218 9.560650 5.022276 5.933505 18 C 2.539891 6.278360 8.839508 4.126894 5.347082 19 C 8.189897 11.526704 12.394063 8.040678 9.175972 20 C 3.985000 7.572571 9.566488 4.811181 6.058071 21 C 4.697757 8.640224 10.910383 6.128379 7.046163 22 C 6.072624 9.873456 11.727298 7.017810 7.956903 23 C 6.756354 10.156454 11.333956 6.819902 8.000918 24 C 6.293369 9.272663 10.048664 5.669011 7.146968 25 C 4.977359 7.950282 9.091986 4.531255 6.123595 26 C 5.238762 2.370164 3.619858 2.354003 2.965824 27 C 6.417257 3.621917 2.346136 2.648047 3.586685 28 C 7.574842 4.073366 1.342717 4.033840 4.586428 29 C 7.798148 3.615651 2.348522 4.944302 5.058931 30 C 6.863496 2.344520 3.606829 4.793038 4.637325 31 C 5.543784 1.354142 4.062138 3.677473 3.626830 32 H 8.053002 6.876821 6.619319 4.733875 3.122419 33 H 6.741862 3.354772 4.852955 4.236807 2.134843 34 H 4.181188 4.770745 5.748196 0.973760 3.183634 35 H 2.831889 2.246962 6.200326 3.357538 4.126198 36 H 2.453792 7.148861 10.638362 6.086179 6.859389 37 H 4.418927 8.628400 11.412550 6.622067 7.290682 38 H 6.772908 10.727105 12.768295 8.038029 8.804832 39 H 7.120560 9.733236 9.916314 5.859279 7.478731 40 H 4.917200 7.348791 8.096215 3.682626 5.626401 41 H 6.584176 4.512205 2.586957 2.259941 3.711541 42 H 8.830674 4.506544 2.587024 5.986981 6.021171 43 H 7.284435 2.556015 4.507962 5.759128 5.368626 44 H 4.099374 2.295436 6.129115 3.358713 2.079730 45 H 3.528879 3.834574 6.740001 2.710516 2.046093 46 H 4.207827 4.674344 5.550710 2.576375 5.129767 47 H 3.481440 4.403171 6.597185 3.915381 5.940056 48 H 4.618360 3.532679 4.883506 3.300181 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464721 6.428682 0.000000 9 N 9.207788 11.315650 7.629617 0.000000 10 C 1.319421 1.359553 5.750859 10.006846 0.000000 11 C 2.202126 1.319630 5.653488 11.360849 2.087867 12 C 2.432790 3.601824 3.346465 10.005928 3.472366 13 C 3.282605 4.360229 2.972076 10.022135 4.254809 14 C 4.611714 5.855511 2.478427 10.051282 5.708334 15 C 5.705192 6.848987 3.166095 10.353195 6.717507 16 C 4.736532 6.420757 1.301190 8.886270 5.995704 17 C 6.081367 8.065468 2.308009 7.753435 7.398735 18 C 5.284363 7.388158 1.381191 6.860739 6.590715 19 C 8.279927 10.440660 6.489054 1.157718 9.161378 20 C 5.670760 7.897852 2.466489 5.386493 6.901278 21 C 6.584475 8.831931 3.731376 4.830817 7.779346 22 C 7.306484 9.560830 4.876781 3.507953 8.398340 23 C 7.221349 9.439944 5.083079 2.596146 8.218927 24 C 6.397082 8.570061 4.250934 3.509539 7.389348 25 C 5.566232 7.756593 2.869544 4.833136 6.686073 26 C 3.978684 4.260552 4.437490 11.381276 4.575078 27 C 4.322952 4.305406 5.222552 11.599605 4.647585 28 C 5.389959 4.840273 6.571126 12.929735 5.466851 29 C 6.083114 5.309309 7.227448 13.990069 6.150519 30 C 5.843922 5.269008 6.685741 13.817508 6.095144 31 C 4.859048 4.763396 5.349150 12.575040 5.355970 32 H 2.099207 2.151594 6.380490 9.735686 1.080589 33 H 3.230347 2.149850 6.130048 12.292433 3.149119 34 H 3.184533 4.939159 1.996289 8.188134 4.300787 35 H 5.108037 6.107518 3.321352 10.945045 6.144379 36 H 6.957253 8.965083 3.350487 7.704955 8.263771 37 H 6.952110 9.151442 4.067914 5.637019 8.172923 38 H 8.139165 10.377338 5.836363 3.485727 9.203238 39 H 6.652259 8.716541 4.893917 3.488759 7.522215 40 H 5.146908 7.227970 2.520395 5.649503 6.236806 41 H 4.117546 4.374755 4.992366 10.825836 4.447748 42 H 7.020231 6.016809 8.302770 15.001207 6.959635 43 H 6.640597 5.952161 7.431855 14.707594 6.870595 44 H 3.261988 3.974658 4.036347 10.907607 4.128459 45 H 2.514255 4.194640 2.729283 9.137442 3.750336 46 H 5.575810 6.859403 2.970280 9.616386 6.573426 47 H 6.619097 7.851088 3.465966 10.531815 7.694373 48 H 6.029976 6.829788 4.171009 11.311883 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548380 1.560127 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956439 2.519246 1.506546 2.483373 17 C 7.214459 4.761975 4.812055 3.914128 4.678570 18 C 6.674034 4.354085 4.270815 3.670322 4.345711 19 C 10.400515 8.933176 8.942120 8.924769 9.257276 20 C 7.397383 5.332077 5.290031 4.937467 5.477214 21 C 8.384902 6.363221 6.525747 6.143767 6.767203 22 C 9.270125 7.443617 7.596295 7.343456 7.881423 23 C 9.271434 7.635730 7.632744 7.538685 7.920479 24 C 8.389214 6.804451 6.612803 6.601531 6.860771 25 C 7.406410 5.607251 5.355523 5.238505 5.550043 26 C 3.204740 2.505950 1.524018 2.531182 3.008095 27 C 3.581218 3.566356 2.536460 3.624468 3.678048 28 C 4.212665 4.696449 3.806789 4.770071 4.688070 29 C 4.522282 5.052049 4.347541 5.121792 5.142011 30 C 4.224752 4.366844 3.843046 4.414748 4.684288 31 C 3.570039 3.090480 2.553974 3.112023 3.646446 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531500 4.813192 5.838045 34 H 4.318458 2.635006 1.931291 2.521940 3.087158 35 H 4.885358 2.765290 2.165576 1.093144 2.160361 36 H 8.138191 5.719090 5.870130 4.950114 5.679526 37 H 8.620103 6.508227 6.806791 6.303670 7.044460 38 H 10.108576 8.302736 8.556040 8.275098 8.863071 39 H 8.644053 7.270331 6.963203 7.082455 7.203605 40 H 6.853556 5.127574 4.644063 4.613843 4.771939 41 H 3.884470 3.816378 2.738217 3.875898 3.821547 42 H 5.345789 6.096883 5.430436 6.173879 6.111711 43 H 4.883267 5.043547 4.687996 5.084986 5.401489 44 H 2.742171 1.091383 2.188267 2.814222 4.237460 45 H 3.313245 1.091540 2.178847 2.763498 4.186622 46 H 5.991925 4.195689 2.767958 2.164035 1.091870 47 H 6.786331 4.711889 3.502371 2.170383 1.092123 48 H 5.787557 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938566 3.764853 2.455698 2.420779 25 C 4.155196 3.758070 2.486972 3.723078 1.400146 26 C 3.861144 6.236682 5.761375 10.327935 6.781750 27 C 4.888407 7.255705 6.591166 10.609839 7.425907 28 C 6.138535 8.540380 7.941089 11.958269 8.807423 29 C 6.574914 8.973689 8.563276 12.979136 9.578882 30 C 5.853506 8.176273 7.947070 12.757364 9.094503 31 C 4.505100 6.810731 6.585067 11.495753 7.753088 32 H 6.788917 8.019765 7.120553 8.983498 7.223189 33 H 5.690460 7.598445 7.197688 11.301049 8.072315 34 H 2.504685 4.260987 3.244877 7.134563 3.842410 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817786 2.736324 2.724472 4.588994 2.160331 38 H 6.862289 5.069997 4.650051 2.672326 3.405782 39 H 6.185081 5.878841 4.636388 2.673430 3.405573 40 H 3.774803 4.025588 2.684692 4.598870 2.150006 41 H 4.927425 7.185821 6.345013 9.879734 6.994637 42 H 7.640292 10.040519 9.641592 14.004924 10.652593 43 H 6.486261 8.714651 8.629118 13.629439 9.850481 44 H 3.346437 5.072535 4.942839 9.818253 6.063558 45 H 2.568045 3.920100 3.501859 8.053048 4.426047 46 H 2.756480 4.792959 4.176456 8.557155 5.071388 47 H 2.695913 4.495575 4.397026 9.427599 5.582291 48 H 3.437557 5.712125 5.400465 10.232181 6.522800 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040634 9.090368 9.055533 7.963849 6.748007 27 C 8.745394 9.665191 9.434399 8.229454 7.135687 28 C 10.127234 11.051310 10.803433 9.580468 8.506782 29 C 10.857419 11.880522 11.761688 10.597299 9.443606 30 C 10.304813 11.424985 11.467214 10.398942 9.160065 31 C 8.941140 10.082197 10.179490 9.159753 7.891889 32 H 8.018110 8.471271 8.183284 7.399761 6.885529 33 H 9.083734 10.056173 10.119602 9.224222 8.159536 34 H 5.164895 6.049792 5.881160 4.765449 3.585597 35 H 6.797229 8.069101 8.395335 7.546512 6.170299 36 H 2.925422 4.245401 5.260433 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335562 9.140746 8.776177 7.516146 6.523533 42 H 11.936914 12.950526 12.805819 11.622197 10.488557 43 H 11.010280 12.182477 12.310677 11.291798 10.020982 44 H 7.008310 8.169255 8.490660 7.734542 6.499945 45 H 5.359740 6.452220 6.740483 6.028864 4.845847 46 H 6.428540 7.414045 7.283368 6.127352 4.895869 47 H 6.782582 7.935651 8.076640 7.110020 5.797889 48 H 7.827482 8.928379 8.918385 7.807346 6.525324 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476036 6.264509 7.038953 7.092957 33 H 3.034793 3.512286 3.880239 3.869218 3.431275 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287576 8.329532 9.607631 10.007327 9.163340 37 H 8.326091 9.169398 10.532878 11.146659 10.470411 38 H 10.063546 10.683260 12.069429 12.867059 12.364909 39 H 8.202708 8.286523 9.589991 10.701487 10.643142 40 H 5.939813 6.211926 7.563716 8.552730 8.362285 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349253 3.698030 4.806171 5.522576 5.295063 47 H 4.008993 4.733384 5.660672 5.994465 5.439582 48 H 2.668673 3.179044 3.942081 4.286196 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928648 4.897663 0.000000 35 H 2.794233 7.125439 4.732065 3.525413 0.000000 36 H 7.802120 8.839823 8.525031 5.301010 5.200430 37 H 9.088635 8.481668 9.249741 5.693067 6.803279 38 H 11.008774 9.237492 10.896724 7.073179 8.938338 39 H 9.476075 7.437633 9.508767 5.044936 8.090186 40 H 7.150050 6.496157 7.571687 2.796143 5.628847 41 H 3.371672 5.128917 4.093401 3.183355 4.515382 42 H 3.388311 7.799571 4.631032 6.936517 6.026701 43 H 2.134222 7.888149 3.953949 6.557564 4.531530 44 H 2.794354 5.163903 2.704165 3.625318 2.586074 45 H 4.097226 4.597396 3.802839 2.518763 3.093425 46 H 4.291471 7.307739 6.166831 2.638700 3.062679 47 H 4.444623 8.538647 6.761852 3.911809 2.516201 48 H 3.115905 7.775868 5.644767 3.736519 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307195 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750640 4.297057 4.959206 2.480373 0.000000 41 H 8.262570 8.872395 10.181829 7.468423 5.552282 42 H 11.069560 12.229771 13.941306 11.687623 9.578430 43 H 9.649585 11.089906 13.089002 11.590461 9.267735 44 H 5.959289 7.005652 8.971295 8.264017 6.072783 45 H 4.826615 5.466939 7.273196 6.602192 4.538066 46 H 5.805940 6.864300 8.441838 6.355368 4.010001 47 H 5.389059 6.971823 8.869961 7.526385 5.130845 48 H 6.710910 8.106942 9.920520 8.073291 5.681886 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526549 6.486306 6.131793 4.755637 4.373537 47 H 4.898590 6.915771 6.024329 4.920831 4.846718 48 H 3.518228 5.189467 4.628743 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458464170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000011 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3588 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000003677 -0.000001737 2 9 -0.000001070 -0.000001535 -0.000000383 3 9 0.000001584 0.000003776 0.000001277 4 8 0.000000596 0.000001085 0.000000357 5 7 -0.000002504 0.000000932 0.000001224 6 7 -0.000002523 0.000001697 0.000001633 7 7 -0.000003506 0.000002689 0.000002445 8 7 0.000000716 -0.000001115 -0.000000786 9 7 0.000001199 0.000001265 0.000000235 10 6 -0.000003200 0.000002791 0.000002290 11 6 -0.000003020 0.000001563 0.000001705 12 6 -0.000001695 -0.000000335 0.000000387 13 6 -0.000000069 0.000000035 0.000000026 14 6 0.000000744 -0.000001301 -0.000000854 15 6 0.000002392 -0.000000989 -0.000001223 16 6 0.000000512 -0.000001934 -0.000001081 17 6 0.000000023 -0.000003352 -0.000001585 18 6 0.000000414 -0.000001946 -0.000001070 19 6 0.000000920 0.000000805 -0.000000119 20 6 0.000000559 -0.000001262 -0.000000766 21 6 -0.000000026 -0.000001933 -0.000000875 22 6 0.000000237 -0.000001337 -0.000000682 23 6 0.000000932 0.000000021 -0.000000209 24 6 0.000001464 0.000000727 -0.000000014 25 6 0.000001349 0.000000058 -0.000000383 26 6 0.000000150 0.000000593 0.000000236 27 6 0.000000822 0.000001948 0.000000652 28 6 0.000000912 0.000002463 0.000000849 29 6 0.000000410 0.000001650 0.000000661 30 6 -0.000000268 0.000000287 0.000000218 31 6 -0.000000399 -0.000000203 0.000000009 32 1 -0.000003489 0.000003585 0.000002802 33 1 -0.000003061 0.000001123 0.000001496 34 1 0.000000603 0.000000707 0.000000133 35 1 0.000000241 -0.000002096 -0.000001068 36 1 -0.000000162 -0.000004195 -0.000001926 37 1 -0.000000648 -0.000002975 -0.000001206 38 1 -0.000000347 -0.000001818 -0.000000773 39 1 0.000002047 0.000001805 0.000000183 40 1 0.000001777 0.000000627 -0.000000288 41 1 0.000001235 0.000002617 0.000000841 42 1 0.000000513 0.000002090 0.000000825 43 1 -0.000000713 -0.000000388 0.000000047 44 1 -0.000002254 -0.000001085 0.000000205 45 1 -0.000001864 -0.000000741 0.000000265 46 1 0.000002906 -0.000000168 -0.000001002 47 1 0.000002950 -0.000001923 -0.000001849 48 1 0.000002589 -0.000000631 -0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004195 RMS 0.000001580 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 0.000000030 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 73 77 96 105 108 110 112 140 DE= -7.73D-12 DEPred=-1.88D-12 R= 4.11D+00 Trust test= 4.11D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00140 0.00218 0.00285 0.00357 0.00434 Eigenvalues --- 0.00735 0.00904 0.00966 0.01402 0.01628 Eigenvalues --- 0.01707 0.01832 0.01917 0.02045 0.02106 Eigenvalues --- 0.02150 0.02153 0.02183 0.02199 0.02206 Eigenvalues --- 0.02210 0.02217 0.02233 0.02235 0.02251 Eigenvalues --- 0.02264 0.02279 0.02305 0.02332 0.02409 Eigenvalues --- 0.02514 0.02965 0.03413 0.04369 0.04576 Eigenvalues --- 0.04648 0.04932 0.05236 0.05464 0.05541 Eigenvalues --- 0.05662 0.05855 0.06654 0.06874 0.07207 Eigenvalues --- 0.07800 0.08461 0.08894 0.09588 0.12365 Eigenvalues --- 0.14468 0.15172 0.15627 0.15718 0.15906 Eigenvalues --- 0.15951 0.15959 0.15995 0.15996 0.16000 Eigenvalues --- 0.16011 0.16024 0.16110 0.17282 0.17660 Eigenvalues --- 0.18807 0.19168 0.19738 0.21994 0.22069 Eigenvalues --- 0.22519 0.22823 0.22966 0.23680 0.24203 Eigenvalues --- 0.24376 0.24575 0.24645 0.24847 0.24977 Eigenvalues --- 0.25232 0.25529 0.25899 0.26442 0.27326 Eigenvalues --- 0.29064 0.29184 0.30013 0.30468 0.31244 Eigenvalues --- 0.33196 0.33623 0.34192 0.34310 0.34562 Eigenvalues --- 0.34649 0.34793 0.34923 0.35259 0.35423 Eigenvalues --- 0.35462 0.35502 0.35520 0.35572 0.35631 Eigenvalues --- 0.35693 0.35974 0.36108 0.36306 0.36519 Eigenvalues --- 0.38306 0.40150 0.40775 0.42466 0.42647 Eigenvalues --- 0.43298 0.44023 0.45216 0.45834 0.46210 Eigenvalues --- 0.46639 0.46962 0.47189 0.47228 0.47971 Eigenvalues --- 0.48160 0.49283 0.49787 0.50561 0.52893 Eigenvalues --- 0.53483 0.54085 0.55944 0.57780 0.60405 Eigenvalues --- 0.64718 0.67990 1.29212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.23294004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40490389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98768 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24643 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09065 A50 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 0.00000 0.00000 2.09564 A66 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.12978 0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 -0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 -0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00001 0.00001 3.12137 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.21177 -0.00000 0.00000 0.00001 0.00001 1.21178 D6 -0.90988 0.00000 0.00000 0.00001 0.00001 -0.90988 D7 -3.00710 -0.00000 0.00000 0.00001 0.00001 -3.00710 D8 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 -0.00000 -0.00000 3.08294 D10 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D12 -3.07727 0.00000 0.00000 0.00000 0.00000 -3.07727 D13 0.07166 0.00000 0.00000 0.00000 0.00000 0.07166 D14 -1.57957 0.00000 0.00000 0.00001 0.00001 -1.57957 D15 2.56553 0.00000 0.00000 0.00001 0.00001 2.56554 D16 0.51207 0.00000 0.00000 0.00001 0.00001 0.51208 D17 1.48217 0.00000 0.00000 0.00000 0.00000 1.48217 D18 -0.65592 0.00000 0.00000 0.00000 0.00000 -0.65591 D19 -2.70937 0.00000 0.00000 0.00000 0.00000 -2.70937 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 0.00000 0.00000 -0.00000 -0.00000 3.13159 D22 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 -0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D27 -3.12795 -0.00000 0.00000 -0.00001 -0.00001 -3.12796 D28 0.01236 0.00000 0.00000 -0.00000 -0.00000 0.01236 D29 3.14047 0.00000 0.00000 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-0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 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 0.000037 0.000004 NO Predicted change in Energy=-1.340770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962852 7.941724 6.658606 2 9 0 -2.021706 10.798197 2.891771 3 9 0 2.340180 9.548786 -0.065728 4 8 0 1.107787 8.410820 4.429566 5 7 0 1.137097 11.162266 5.060793 6 7 0 2.176220 10.890440 5.875303 7 7 0 2.718717 12.534310 4.423082 8 7 0 -0.480994 7.355491 6.489410 9 7 0 3.709316 4.232285 12.047999 10 6 0 3.097543 11.737448 5.457435 11 6 0 1.479952 12.138130 4.199642 12 6 0 -0.086335 10.389863 5.134536 13 6 0 -0.045580 9.171307 4.177167 14 6 0 -1.328644 8.303217 4.361995 15 6 0 -1.298289 7.074191 3.443597 16 6 0 -1.460449 7.856822 5.794838 17 6 0 -2.194774 7.253711 8.031976 18 6 0 -0.875193 7.013582 7.768235 19 6 0 2.936684 4.705235 11.327117 20 6 0 0.108127 6.427770 8.697540 21 6 0 -0.141824 6.380044 10.075020 22 6 0 0.780179 5.813377 10.940734 23 6 0 1.975525 5.291950 10.432123 24 6 0 2.241528 5.342610 9.059749 25 6 0 1.310116 5.908351 8.201722 26 6 0 0.055299 9.666600 2.739412 27 6 0 1.169660 9.361783 1.958937 28 6 0 1.256999 9.855278 0.666168 29 6 0 0.273923 10.652390 0.102191 30 6 0 -0.842609 10.962890 0.872023 31 6 0 -0.929583 10.468168 2.162353 32 1 0 4.073990 11.786735 5.917647 33 1 0 0.802400 12.521200 3.448703 34 1 0 0.991279 7.991008 5.300423 35 1 0 -2.195756 8.921194 4.114635 36 1 0 -2.751462 7.047919 8.934025 37 1 0 -1.055046 6.804071 10.478679 38 1 0 0.586047 5.779467 12.006715 39 1 0 3.170456 4.937964 8.674116 40 1 0 1.505477 5.945571 7.136316 41 1 0 1.963391 8.748370 2.365262 42 1 0 0.385689 11.017538 -0.911554 43 1 0 -1.644748 11.582266 0.488367 44 1 0 -0.932495 11.037350 4.898121 45 1 0 -0.174745 10.048373 6.167506 46 1 0 -0.407953 6.477749 3.652740 47 1 0 -2.183981 6.456633 3.607618 48 1 0 -1.277922 7.380563 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820191 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664630 4.225886 4.798065 0.000000 5 N 5.452934 3.849057 5.507444 2.823077 0.000000 6 N 5.976500 5.150977 6.092846 3.062714 1.347996 7 N 7.640003 5.275473 5.404263 4.426997 2.188767 8 N 2.555762 5.212392 7.465882 2.807294 4.376151 9 N 9.344695 12.640899 13.299702 9.070205 10.171627 10 C 7.251119 5.802718 5.989088 4.010249 2.081227 11 C 6.587476 3.970838 5.063405 3.752893 1.345897 12 C 4.073148 2.990383 5.799838 2.416510 1.448734 13 C 4.022424 2.864278 4.882264 1.404386 2.478596 14 C 2.841784 2.977720 5.883574 2.439742 3.839578 15 C 3.722858 3.833545 5.628271 2.923681 5.025812 16 C 1.735084 4.170671 7.187055 2.960865 4.267556 17 C 1.717396 6.246202 9.560647 5.022267 5.933473 18 C 2.539890 6.278352 8.839506 4.126887 5.347068 19 C 8.189895 11.526704 12.394060 8.040674 9.175979 20 C 3.984999 7.572567 9.566486 4.811175 6.058066 21 C 4.697758 8.640203 10.910364 6.128354 7.046117 22 C 6.072624 9.873439 11.727280 7.017788 7.956866 23 C 6.756353 10.156453 11.333953 6.819898 8.000923 24 C 6.293366 9.272678 10.048680 5.669028 7.147015 25 C 4.977356 7.950297 9.092004 4.531275 6.123643 26 C 5.238752 2.370164 3.619858 2.354004 2.965824 27 C 6.417252 3.621917 2.346136 2.648050 3.586685 28 C 7.574837 4.073366 1.342717 4.033843 4.586428 29 C 7.798141 3.615651 2.348522 4.944304 5.058930 30 C 6.863485 2.344520 3.606829 4.793039 4.637325 31 C 5.543771 1.354142 4.062138 3.677473 3.626829 32 H 8.052967 6.876819 6.619311 4.733872 3.122419 33 H 6.741826 3.354772 4.852962 4.236812 2.134843 34 H 4.181178 4.770744 5.748198 0.973760 3.183641 35 H 2.831888 2.246961 6.200324 3.357537 4.126200 36 H 2.453793 7.148843 10.638360 6.086168 6.859349 37 H 4.418929 8.628363 11.412516 6.622028 7.290600 38 H 6.772910 10.727079 12.768266 8.037998 8.804772 39 H 7.120556 9.733262 9.916345 5.859312 7.478809 40 H 4.917194 7.348821 8.096253 3.682676 5.626492 41 H 6.584174 4.512205 2.586957 2.259944 3.711542 42 H 8.830667 4.506544 2.587024 5.986983 6.021170 43 H 7.284422 2.556015 4.507961 5.759129 5.368625 44 H 4.099337 2.295434 6.129112 3.358713 2.079730 45 H 3.528838 3.834572 6.740003 2.710517 2.046094 46 H 4.207845 4.674349 5.550721 2.576372 5.129766 47 H 3.481474 4.403175 6.597190 3.915378 5.940056 48 H 4.618379 3.532688 4.883508 3.300176 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464725 6.428687 0.000000 9 N 9.207800 11.315664 7.629614 0.000000 10 C 1.319421 1.359553 5.750864 10.006861 0.000000 11 C 2.202126 1.319630 5.653492 11.360860 2.087867 12 C 2.432790 3.601824 3.346469 10.005934 3.472366 13 C 3.282602 4.360229 2.972077 10.022134 4.254807 14 C 4.611713 5.855511 2.478425 10.051278 5.708333 15 C 5.705187 6.848987 3.166083 10.353176 6.717503 16 C 4.736526 6.420751 1.301190 8.886268 5.995698 17 C 6.081334 8.065434 2.308010 7.753433 7.398701 18 C 5.284349 7.388144 1.381191 6.860737 6.590701 19 C 8.279936 10.440672 6.489052 1.157718 9.161390 20 C 5.670754 7.897847 2.466488 5.386492 6.901273 21 C 6.584423 8.831879 3.731371 4.830817 7.779291 22 C 7.306442 9.560787 4.876778 3.507952 8.398295 23 C 7.221356 9.439951 5.083077 2.596146 8.218935 24 C 6.397138 8.570119 4.250936 3.509538 7.389410 25 C 5.566289 7.756649 2.869547 4.833135 6.686134 26 C 3.978681 4.260551 4.437490 11.381274 4.575074 27 C 4.322948 4.305405 5.222552 11.599602 4.647580 28 C 5.389955 4.840272 6.571126 12.929732 5.466846 29 C 6.083110 5.309307 7.227448 13.990067 6.150514 30 C 5.843919 5.269006 6.685741 13.817507 6.095141 31 C 4.859046 4.763395 5.349150 12.575039 5.355967 32 H 2.099207 2.151594 6.380494 9.735703 1.080589 33 H 3.230348 2.149850 6.130053 12.292443 3.149119 34 H 3.184538 4.939166 1.996286 8.188131 4.300792 35 H 5.108038 6.107519 3.321354 10.945044 6.144380 36 H 6.957212 8.965040 3.350487 7.704951 8.263729 37 H 6.952018 9.151348 4.067907 5.637020 8.172826 38 H 8.139097 10.377266 5.836358 3.485726 9.203163 39 H 6.652355 8.716640 4.893921 3.488759 7.522322 40 H 5.147016 7.228075 2.520402 5.649503 6.236919 41 H 4.117541 4.374755 4.992366 10.825833 4.447743 42 H 7.020227 6.016807 8.302770 15.001205 6.959630 43 H 6.640595 5.952159 7.431855 14.707593 6.870592 44 H 3.261989 3.974657 4.036352 10.907615 4.128459 45 H 2.514259 4.194641 2.729290 9.137450 3.750339 46 H 5.575803 6.859404 2.970264 9.616361 6.573421 47 H 6.619093 7.851088 3.465954 10.531795 7.694370 48 H 6.029971 6.829788 4.170998 11.311863 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548380 1.560127 0.000000 15 C 5.825264 3.914306 2.550549 1.534563 0.000000 16 C 5.433250 2.956432 2.519244 1.506546 2.483373 17 C 7.214426 4.761946 4.812043 3.914129 4.678582 18 C 6.674021 4.354072 4.270809 3.670320 4.345708 19 C 10.400524 8.933181 8.942119 8.924765 9.257259 20 C 7.397378 5.332072 5.290027 4.937465 5.477205 21 C 8.384854 6.363184 6.525725 6.143760 6.767202 22 C 9.270087 7.443589 7.596276 7.343449 7.881418 23 C 9.271439 7.635733 7.632742 7.538681 7.920463 24 C 8.389263 6.804485 6.612820 6.601531 6.860746 25 C 7.406459 5.607287 5.355543 5.238506 5.550019 26 C 3.204741 2.505950 1.524018 2.531183 3.008100 27 C 3.581220 3.566356 2.536461 3.624469 3.678052 28 C 4.212666 4.696449 3.806789 4.770072 4.688076 29 C 4.522282 5.052049 4.347542 5.121793 5.142018 30 C 4.224751 4.366844 3.843046 4.414748 4.684295 31 C 3.570039 3.090480 2.553974 3.112022 3.646451 32 H 3.131142 4.457894 5.180790 6.613880 7.562432 33 H 1.081540 2.859105 3.531503 4.813194 5.838050 34 H 4.318465 2.635010 1.931292 2.521937 3.087147 35 H 4.885359 2.765292 2.165577 1.093144 2.160361 36 H 8.138150 5.719057 5.870116 4.950115 5.679542 37 H 8.620018 6.508162 6.806753 6.303659 7.044467 38 H 10.108513 8.302692 8.556012 8.275089 8.863070 39 H 8.644137 7.270386 6.963234 7.082458 7.203573 40 H 6.853648 5.127643 4.644105 4.613848 4.771903 41 H 3.884473 3.816379 2.738218 3.875899 3.821549 42 H 5.345789 6.096883 5.430437 6.173880 6.111719 43 H 4.883267 5.043546 4.687996 5.084985 5.401496 44 H 2.742169 1.091383 2.188266 2.814222 4.237461 45 H 3.313245 1.091540 2.178848 2.763498 4.186620 46 H 5.991928 4.195688 2.767958 2.164035 1.091870 47 H 6.786332 4.711889 3.502371 2.170382 1.092123 48 H 5.787560 4.240167 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737790 6.609429 5.703027 0.000000 20 C 3.595594 2.535449 1.474348 4.228776 0.000000 21 C 4.715888 3.025215 2.502091 3.721552 1.400788 22 C 5.972966 4.402929 3.774321 2.455155 2.420962 23 C 6.315766 5.196211 4.264612 1.438428 2.790348 24 C 5.539453 4.938562 3.764852 2.455697 2.420779 25 C 4.155197 3.758066 2.486971 3.723077 1.400146 26 C 3.861142 6.236673 5.761370 10.327933 6.781747 27 C 4.888407 7.255700 6.591162 10.609836 7.425904 28 C 6.138535 8.540375 7.941085 11.958266 8.807420 29 C 6.574913 8.973682 8.563272 12.979134 9.578879 30 C 5.853503 8.176264 7.947065 12.757363 9.094500 31 C 4.505096 6.810720 6.585061 11.495752 7.753084 32 H 6.788912 8.019732 7.120540 8.983512 7.223184 33 H 5.690454 7.598413 7.197676 11.301057 8.072310 34 H 2.504680 4.260976 3.244869 7.134560 3.842404 35 H 2.120530 4.257471 4.328009 9.804904 5.703337 36 H 3.489345 1.079789 2.209214 6.600762 2.935601 37 H 4.817779 2.736332 2.724472 4.588995 2.160331 38 H 6.862285 5.070001 4.650051 2.672326 3.405781 39 H 6.185083 5.878836 4.636387 2.673430 3.405573 40 H 3.774806 4.025580 2.684690 4.598870 2.150006 41 H 4.927426 7.185818 6.345011 9.879731 6.994635 42 H 7.640291 10.040513 9.641588 14.004921 10.652591 43 H 6.486258 8.714640 8.629112 13.629438 9.850478 44 H 3.346431 5.072506 4.942828 9.818260 6.063555 45 H 2.568037 3.920064 3.501845 8.053056 4.426042 46 H 2.756479 4.792969 4.176450 8.557130 5.071375 47 H 2.695915 4.495596 4.397027 9.427580 5.582284 48 H 3.437558 5.712136 5.400462 10.232162 6.522791 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040613 9.090350 9.055530 7.963865 6.748025 27 C 8.745374 9.665173 9.434397 8.229470 7.135706 28 C 10.127214 11.051291 10.803431 9.580484 8.506799 29 C 10.857399 11.880503 11.761686 10.597314 9.443623 30 C 10.304792 11.424967 11.467212 10.398957 9.160081 31 C 8.941119 10.082179 10.179488 9.159768 7.891905 32 H 8.018052 8.471222 8.183293 7.399830 6.885594 33 H 9.083690 10.056138 10.119606 9.224266 8.159580 34 H 5.164872 6.049773 5.881156 4.765466 3.585618 35 H 6.797225 8.069098 8.395335 7.546516 6.170303 36 H 2.925429 4.245405 5.260430 5.277673 4.281506 37 H 1.084764 2.136123 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155843 3.408236 3.875417 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335542 9.140727 8.776174 7.516163 6.523553 42 H 11.936894 12.950508 12.805817 11.622212 10.488573 43 H 11.010259 12.182460 12.310676 11.291813 10.020997 44 H 7.008277 8.169230 8.490664 7.734574 6.499978 45 H 5.359700 6.452192 6.740488 6.028901 4.845888 46 H 6.428535 7.414035 7.283346 6.127319 4.895837 47 H 6.782592 7.935655 8.076623 7.109986 5.797855 48 H 7.827478 8.928371 8.918368 7.807322 6.525301 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544909 5.476030 6.264502 7.038947 7.092953 33 H 3.034798 3.512293 3.880245 3.869223 3.431278 34 H 3.200382 3.616127 5.002243 5.883806 5.639677 35 H 2.741189 4.020843 4.968496 5.019568 4.063750 36 H 7.287566 8.329526 9.607626 10.007320 9.163329 37 H 8.326055 9.169363 10.532843 11.146624 10.470375 38 H 10.063518 10.683231 12.069400 12.867031 12.364882 39 H 8.202738 8.286555 9.590022 10.701517 10.643171 40 H 5.939851 6.211967 7.563753 8.552764 8.362318 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909236 4.960301 4.027790 45 H 3.456949 4.471117 5.687873 6.111807 5.415212 46 H 3.349260 3.698038 4.806181 5.522588 5.295074 47 H 4.008996 4.733388 5.660677 5.994471 5.439588 48 H 2.668677 3.179045 3.942085 4.286205 3.917017 31 32 33 34 35 31 C 0.000000 32 H 6.393480 0.000000 33 H 2.978155 4.163942 0.000000 34 H 4.435484 4.928653 4.897672 0.000000 35 H 2.794231 7.125439 4.732066 3.525412 0.000000 36 H 7.802107 8.839780 8.524992 5.300998 5.200431 37 H 9.088598 8.481566 9.249661 5.693031 6.803270 38 H 11.008746 9.237411 10.896666 7.073151 8.938333 39 H 9.476103 7.437753 9.508843 5.044967 8.090192 40 H 7.150084 6.496277 7.571770 2.796196 5.628855 41 H 3.371672 5.128911 4.093408 3.183358 4.515382 42 H 3.388311 7.799565 4.631036 6.936518 6.026698 43 H 2.134222 7.888146 3.953950 6.557565 4.531527 44 H 2.794352 5.163903 2.704161 3.625321 2.586077 45 H 4.097225 4.597399 3.802838 2.518769 3.093428 46 H 4.291479 7.307732 6.166838 2.638686 3.062680 47 H 4.444628 8.538643 6.761857 3.911799 2.516200 48 H 3.115914 7.775862 5.644775 3.736508 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307216 0.000000 38 H 4.710558 2.465338 0.000000 39 H 6.291944 4.959200 4.300408 0.000000 40 H 4.750627 4.297056 4.959206 2.480374 0.000000 41 H 8.262566 8.872361 10.181801 7.468456 5.552326 42 H 11.069553 12.229735 13.941277 11.687652 9.578464 43 H 9.649573 11.089870 13.088974 11.590488 9.267765 44 H 5.959255 7.005590 8.971254 8.264070 6.072844 45 H 4.826574 5.466867 7.273151 6.602252 4.538141 46 H 5.805953 6.864303 8.441833 6.355326 4.009954 47 H 5.389087 6.971849 8.869974 7.526337 5.130789 48 H 6.710925 8.106946 9.920516 8.073260 5.681855 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957375 4.500018 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526555 6.486318 6.131803 4.755636 4.373533 47 H 4.898592 6.915777 6.024335 4.920831 4.846715 48 H 3.518225 5.189476 4.628755 4.444702 4.750108 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363031 0.0722632 0.0650264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9466564974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000016 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2254 2146. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000028 -0.000003718 -0.000001794 2 9 -0.000001075 -0.000001503 -0.000000421 3 9 0.000001567 0.000003755 0.000001287 4 8 0.000000730 0.000001310 -0.000000039 5 7 -0.000002264 0.000000848 0.000001177 6 7 -0.000002670 0.000001688 0.000001637 7 7 -0.000003494 0.000002550 0.000002211 8 7 0.000000439 -0.000001213 -0.000000639 9 7 0.000001219 0.000001264 0.000000240 10 6 -0.000003232 0.000002907 0.000002478 11 6 -0.000003124 0.000001725 0.000001809 12 6 -0.000001778 -0.000000148 0.000000338 13 6 -0.000000044 -0.000000104 0.000000047 14 6 0.000000641 -0.000001366 -0.000000934 15 6 0.000002295 -0.000000938 -0.000001262 16 6 0.000000559 -0.000001784 -0.000001132 17 6 0.000000130 -0.000003385 -0.000001661 18 6 0.000000447 -0.000002003 -0.000000765 19 6 0.000001064 0.000000665 0.000000054 20 6 0.000000600 -0.000001261 -0.000000860 21 6 -0.000000051 -0.000001972 -0.000000919 22 6 -0.000000024 -0.000001278 -0.000000623 23 6 0.000000985 0.000000032 -0.000000283 24 6 0.000001531 0.000000775 -0.000000125 25 6 0.000001237 0.000000181 -0.000000390 26 6 0.000000108 0.000000480 0.000000242 27 6 0.000000771 0.000001965 0.000000760 28 6 0.000001007 0.000002484 0.000000838 29 6 0.000000379 0.000001624 0.000000628 30 6 -0.000000295 0.000000312 0.000000294 31 6 -0.000000370 -0.000000212 0.000000009 32 1 -0.000003428 0.000003574 0.000002802 33 1 -0.000002996 0.000001072 0.000001517 34 1 0.000000631 0.000000689 0.000000232 35 1 0.000000263 -0.000002127 -0.000001027 36 1 -0.000000169 -0.000004186 -0.000001957 37 1 -0.000000634 -0.000003059 -0.000001208 38 1 -0.000000346 -0.000001884 -0.000000743 39 1 0.000002094 0.000001838 0.000000199 40 1 0.000001826 0.000000655 -0.000000248 41 1 0.000001261 0.000002590 0.000000870 42 1 0.000000514 0.000002081 0.000000819 43 1 -0.000000708 -0.000000402 0.000000051 44 1 -0.000002312 -0.000001071 0.000000282 45 1 -0.000001742 -0.000000724 0.000000176 46 1 0.000002936 -0.000000180 -0.000000987 47 1 0.000002958 -0.000001921 -0.000001869 48 1 0.000002593 -0.000000626 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004186 RMS 0.000001584 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 0.000000102 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 65 73 76 77 96 105 108 110 112 141 DE= -2.18D-11 DEPred=-1.34D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00178 0.00223 0.00358 0.00409 0.00450 Eigenvalues --- 0.00730 0.00901 0.00978 0.01404 0.01627 Eigenvalues --- 0.01714 0.01833 0.01918 0.02045 0.02107 Eigenvalues --- 0.02151 0.02154 0.02183 0.02200 0.02206 Eigenvalues --- 0.02211 0.02218 0.02233 0.02236 0.02254 Eigenvalues --- 0.02266 0.02281 0.02304 0.02350 0.02410 Eigenvalues --- 0.02515 0.02977 0.03424 0.04483 0.04602 Eigenvalues --- 0.04764 0.05035 0.05226 0.05520 0.05557 Eigenvalues --- 0.05662 0.05864 0.06643 0.06883 0.07282 Eigenvalues --- 0.07747 0.08498 0.08882 0.09570 0.12399 Eigenvalues --- 0.14387 0.15244 0.15650 0.15737 0.15908 Eigenvalues --- 0.15948 0.15971 0.15996 0.15997 0.16003 Eigenvalues --- 0.16012 0.16024 0.16119 0.17244 0.17636 Eigenvalues --- 0.18820 0.19673 0.20068 0.21990 0.22139 Eigenvalues --- 0.22780 0.22864 0.22968 0.23739 0.24258 Eigenvalues --- 0.24364 0.24574 0.24649 0.24887 0.24997 Eigenvalues --- 0.25235 0.25635 0.25900 0.26530 0.27588 Eigenvalues --- 0.29032 0.29312 0.30009 0.30495 0.31528 Eigenvalues --- 0.33145 0.33827 0.34363 0.34459 0.34581 Eigenvalues --- 0.34652 0.34831 0.34935 0.35266 0.35424 Eigenvalues --- 0.35468 0.35505 0.35525 0.35573 0.35646 Eigenvalues --- 0.35697 0.35985 0.36103 0.36331 0.36514 Eigenvalues --- 0.38429 0.40258 0.40878 0.42540 0.42871 Eigenvalues --- 0.43413 0.43733 0.45156 0.45838 0.46219 Eigenvalues --- 0.46692 0.47019 0.47236 0.47285 0.47979 Eigenvalues --- 0.48136 0.49381 0.49897 0.50659 0.52874 Eigenvalues --- 0.53506 0.54113 0.55873 0.57877 0.60474 Eigenvalues --- 0.64976 0.68557 1.29415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.60972587D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78447584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -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 0.000341 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.168656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962871 7.941680 6.658597 2 9 0 -2.021699 10.798221 2.891780 3 9 0 2.340156 9.548754 -0.065742 4 8 0 1.107779 8.410813 4.429558 5 7 0 1.137124 11.162256 5.060786 6 7 0 2.176245 10.890421 5.875297 7 7 0 2.718763 12.534273 4.423063 8 7 0 -0.480996 7.355514 6.489422 9 7 0 3.709329 4.232325 12.048013 10 6 0 3.097579 11.737414 5.457423 11 6 0 1.479992 12.138109 4.199628 12 6 0 -0.086317 10.389868 5.134535 13 6 0 -0.045582 9.171311 4.177167 14 6 0 -1.328654 8.303235 4.362005 15 6 0 -1.298324 7.074213 3.443599 16 6 0 -1.460455 7.856830 5.794846 17 6 0 -2.194791 7.253666 8.031965 18 6 0 -0.875201 7.013574 7.768238 19 6 0 2.936694 4.705267 11.327130 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141869 6.379964 10.075015 22 6 0 0.780138 5.813306 10.940731 23 6 0 1.975531 5.291973 10.432133 24 6 0 2.241576 5.342717 9.059770 25 6 0 1.310159 5.908447 8.201742 26 6 0 0.055293 9.666600 2.739411 27 6 0 1.169646 9.361769 1.958930 28 6 0 1.256983 9.855261 0.666160 29 6 0 0.273913 10.652382 0.102187 30 6 0 -0.842611 10.962897 0.872025 31 6 0 -0.929584 10.468178 2.162357 32 1 0 4.074027 11.786691 5.917632 33 1 0 0.802446 12.521183 3.448687 34 1 0 0.991277 7.991011 5.300421 35 1 0 -2.195761 8.921224 4.114657 36 1 0 -2.751485 7.047850 8.934004 37 1 0 -1.055129 6.803915 10.478666 38 1 0 0.585972 5.779331 12.006703 39 1 0 3.170539 4.938145 8.674148 40 1 0 1.505554 5.945731 7.136344 41 1 0 1.963372 8.748348 2.365252 42 1 0 0.385677 11.017526 -0.911560 43 1 0 -1.644745 11.582281 0.488373 44 1 0 -0.932471 11.037365 4.898126 45 1 0 -0.174723 10.048379 6.167506 46 1 0 -0.407992 6.477762 3.652727 47 1 0 -2.184021 6.456664 3.607628 48 1 0 -1.277968 7.380592 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798060 0.000000 5 N 5.452988 3.849061 5.507446 2.823075 0.000000 6 N 5.976550 5.150981 6.092855 3.062718 1.347996 7 N 7.640058 5.275480 5.404261 4.426989 2.188767 8 N 2.555761 5.212392 7.465881 2.807294 4.376140 9 N 9.344697 12.640897 13.299703 9.070208 10.171604 10 C 7.251170 5.802724 5.989096 4.010248 2.081228 11 C 6.587532 3.970844 5.063400 3.752885 1.345897 12 C 4.073200 2.990385 5.799838 2.416510 1.448734 13 C 4.022445 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439743 3.839578 15 C 3.722826 3.833538 5.628264 2.923687 5.025813 16 C 1.735085 4.170680 7.187054 2.960867 4.267564 17 C 1.717396 6.246226 9.560650 5.022280 5.933519 18 C 2.539891 6.278364 8.839508 4.126896 5.347084 19 C 8.189898 11.526703 12.394060 8.040677 9.175959 20 C 3.985000 7.572573 9.566487 4.811181 6.058068 21 C 4.697757 8.640233 10.910390 6.128389 7.046179 22 C 6.072624 9.873464 11.727304 7.017817 7.956913 23 C 6.756355 10.156454 11.333954 6.819902 8.000908 24 C 6.293370 9.272656 10.048653 5.669001 7.146938 25 C 4.977360 7.950274 9.091975 4.531242 6.123565 26 C 5.238767 2.370164 3.619858 2.354002 2.965827 27 C 6.417260 3.621917 2.346136 2.648046 3.586686 28 C 7.574844 4.073366 1.342718 4.033839 4.586430 29 C 7.798153 3.615651 2.348522 4.944301 5.058934 30 C 6.863503 2.344520 3.606829 4.793037 4.637328 31 C 5.543792 1.354142 4.062138 3.677472 3.626833 32 H 8.053016 6.876826 6.619323 4.733872 3.122419 33 H 6.741883 3.354778 4.852947 4.236801 2.134843 34 H 4.181192 4.770745 5.748195 0.973760 3.183629 35 H 2.831890 2.246964 6.200328 3.357537 4.126198 36 H 2.453792 7.148871 10.638363 6.086183 6.859406 37 H 4.418927 8.628417 11.412565 6.622084 7.290716 38 H 6.772908 10.727117 12.768306 8.038041 8.804852 39 H 7.120561 9.733222 9.916296 5.859261 7.478685 40 H 4.917203 7.348776 8.096195 3.682600 5.626350 41 H 6.584178 4.512205 2.586957 2.259940 3.711541 42 H 8.830678 4.506544 2.587024 5.986980 6.021173 43 H 7.284443 2.556014 4.507962 5.759127 5.368629 44 H 4.099396 2.295438 6.129114 3.358713 2.079731 45 H 3.528898 3.834575 6.740001 2.710516 2.046093 46 H 4.207817 4.674341 5.550704 2.576376 5.129766 47 H 3.481422 4.403170 6.597184 3.915382 5.940057 48 H 4.618349 3.532674 4.883506 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464711 6.428673 0.000000 9 N 9.207769 11.315626 7.629617 0.000000 10 C 1.319421 1.359553 5.750849 10.006821 0.000000 11 C 2.202126 1.319630 5.653481 11.360832 2.087867 12 C 2.432790 3.601824 3.346460 10.005921 3.472366 13 C 3.282606 4.360227 2.972074 10.022133 4.254809 14 C 4.611714 5.855510 2.478428 10.051284 5.708333 15 C 5.705193 6.848984 3.166101 10.353205 6.717506 16 C 4.736532 6.420757 1.301190 8.886270 5.995703 17 C 6.081378 8.065482 2.308009 7.753436 7.398746 18 C 5.284363 7.388158 1.381192 6.860739 6.590714 19 C 8.279909 10.440639 6.489054 1.157718 9.161356 20 C 5.670752 7.897845 2.466489 5.386493 6.901269 21 C 6.584490 8.831947 3.731378 4.830817 7.779361 22 C 7.306492 9.560839 4.876783 3.507953 8.398348 23 C 7.221334 9.439927 5.083079 2.596146 8.218908 24 C 6.397043 8.570019 4.250934 3.509539 7.389303 25 C 5.566194 7.756554 2.869543 4.833136 6.686031 26 C 3.978688 4.260552 4.437489 11.381274 4.575081 27 C 4.322956 4.305403 5.222551 11.599602 4.647587 28 C 5.389964 4.840271 6.571125 12.929732 5.466854 29 C 6.083119 5.309311 7.227448 13.990067 6.150523 30 C 5.843927 5.269012 6.685741 13.817506 6.095150 31 C 4.859052 4.763400 5.349150 12.575037 5.355974 32 H 2.099207 2.151594 6.380478 9.735657 1.080589 33 H 3.230348 2.149850 6.130044 12.292418 3.149119 34 H 3.184527 4.939149 1.996288 8.188133 4.300778 35 H 5.108035 6.107518 3.321352 10.945044 6.144379 36 H 6.957268 8.965102 3.350487 7.704956 8.263788 37 H 6.952145 9.151480 4.067918 5.637019 8.172960 38 H 8.139186 10.377361 5.836366 3.485727 9.203260 39 H 6.652201 8.716477 4.893915 3.488759 7.522148 40 H 5.146847 7.227908 2.520392 5.649502 6.236739 41 H 4.117549 4.374748 4.992364 10.825834 4.447748 42 H 7.020236 6.016811 8.302770 15.001204 6.959640 43 H 6.640602 5.952166 7.431855 14.707592 6.870601 44 H 3.261988 3.974661 4.036345 10.907600 4.128460 45 H 2.514254 4.194640 2.729277 9.137434 3.750335 46 H 5.575811 6.859398 2.970290 9.616400 6.573424 47 H 6.619097 7.851086 3.465972 10.531825 7.694372 48 H 6.029979 6.829786 4.171015 11.311894 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519248 1.506547 2.483372 17 C 7.214474 4.761988 4.812061 3.914128 4.678564 18 C 6.674037 4.354089 4.270817 3.670323 4.345712 19 C 10.400500 8.933170 8.942118 8.924771 9.257286 20 C 7.397379 5.332077 5.290031 4.937468 5.477218 21 C 8.384918 6.363236 6.525756 6.143771 6.767204 22 C 9.270135 7.443627 7.596302 7.343459 7.881426 23 C 9.271422 7.635726 7.632743 7.538687 7.920487 24 C 8.389180 6.804432 6.612793 6.601531 6.860783 25 C 7.406378 5.607231 5.355512 5.238504 5.550055 26 C 3.204740 2.505951 1.524018 2.531182 3.008094 27 C 3.581215 3.566356 2.536460 3.624467 3.678047 28 C 4.212662 4.696449 3.806788 4.770070 4.688068 29 C 4.522282 5.052050 4.347541 5.121793 5.142008 30 C 4.224755 4.366845 3.843046 4.414748 4.684285 31 C 3.570042 3.090481 2.553974 3.112023 3.646443 32 H 3.131142 4.457894 5.180793 6.613880 7.562436 33 H 1.081539 2.859106 3.531498 4.813193 5.838043 34 H 4.318450 2.635004 1.931291 2.521942 3.087163 35 H 4.885359 2.765289 2.165576 1.093144 2.160361 36 H 8.138210 5.719107 5.870136 4.950113 5.679518 37 H 8.620138 6.508256 6.806808 6.303675 7.044457 38 H 10.108598 8.302754 8.556052 8.275101 8.863072 39 H 8.644002 7.270300 6.963186 7.082454 7.203622 40 H 6.853503 5.127539 4.644041 4.613840 4.771957 41 H 3.884465 3.816378 2.738216 3.875897 3.821546 42 H 5.345790 6.096884 5.430436 6.173879 6.111709 43 H 4.883272 5.043547 4.687996 5.084986 5.401486 44 H 2.742173 1.091383 2.188267 2.814224 4.237460 45 H 3.313246 1.091540 2.178846 2.763497 4.186622 46 H 5.991921 4.195689 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761377 10.327933 6.781751 27 C 4.888407 7.255707 6.591166 10.609836 7.425906 28 C 6.138535 8.540382 7.941089 11.958266 8.807422 29 C 6.574915 8.973692 8.563277 12.979134 9.578882 30 C 5.853508 8.176279 7.947073 12.757363 9.094504 31 C 4.505101 6.810737 6.585070 11.495752 7.753089 32 H 6.788916 8.019776 7.120551 8.983471 7.223178 33 H 5.690463 7.598461 7.197693 11.301036 8.072313 34 H 2.504686 4.260990 3.244879 7.134562 3.842410 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736320 2.724472 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405573 40 H 3.774802 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345013 9.879732 6.994636 42 H 7.640293 10.040523 9.641594 14.004921 10.652594 43 H 6.486263 8.714658 8.629120 13.629437 9.850482 44 H 3.346442 5.072552 4.942844 9.818248 6.063559 45 H 2.568047 3.920116 3.501864 8.053042 4.426046 46 H 2.756480 4.792954 4.176459 8.557168 5.071396 47 H 2.695911 4.495563 4.397025 9.427609 5.582294 48 H 3.437557 5.712119 5.400466 10.232191 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040643 9.090375 9.055532 7.963839 6.747996 27 C 8.745402 9.665198 9.434398 8.229444 7.135676 28 C 10.127242 11.051316 10.803432 9.580457 8.506771 29 C 10.857427 11.880529 11.761687 10.597289 9.443596 30 C 10.304821 11.424992 11.467213 10.398933 9.160056 31 C 8.941149 10.082204 10.179489 9.159744 7.891879 32 H 8.018124 8.471278 8.183261 7.399710 6.885482 33 H 9.083751 10.056184 10.119592 9.224193 8.159509 34 H 5.164904 6.049799 5.881159 4.765440 3.585585 35 H 6.797231 8.069102 8.395335 7.546510 6.170296 36 H 2.925419 4.245399 5.260435 5.277684 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335569 9.140752 8.776175 7.516135 6.523521 42 H 11.936922 12.950533 12.805818 11.622188 10.488547 43 H 11.010289 12.182485 12.310677 11.291790 10.020974 44 H 7.008325 8.169265 8.490656 7.734524 6.499928 45 H 5.359755 6.452231 6.740478 6.028843 4.845825 46 H 6.428543 7.414051 7.283380 6.127369 4.895886 47 H 6.782578 7.935650 8.076648 7.110038 5.797906 48 H 7.827484 8.928383 8.918394 7.807359 6.525335 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476038 6.264513 7.038958 7.092963 33 H 3.034791 3.512279 3.880232 3.869216 3.431276 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741191 4.020845 4.968500 5.019573 4.063755 36 H 7.287582 8.329535 9.607634 10.007332 9.163346 37 H 8.326108 9.169413 10.532893 11.146675 10.470427 38 H 10.063557 10.683271 12.069440 12.867071 12.364921 39 H 8.202692 8.286506 9.589974 10.701470 10.643127 40 H 5.939793 6.211905 7.563695 8.552711 8.362268 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960304 4.027793 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349249 3.698025 4.806165 5.522570 5.295058 47 H 4.008992 4.733384 5.660672 5.994464 5.439581 48 H 2.668672 3.179045 3.942081 4.286194 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928639 4.897656 0.000000 35 H 2.794235 7.125438 4.732068 3.525414 0.000000 36 H 7.802127 8.839838 8.525052 5.301014 5.200430 37 H 9.088651 8.481705 9.249776 5.693083 6.803282 38 H 11.008785 9.237515 10.896746 7.073190 8.938340 39 H 9.476059 7.437557 9.508721 5.044919 8.090183 40 H 7.150033 6.496085 7.571641 2.796116 5.628844 41 H 3.371672 5.128917 4.093393 3.183354 4.515383 42 H 3.388312 7.799577 4.631029 6.936516 6.026703 43 H 2.134222 7.888156 3.953953 6.557564 4.531532 44 H 2.794355 5.163904 2.704169 3.625317 2.586074 45 H 4.097226 4.597395 3.802841 2.518760 3.093422 46 H 4.291466 7.307737 6.166826 2.638707 3.062679 47 H 4.444622 8.538646 6.761852 3.911814 2.516202 48 H 3.115901 7.775870 5.644764 3.736526 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872409 10.181840 7.468404 5.552258 42 H 11.069564 12.229787 13.941317 11.687606 9.578412 43 H 9.649593 11.089923 13.089014 11.590446 9.267719 44 H 5.959309 7.005681 8.971313 8.263989 6.072753 45 H 4.826634 5.466970 7.273215 6.602161 4.538028 46 H 5.805933 6.864299 8.441842 6.355389 4.010025 47 H 5.389045 6.971810 8.869955 7.526409 5.130872 48 H 6.710902 8.106941 9.920522 8.073307 5.681902 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957378 4.500022 0.000000 45 H 4.551775 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486300 6.131788 4.755637 4.373538 47 H 4.898589 6.915770 6.024328 4.920832 4.846717 48 H 3.518231 5.189465 4.628738 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457731310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000019 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2231 1237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2064 701. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000003646 -0.000001700 2 9 -0.000001061 -0.000001577 -0.000000349 3 9 0.000001538 0.000003791 0.000001308 4 8 0.000000503 0.000001045 0.000000454 5 7 -0.000002380 0.000000896 0.000001206 6 7 -0.000002663 0.000001790 0.000001577 7 7 -0.000003633 0.000002917 0.000002483 8 7 0.000000753 -0.000001178 -0.000000737 9 7 0.000001188 0.000001262 0.000000232 10 6 -0.000003140 0.000002533 0.000002318 11 6 -0.000003007 0.000001449 0.000001569 12 6 -0.000001708 -0.000000221 0.000000526 13 6 0.000000143 -0.000000027 0.000000028 14 6 0.000000690 -0.000001295 -0.000000836 15 6 0.000002470 -0.000001019 -0.000001262 16 6 0.000000551 -0.000001964 -0.000000998 17 6 0.000000071 -0.000003375 -0.000001569 18 6 0.000000417 -0.000001863 -0.000001271 19 6 0.000001059 0.000000734 -0.000000001 20 6 0.000000519 -0.000001253 -0.000000740 21 6 -0.000000033 -0.000001940 -0.000000838 22 6 0.000000101 -0.000001295 -0.000000643 23 6 0.000000841 0.000000074 -0.000000275 24 6 0.000001491 0.000000759 -0.000000194 25 6 0.000001399 0.000000042 -0.000000390 26 6 0.000000131 0.000000702 0.000000295 27 6 0.000000829 0.000001961 0.000000604 28 6 0.000001013 0.000002415 0.000000766 29 6 0.000000339 0.000001673 0.000000720 30 6 -0.000000269 0.000000289 0.000000165 31 6 -0.000000360 -0.000000183 0.000000005 32 1 -0.000003483 0.000003614 0.000002826 33 1 -0.000003075 0.000001087 0.000001502 34 1 0.000000606 0.000000711 0.000000112 35 1 0.000000215 -0.000002088 -0.000001091 36 1 -0.000000171 -0.000004208 -0.000001898 37 1 -0.000000656 -0.000002971 -0.000001206 38 1 -0.000000356 -0.000001826 -0.000000758 39 1 0.000002071 0.000001796 0.000000174 40 1 0.000001780 0.000000627 -0.000000268 41 1 0.000001222 0.000002623 0.000000831 42 1 0.000000516 0.000002088 0.000000813 43 1 -0.000000706 -0.000000392 0.000000042 44 1 -0.000002190 -0.000001122 0.000000191 45 1 -0.000001938 -0.000000733 0.000000248 46 1 0.000002877 -0.000000157 -0.000001000 47 1 0.000002933 -0.000001919 -0.000001838 48 1 0.000002579 -0.000000627 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001581 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 0.000000045 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 73 77 96 105 108 110 112 142 DE= 3.09D-11 DEPred=-5.17D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00168 0.00222 0.00325 0.00386 0.00448 Eigenvalues --- 0.00728 0.00898 0.00976 0.01407 0.01628 Eigenvalues --- 0.01712 0.01833 0.01918 0.02045 0.02107 Eigenvalues --- 0.02151 0.02153 0.02183 0.02200 0.02206 Eigenvalues --- 0.02211 0.02218 0.02233 0.02235 0.02255 Eigenvalues --- 0.02265 0.02281 0.02304 0.02344 0.02408 Eigenvalues --- 0.02514 0.02970 0.03425 0.04450 0.04581 Eigenvalues --- 0.04701 0.05014 0.05222 0.05480 0.05541 Eigenvalues --- 0.05663 0.05868 0.06612 0.06875 0.07247 Eigenvalues --- 0.07716 0.08496 0.08860 0.09577 0.12388 Eigenvalues --- 0.14442 0.15240 0.15640 0.15732 0.15909 Eigenvalues --- 0.15947 0.15968 0.15996 0.15996 0.16003 Eigenvalues --- 0.16011 0.16024 0.16120 0.17259 0.17654 Eigenvalues --- 0.18827 0.19587 0.19912 0.21991 0.22119 Eigenvalues --- 0.22653 0.22821 0.22956 0.23722 0.24243 Eigenvalues --- 0.24382 0.24571 0.24627 0.24886 0.24992 Eigenvalues --- 0.25236 0.25612 0.25901 0.26540 0.27590 Eigenvalues --- 0.29055 0.29217 0.30005 0.30486 0.31534 Eigenvalues --- 0.33136 0.33827 0.34350 0.34411 0.34576 Eigenvalues --- 0.34651 0.34826 0.34930 0.35250 0.35421 Eigenvalues --- 0.35469 0.35506 0.35520 0.35572 0.35644 Eigenvalues --- 0.35694 0.35980 0.36119 0.36333 0.36519 Eigenvalues --- 0.38547 0.39994 0.40462 0.42514 0.42706 Eigenvalues --- 0.43321 0.43765 0.45169 0.45837 0.46216 Eigenvalues --- 0.46688 0.47024 0.47166 0.47281 0.47989 Eigenvalues --- 0.48173 0.49322 0.49784 0.50780 0.52888 Eigenvalues --- 0.53494 0.54078 0.55899 0.57686 0.60491 Eigenvalues --- 0.64772 0.68314 1.29359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.68608058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68221416D-03 Quartic linear search produced a step of -0.76255. Iteration 1 RMS(Cart)= 0.00005066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 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0.00401 D101 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.945505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962846 7.941742 6.658614 2 9 0 -2.021707 10.798199 2.891770 3 9 0 2.340171 9.548773 -0.065735 4 8 0 1.107794 8.410834 4.429569 5 7 0 1.137098 11.162281 5.060784 6 7 0 2.176222 10.890461 5.875295 7 7 0 2.718717 12.534321 4.423062 8 7 0 -0.480990 7.355496 6.489417 9 7 0 3.709303 4.232252 12.047998 10 6 0 3.097544 11.737467 5.457421 11 6 0 1.479952 12.138139 4.199626 12 6 0 -0.086332 10.389876 5.134533 13 6 0 -0.045576 9.171316 4.177169 14 6 0 -1.328638 8.303222 4.362001 15 6 0 -1.298275 7.074191 3.443609 16 6 0 -1.460444 7.856832 5.794846 17 6 0 -2.194771 7.253722 8.031982 18 6 0 -0.875192 7.013587 7.768242 19 6 0 2.936673 4.705208 11.327118 20 6 0 0.108125 6.427767 8.697545 21 6 0 -0.141835 6.380018 10.075023 22 6 0 0.780164 5.813343 10.940736 23 6 0 1.975518 5.291932 10.432126 24 6 0 2.241531 5.342615 9.059754 25 6 0 1.310122 5.908363 8.201729 26 6 0 0.055299 9.666603 2.739412 27 6 0 1.169657 9.361782 1.958935 28 6 0 1.256993 9.855270 0.666163 29 6 0 0.273914 10.652377 0.102184 30 6 0 -0.842616 10.962882 0.872018 31 6 0 -0.929586 10.468166 2.162351 32 1 0 4.073992 11.786758 5.917630 33 1 0 0.802400 12.521203 3.448685 34 1 0 0.991287 7.991020 5.300425 35 1 0 -2.195752 8.921193 4.114636 36 1 0 -2.751460 7.047932 8.934031 37 1 0 -1.055064 6.804032 10.478681 38 1 0 0.586023 5.779415 12.006714 39 1 0 3.170465 4.937982 8.674123 40 1 0 1.505491 5.945600 7.136325 41 1 0 1.963389 8.748371 2.365261 42 1 0 0.385677 11.017520 -0.911563 43 1 0 -1.644756 11.582256 0.488361 44 1 0 -0.932495 11.037360 4.898120 45 1 0 -0.174737 10.048389 6.167505 46 1 0 -0.407940 6.477751 3.652761 47 1 0 -2.183968 6.456633 3.607627 48 1 0 -1.277901 7.380558 2.395340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820187 0.000000 3 F 8.713289 5.416076 0.000000 4 O 4.664632 4.225886 4.798064 0.000000 5 N 5.452933 3.849056 5.507448 2.823074 0.000000 6 N 5.976500 5.150975 6.092851 3.062713 1.347996 7 N 7.640002 5.275471 5.404265 4.426992 2.188767 8 N 2.555762 5.212397 7.465884 2.807303 4.376164 9 N 9.344696 12.640912 13.299716 9.070218 10.171662 10 C 7.251119 5.802717 5.989093 4.010246 2.081228 11 C 6.587475 3.970836 5.063407 3.752889 1.345897 12 C 4.073146 2.990383 5.799841 2.416509 1.448734 13 C 4.022423 2.864279 4.882263 1.404386 2.478595 14 C 2.841784 2.977723 5.883570 2.439742 3.839579 15 C 3.722862 3.833552 5.628263 2.923679 5.025811 16 C 1.735084 4.170672 7.187054 2.960868 4.267559 17 C 1.717396 6.246203 9.560647 5.022273 5.933482 18 C 2.539891 6.278357 8.839509 4.126896 5.347084 19 C 8.189897 11.526716 12.394072 8.040687 9.176013 20 C 3.984999 7.572574 9.566492 4.811186 6.058089 21 C 4.697758 8.640218 10.910377 6.128371 7.046155 22 C 6.072624 9.873455 11.727295 7.017805 7.956907 23 C 6.756354 10.156463 11.333964 6.819911 8.000954 24 C 6.293367 9.272682 10.048684 5.669034 7.147031 25 C 4.977357 7.950299 9.092005 4.531280 6.123653 26 C 5.238749 2.370164 3.619858 2.354003 2.965824 27 C 6.417249 3.621917 2.346136 2.648049 3.586687 28 C 7.574833 4.073366 1.342717 4.033842 4.586430 29 C 7.798136 3.615651 2.348522 4.944303 5.058932 30 C 6.863480 2.344520 3.606829 4.793038 4.637325 31 C 5.543766 1.354142 4.062138 3.677473 3.626829 32 H 8.052968 6.876818 6.619318 4.733869 3.122419 33 H 6.741824 3.354769 4.852960 4.236807 2.134843 34 H 4.181180 4.770745 5.748196 0.973760 3.183643 35 H 2.831887 2.246964 6.200319 3.357538 4.126204 36 H 2.453793 7.148843 10.638359 6.086174 6.859358 37 H 4.418929 8.628383 11.412534 6.622048 7.290646 38 H 6.772909 10.727099 12.768285 8.038018 8.804821 39 H 7.120558 9.733262 9.916344 5.859313 7.478816 40 H 4.917197 7.348815 8.096246 3.682671 5.626485 41 H 6.584172 4.512205 2.586957 2.259943 3.711543 42 H 8.830662 4.506544 2.587024 5.986982 6.021172 43 H 7.284416 2.556014 4.507962 5.759128 5.368625 44 H 4.099331 2.295435 6.129117 3.358713 2.079731 45 H 3.528838 3.834573 6.740004 2.710514 2.046094 46 H 4.207845 4.674358 5.550721 2.576372 5.129765 47 H 3.481482 4.403177 6.597177 3.915378 5.940056 48 H 4.618384 3.532699 4.883491 3.300166 5.219027 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464740 6.428699 0.000000 9 N 9.207842 11.315708 7.629615 0.000000 10 C 1.319421 1.359553 5.750878 10.006908 0.000000 11 C 2.202126 1.319630 5.653504 11.360898 2.087867 12 C 2.432790 3.601824 3.346480 10.005957 3.472366 13 C 3.282603 4.360227 2.972083 10.022147 4.254807 14 C 4.611714 5.855510 2.478425 10.051278 5.708333 15 C 5.705186 6.848983 3.166075 10.353162 6.717500 16 C 4.736530 6.420753 1.301190 8.886269 5.995701 17 C 6.081345 8.065444 2.308010 7.753434 7.398712 18 C 5.284367 7.388160 1.381191 6.860738 6.590718 19 C 8.279977 10.440714 6.489052 1.157718 9.161435 20 C 5.670781 7.897873 2.466489 5.386493 6.901300 21 C 6.584467 8.831923 3.731374 4.830817 7.779337 22 C 7.306490 9.560837 4.876780 3.507953 8.398347 23 C 7.221393 9.439989 5.083078 2.596146 8.218976 24 C 6.397159 8.570137 4.250935 3.509539 7.389432 25 C 5.566303 7.756661 2.869545 4.833136 6.686147 26 C 3.978682 4.260549 4.437495 11.381287 4.575075 27 C 4.322951 4.305405 5.222556 11.599615 4.647583 28 C 5.389959 4.840273 6.571129 12.929746 5.466850 29 C 6.083113 5.309308 7.227451 13.990081 6.150517 30 C 5.843921 5.269006 6.685745 13.817521 6.095142 31 C 4.859046 4.763394 5.349155 12.575052 5.355967 32 H 2.099207 2.151594 6.380508 9.735757 1.080589 33 H 3.230348 2.149850 6.130063 12.292477 3.149119 34 H 3.184541 4.939166 1.996295 8.188143 4.300794 35 H 5.108042 6.107522 3.321355 10.945048 6.144384 36 H 6.957223 8.965051 3.350487 7.704953 8.263740 37 H 6.952070 9.151402 4.067911 5.637020 8.172882 38 H 8.139154 10.377327 5.836361 3.485727 9.203226 39 H 6.652365 8.716648 4.893918 3.488759 7.522332 40 H 5.147011 7.228067 2.520398 5.649503 6.236912 41 H 4.117545 4.374754 4.992370 10.825846 4.447746 42 H 7.020230 6.016808 8.302773 15.001219 6.959634 43 H 6.640595 5.952159 7.431858 14.707607 6.870593 44 H 3.261989 3.974659 4.036360 10.907637 4.128460 45 H 2.514256 4.194641 2.729302 9.137473 3.750337 46 H 5.575802 6.859402 2.970251 9.616338 6.573419 47 H 6.619094 7.851085 3.465948 10.531779 7.694369 48 H 6.029965 6.829779 4.170991 11.311845 6.892279 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756167 2.548382 1.560127 0.000000 15 C 5.825261 3.914306 2.550548 1.534563 0.000000 16 C 5.433253 2.956435 2.519245 1.506546 2.483373 17 C 7.214435 4.761952 4.812046 3.914128 4.678579 18 C 6.674036 4.354084 4.270815 3.670320 4.345701 19 C 10.400560 8.933204 8.942131 8.924766 9.257244 20 C 7.397400 5.332089 5.290036 4.937465 5.477195 21 C 8.384893 6.363213 6.525741 6.143764 6.767191 22 C 9.270130 7.443619 7.596293 7.343452 7.881405 23 C 9.271472 7.635755 7.632754 7.538682 7.920450 24 C 8.389279 6.804495 6.612825 6.601529 6.860733 25 C 7.406469 5.607294 5.355546 5.238503 5.550008 26 C 3.204739 2.505951 1.524018 2.531182 3.008098 27 C 3.581220 3.566358 2.536461 3.624466 3.678046 28 C 4.212667 4.696451 3.806789 4.770068 4.688070 29 C 4.522283 5.052050 4.347541 5.121791 5.142015 30 C 4.224751 4.366845 3.843046 4.414747 4.684296 31 C 3.570037 3.090480 2.553974 3.112023 3.646454 32 H 3.131142 4.457894 5.180790 6.613880 7.562428 33 H 1.081539 2.859105 3.531500 4.813193 5.838048 34 H 4.318465 2.635012 1.931292 2.521936 3.087140 35 H 4.885362 2.765298 2.165578 1.093144 2.160361 36 H 8.138159 5.719063 5.870119 4.950114 5.679539 37 H 8.620066 6.508198 6.806773 6.303665 7.044457 38 H 10.108566 8.302728 8.556032 8.275093 8.863057 39 H 8.644143 7.270390 6.963234 7.082454 7.203561 40 H 6.853640 5.127637 4.644099 4.613842 4.771894 41 H 3.884472 3.816380 2.738217 3.875896 3.821540 42 H 5.345790 6.096885 5.430437 6.173877 6.111715 43 H 4.883266 5.043547 4.687996 5.084985 5.401499 44 H 2.742172 1.091383 2.188267 2.814225 4.237464 45 H 3.313246 1.091540 2.178847 2.763501 4.186621 46 H 5.991927 4.195689 2.767961 2.164036 1.091870 47 H 6.786330 4.711890 3.502370 2.170382 1.092123 48 H 5.787553 4.240166 2.810757 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228776 0.000000 21 C 4.715890 3.025213 2.502091 3.721552 1.400788 22 C 5.972968 4.402928 3.774322 2.455155 2.420962 23 C 6.315767 5.196212 4.264612 1.438428 2.790349 24 C 5.539452 4.938564 3.764852 2.455697 2.420779 25 C 4.155196 3.758068 2.486971 3.723078 1.400146 26 C 3.861143 6.236675 5.761375 10.327946 6.781755 27 C 4.888406 7.255701 6.591166 10.609848 7.425911 28 C 6.138534 8.540376 7.941089 11.958279 8.807427 29 C 6.574912 8.973682 8.563275 12.979147 9.578885 30 C 5.853503 8.176263 7.947069 12.757376 9.094507 31 C 4.505096 6.810721 6.585066 11.495765 7.753091 32 H 6.788915 8.019743 7.120558 8.983563 7.223213 33 H 5.690456 7.598421 7.197689 11.301089 8.072330 34 H 2.504683 4.260983 3.244878 7.134572 3.842415 35 H 2.120530 4.257471 4.328011 9.804908 5.703339 36 H 3.489344 1.079789 2.209214 6.600764 2.935602 37 H 4.817783 2.736328 2.724472 4.588994 2.160331 38 H 6.862288 5.069999 4.650051 2.672326 3.405782 39 H 6.185081 5.878839 4.636388 2.673430 3.405573 40 H 3.774804 4.025584 2.684691 4.598870 2.150006 41 H 4.927425 7.185819 6.345015 9.879743 6.994642 42 H 7.640290 10.040512 9.641591 14.004934 10.652597 43 H 6.486257 8.714639 8.629115 13.629451 9.850484 44 H 3.346432 5.072509 4.942837 9.818280 6.063569 45 H 2.568041 3.920073 3.501859 8.053078 4.426061 46 H 2.756475 4.792961 4.176437 8.557108 5.071357 47 H 2.695917 4.495596 4.397022 9.427566 5.582274 48 H 3.437557 5.712134 5.400455 10.232145 6.522781 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040628 9.090366 9.055542 7.963869 6.748027 27 C 8.745388 9.665188 9.434408 8.229475 7.135707 28 C 10.127228 11.051307 10.803442 9.580488 8.506801 29 C 10.857413 11.880519 11.761697 10.597318 9.443624 30 C 10.304806 11.424983 11.467224 10.398961 9.160083 31 C 8.941134 10.082195 10.179499 9.159772 7.891907 32 H 8.018101 8.471279 8.183338 7.399854 6.885609 33 H 9.083726 10.056177 10.119635 9.224279 8.159588 34 H 5.164889 6.049789 5.881168 4.765471 3.585622 35 H 6.797231 8.069104 8.395338 7.546515 6.170302 36 H 2.925425 4.245403 5.260432 5.277677 4.281510 37 H 1.084764 2.136122 3.387187 3.875130 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335556 9.140742 8.776185 7.516168 6.523555 42 H 11.936907 12.950523 12.805828 11.622216 10.488574 43 H 11.010273 12.182476 12.310687 11.291816 10.020998 44 H 7.008302 8.169257 8.490683 7.734582 6.499983 45 H 5.359732 6.452223 6.740510 6.028911 4.845894 46 H 6.428515 7.414014 7.283325 6.127300 4.895820 47 H 6.782579 7.935640 8.076610 7.109977 5.797848 48 H 7.827468 8.928358 8.918353 7.807306 6.525288 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544910 5.476033 6.264506 7.038950 7.092955 33 H 3.034794 3.512289 3.880243 3.869221 3.431275 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741187 4.020839 4.968492 5.019564 4.063748 36 H 7.287567 8.329527 9.607626 10.007318 9.163327 37 H 8.326074 9.169381 10.532862 11.146642 10.470394 38 H 10.063538 10.683251 12.069420 12.867051 12.364902 39 H 8.202738 8.286554 9.590022 10.701516 10.643170 40 H 5.939845 6.211960 7.563747 8.552758 8.362312 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983141 4.909241 4.960305 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349265 3.698040 4.806184 5.522593 5.295081 47 H 4.008992 4.733379 5.660667 5.994463 5.439583 48 H 2.668671 3.179031 3.942073 4.286198 3.917018 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928655 4.897670 0.000000 35 H 2.794230 7.125443 4.732069 3.525412 0.000000 36 H 7.802107 8.839793 8.525000 5.301005 5.200431 37 H 9.088618 8.481625 9.249706 5.693051 6.803280 38 H 11.008766 9.237480 10.896715 7.073171 8.938341 39 H 9.476103 7.437764 9.508847 5.044967 8.090189 40 H 7.150078 6.496270 7.571762 2.796190 5.628850 41 H 3.371672 5.128914 4.093405 3.183355 4.515377 42 H 3.388311 7.799569 4.631034 6.936517 6.026694 43 H 2.134222 7.888147 3.953948 6.557564 4.531525 44 H 2.794354 5.163904 2.704165 3.625323 2.586084 45 H 4.097226 4.597397 3.802840 2.518770 3.093435 46 H 4.291486 7.307729 6.166838 2.638677 3.062679 47 H 4.444625 8.538642 6.761853 3.911796 2.516197 48 H 3.115916 7.775853 5.644769 3.736496 2.484348 36 37 38 39 40 36 H 0.000000 37 H 2.307205 0.000000 38 H 4.710554 2.465338 0.000000 39 H 6.291950 4.959200 4.300408 0.000000 40 H 4.750634 4.297056 4.959206 2.480374 0.000000 41 H 8.262568 8.872378 10.181819 7.468456 5.552319 42 H 11.069551 12.229754 13.941297 11.687651 9.578458 43 H 9.649570 11.089890 13.088995 11.590488 9.267759 44 H 5.959257 7.005623 8.971287 8.264072 6.072837 45 H 4.826583 5.466907 7.273188 6.602254 4.538133 46 H 5.805945 6.864285 8.441810 6.355308 4.009940 47 H 5.389087 6.971836 8.869957 7.526329 5.130787 48 H 6.710924 8.106938 9.920503 8.073243 5.681841 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957380 4.500022 0.000000 45 H 4.551778 7.167041 6.063528 1.778651 0.000000 46 H 3.526553 6.486323 6.131811 4.755640 4.373531 47 H 4.898582 6.915768 6.024332 4.920834 4.846719 48 H 3.518207 5.189469 4.628759 4.444706 4.750107 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363033 0.0722630 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456542954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000061 0.000029 -0.000027 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000021 0.000023 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 570. 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 3.55D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1313. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000023 -0.000003825 -0.000001820 2 9 -0.000001034 -0.000001548 -0.000000417 3 9 0.000001612 0.000003771 0.000001252 4 8 0.000000617 0.000001058 0.000000279 5 7 -0.000002408 0.000001047 0.000001159 6 7 -0.000002525 0.000001628 0.000001769 7 7 -0.000003631 0.000002638 0.000002400 8 7 0.000000613 -0.000001013 -0.000000876 9 7 0.000001137 0.000001315 0.000000197 10 6 -0.000003269 0.000002846 0.000002270 11 6 -0.000002902 0.000001606 0.000001685 12 6 -0.000001809 -0.000000409 0.000000353 13 6 -0.000000120 -0.000000022 -0.000000113 14 6 0.000000733 -0.000001300 -0.000000794 15 6 0.000002301 -0.000000996 -0.000001258 16 6 0.000000581 -0.000001898 -0.000001115 17 6 0.000000056 -0.000003302 -0.000001635 18 6 0.000000426 -0.000002011 -0.000000871 19 6 0.000001198 0.000000615 0.000000108 20 6 0.000000620 -0.000001248 -0.000000796 21 6 -0.000000064 -0.000002079 -0.000000936 22 6 0.000000101 -0.000001284 -0.000000669 23 6 0.000000800 0.000000111 -0.000000352 24 6 0.000001511 0.000000735 -0.000000090 25 6 0.000001309 0.000000242 -0.000000335 26 6 0.000000154 0.000000570 0.000000253 27 6 0.000000801 0.000001963 0.000000678 28 6 0.000000915 0.000002448 0.000000933 29 6 0.000000435 0.000001645 0.000000606 30 6 -0.000000304 0.000000299 0.000000257 31 6 -0.000000402 -0.000000187 0.000000092 32 1 -0.000003495 0.000003584 0.000002805 33 1 -0.000003053 0.000001096 0.000001536 34 1 0.000000663 0.000000707 0.000000220 35 1 0.000000321 -0.000001994 -0.000001000 36 1 -0.000000173 -0.000004171 -0.000001912 37 1 -0.000000664 -0.000003010 -0.000001200 38 1 -0.000000344 -0.000001856 -0.000000748 39 1 0.000002076 0.000001821 0.000000195 40 1 0.000001805 0.000000636 -0.000000295 41 1 0.000001244 0.000002622 0.000000829 42 1 0.000000503 0.000002094 0.000000816 43 1 -0.000000706 -0.000000388 0.000000031 44 1 -0.000002252 -0.000001047 0.000000217 45 1 -0.000001823 -0.000000760 0.000000275 46 1 0.000002906 -0.000000160 -0.000001021 47 1 0.000002950 -0.000001938 -0.000001838 48 1 0.000002567 -0.000000646 -0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004171 RMS 0.000001584 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 0.000000044 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 73 77 96 105 108 110 112 143 DE= 8.64D-12 DEPred=-3.95D-12 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00179 0.00227 0.00356 0.00410 0.00461 Eigenvalues --- 0.00731 0.00903 0.00981 0.01414 0.01629 Eigenvalues --- 0.01709 0.01833 0.01918 0.02045 0.02106 Eigenvalues --- 0.02151 0.02154 0.02184 0.02199 0.02206 Eigenvalues --- 0.02210 0.02218 0.02233 0.02236 0.02255 Eigenvalues --- 0.02266 0.02282 0.02304 0.02350 0.02411 Eigenvalues --- 0.02515 0.02968 0.03444 0.04481 0.04588 Eigenvalues --- 0.04724 0.05054 0.05224 0.05483 0.05544 Eigenvalues --- 0.05664 0.05866 0.06632 0.06886 0.07250 Eigenvalues --- 0.07693 0.08486 0.08845 0.09575 0.12390 Eigenvalues --- 0.14467 0.15244 0.15655 0.15754 0.15908 Eigenvalues --- 0.15947 0.15971 0.15996 0.15997 0.16002 Eigenvalues --- 0.16012 0.16023 0.16132 0.17212 0.17642 Eigenvalues --- 0.18839 0.19644 0.19921 0.21988 0.22136 Eigenvalues --- 0.22779 0.22827 0.22962 0.23746 0.24262 Eigenvalues --- 0.24350 0.24582 0.24633 0.24898 0.24995 Eigenvalues --- 0.25226 0.25604 0.25903 0.26553 0.27713 Eigenvalues --- 0.28879 0.29272 0.29973 0.30491 0.31579 Eigenvalues --- 0.33145 0.33836 0.34340 0.34467 0.34585 Eigenvalues --- 0.34647 0.34841 0.34920 0.35255 0.35423 Eigenvalues --- 0.35475 0.35507 0.35522 0.35572 0.35660 Eigenvalues --- 0.35685 0.35974 0.36142 0.36320 0.36542 Eigenvalues --- 0.38525 0.39790 0.40638 0.42548 0.42774 Eigenvalues --- 0.43479 0.43725 0.45172 0.45839 0.46249 Eigenvalues --- 0.46616 0.47006 0.47253 0.47372 0.47995 Eigenvalues --- 0.48203 0.49304 0.49842 0.50963 0.52844 Eigenvalues --- 0.53470 0.54161 0.55920 0.58431 0.60496 Eigenvalues --- 0.64942 0.68353 1.29448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.44688825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78965272D-03 Quartic linear search produced a step of -0.49571. Iteration 1 RMS(Cart)= 0.00002529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 -0.00000 0.00000 3.27883 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 0.00000 0.00000 -0.00000 0.00000 2.06242 R20 2.06271 0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 -0.00000 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 -0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A29 1.88704 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88949 -0.00000 -0.00000 0.00000 -0.00000 1.88948 A33 1.91664 0.00000 -0.00000 0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98768 -0.00000 -0.00000 0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24643 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 -0.00000 0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 0.00000 -0.00000 2.09274 A57 2.09032 -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 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.087937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962857 7.941717 6.658607 2 9 0 -2.021701 10.798210 2.891776 3 9 0 2.340164 9.548763 -0.065738 4 8 0 1.107787 8.410820 4.429563 5 7 0 1.137112 11.162267 5.060783 6 7 0 2.176236 10.890441 5.875292 7 7 0 2.718735 12.534302 4.423061 8 7 0 -0.480993 7.355503 6.489419 9 7 0 3.709315 4.232287 12.048005 10 6 0 3.097560 11.737444 5.457418 11 6 0 1.479968 12.138126 4.199627 12 6 0 -0.086323 10.389869 5.134534 13 6 0 -0.045578 9.171311 4.177168 14 6 0 -1.328645 8.303227 4.362002 15 6 0 -1.298299 7.074200 3.443605 16 6 0 -1.460449 7.856831 5.794846 17 6 0 -2.194780 7.253700 8.031976 18 6 0 -0.875196 7.013582 7.768240 19 6 0 2.936683 4.705236 11.327123 20 6 0 0.108124 6.427770 8.697545 21 6 0 -0.141853 6.379989 10.075019 22 6 0 0.780149 5.813322 10.940733 23 6 0 1.975524 5.291951 10.432129 24 6 0 2.241554 5.342667 9.059762 25 6 0 1.310141 5.908407 8.201736 26 6 0 0.055297 9.666600 2.739412 27 6 0 1.169652 9.361775 1.958932 28 6 0 1.256989 9.855265 0.666162 29 6 0 0.273914 10.652381 0.102187 30 6 0 -0.842612 10.962891 0.872023 31 6 0 -0.929583 10.468172 2.162355 32 1 0 4.074009 11.786730 5.917626 33 1 0 0.802416 12.521194 3.448688 34 1 0 0.991282 7.991012 5.300422 35 1 0 -2.195755 8.921207 4.114645 36 1 0 -2.751471 7.047901 8.934020 37 1 0 -1.055098 6.803969 10.478674 38 1 0 0.585995 5.779368 12.006708 39 1 0 3.170503 4.938066 8.674135 40 1 0 1.505524 5.945670 7.136335 41 1 0 1.963381 8.748358 2.365256 42 1 0 0.385678 11.017525 -0.911560 43 1 0 -1.644749 11.582270 0.488369 44 1 0 -0.932482 11.037359 4.898125 45 1 0 -0.174727 10.048380 6.167506 46 1 0 -0.407969 6.477751 3.652748 47 1 0 -2.183997 6.456649 3.607626 48 1 0 -1.277930 7.380572 2.395336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820201 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664637 4.225886 4.798063 0.000000 5 N 5.452956 3.849055 5.507445 2.823076 0.000000 6 N 5.976524 5.150976 6.092850 3.062717 1.347996 7 N 7.640025 5.275470 5.404265 4.426996 2.188767 8 N 2.555762 5.212393 7.465883 2.807298 4.376153 9 N 9.344697 12.640903 13.299710 9.070212 10.171634 10 C 7.251142 5.802716 5.989092 4.010251 2.081227 11 C 6.587497 3.970835 5.063406 3.752892 1.345897 12 C 4.073168 2.990383 5.799839 2.416510 1.448734 13 C 4.022432 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977722 5.883571 2.439742 3.839578 15 C 3.722846 3.833546 5.628265 2.923682 5.025812 16 C 1.735085 4.170674 7.187054 2.960868 4.267561 17 C 1.717396 6.246211 9.560649 5.022275 5.933497 18 C 2.539891 6.278358 8.839508 4.126895 5.347083 19 C 8.189897 11.526708 12.394067 8.040681 9.175987 20 C 3.985000 7.572572 9.566490 4.811183 6.058078 21 C 4.697757 8.640224 10.910385 6.128381 7.046169 22 C 6.072624 9.873458 11.727301 7.017812 7.956912 23 C 6.756355 10.156457 11.333960 6.819906 8.000931 24 C 6.293369 9.272666 10.048668 5.669015 7.146983 25 C 4.977359 7.950284 9.091990 4.531259 6.123608 26 C 5.238757 2.370164 3.619858 2.354003 2.965823 27 C 6.417253 3.621917 2.346136 2.648048 3.586685 28 C 7.574838 4.073366 1.342717 4.033841 4.586428 29 C 7.798143 3.615651 2.348522 4.944302 5.058930 30 C 6.863490 2.344520 3.606829 4.793038 4.637324 31 C 5.543777 1.354142 4.062138 3.677473 3.626828 32 H 8.052991 6.876818 6.619317 4.733875 3.122419 33 H 6.741845 3.354767 4.852959 4.236808 2.134843 34 H 4.181185 4.770745 5.748196 0.973760 3.183639 35 H 2.831888 2.246963 6.200323 3.357538 4.126201 36 H 2.453792 7.148853 10.638361 6.086178 6.859377 37 H 4.418927 8.628400 11.412551 6.622068 7.290685 38 H 6.772908 10.727108 12.768297 8.038031 8.804840 39 H 7.120560 9.733239 9.916319 5.859284 7.478748 40 H 4.917200 7.348792 8.096219 3.682632 5.626414 41 H 6.584175 4.512205 2.586957 2.259942 3.711542 42 H 8.830669 4.506544 2.587024 5.986981 6.021170 43 H 7.284427 2.556015 4.507962 5.759128 5.368624 44 H 4.099356 2.295436 6.129117 3.358713 2.079730 45 H 3.528864 3.834575 6.740002 2.710514 2.046093 46 H 4.207831 4.674353 5.550720 2.576376 5.129769 47 H 3.481456 4.403173 6.597182 3.915380 5.940056 48 H 4.618370 3.532690 4.883498 3.300172 5.219028 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464729 6.428690 0.000000 9 N 9.207809 11.315674 7.629616 0.000000 10 C 1.319421 1.359553 5.750868 10.006872 0.000000 11 C 2.202126 1.319630 5.653494 11.360868 2.087867 12 C 2.432790 3.601824 3.346469 10.005937 3.472366 13 C 3.282605 4.360229 2.972078 10.022139 4.254809 14 C 4.611715 5.855511 2.478426 10.051281 5.708334 15 C 5.705190 6.848986 3.166087 10.353182 6.717505 16 C 4.736533 6.420756 1.301190 8.886269 5.995704 17 C 6.081361 8.065460 2.308009 7.753435 7.398728 18 C 5.284367 7.388160 1.381191 6.860739 6.590719 19 C 8.279947 10.440683 6.489053 1.157718 9.161402 20 C 5.670770 7.897862 2.466489 5.386493 6.901289 21 C 6.584484 8.831940 3.731376 4.830817 7.779356 22 C 7.306497 9.560844 4.876782 3.507953 8.398355 23 C 7.221367 9.439963 5.083079 2.596146 8.218948 24 C 6.397102 8.570082 4.250933 3.509539 7.389371 25 C 5.566249 7.756610 2.869543 4.833136 6.686092 26 C 3.978683 4.260550 4.437492 11.381280 4.575076 27 C 4.322951 4.305405 5.222554 11.599609 4.647584 28 C 5.389958 4.840272 6.571128 12.929739 5.466849 29 C 6.083112 5.309306 7.227449 13.990074 6.150516 30 C 5.843919 5.269003 6.685743 13.817513 6.095141 31 C 4.859046 4.763392 5.349152 12.575044 5.355966 32 H 2.099207 2.151594 6.380499 9.735717 1.080589 33 H 3.230348 2.149850 6.130053 12.292449 3.149119 34 H 3.184538 4.939164 1.996291 8.188137 4.300793 35 H 5.108040 6.107519 3.321353 10.945046 6.144382 36 H 6.957243 8.965071 3.350487 7.704955 8.263762 37 H 6.952115 9.151446 4.067916 5.637019 8.172929 38 H 8.139177 10.377351 5.836364 3.485726 9.203252 39 H 6.652283 8.716566 4.893916 3.488759 7.522243 40 H 5.146926 7.227988 2.520393 5.649503 6.236826 41 H 4.117546 4.374756 4.992367 10.825840 4.447748 42 H 7.020229 6.016806 8.302771 15.001212 6.959631 43 H 6.640594 5.952156 7.431856 14.707598 6.870591 44 H 3.261989 3.974658 4.036350 10.907615 4.128459 45 H 2.514256 4.194641 2.729288 9.137450 3.750337 46 H 5.575809 6.859407 2.970267 9.616365 6.573427 47 H 6.619098 7.851087 3.465962 10.531805 7.694373 48 H 6.029970 6.829783 4.171001 11.311867 6.892286 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756166 2.548381 1.560127 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956436 2.519246 1.506546 2.483372 17 C 7.214449 4.761965 4.812052 3.914128 4.678573 18 C 6.674035 4.354083 4.270815 3.670321 4.345706 19 C 10.400533 8.933185 8.942124 8.924768 9.257264 20 C 7.397390 5.332080 5.290033 4.937466 5.477206 21 C 8.384908 6.363223 6.525749 6.143767 6.767197 22 C 9.270135 7.443622 7.596297 7.343456 7.881415 23 C 9.271449 7.635738 7.632747 7.538684 7.920467 24 C 8.389230 6.804460 6.612807 6.601529 6.860757 25 C 7.406424 5.607258 5.355526 5.238503 5.550031 26 C 3.204739 2.505950 1.524018 2.531182 3.008098 27 C 3.581219 3.566357 2.536460 3.624467 3.678048 28 C 4.212665 4.696450 3.806789 4.770070 4.688071 29 C 4.522280 5.052050 4.347541 5.121792 5.142014 30 C 4.224749 4.366844 3.843046 4.414747 4.684293 31 C 3.570036 3.090480 2.553974 3.112023 3.646450 32 H 3.131142 4.457894 5.180792 6.613882 7.562435 33 H 1.081539 2.859105 3.531500 4.813191 5.838046 34 H 4.318463 2.635009 1.931291 2.521938 3.087150 35 H 4.885358 2.765293 2.165577 1.093144 2.160361 36 H 8.138178 5.719079 5.870125 4.950114 5.679530 37 H 8.620105 6.508228 6.806792 6.303671 7.044456 38 H 10.108586 8.302741 8.556042 8.275098 8.863064 39 H 8.644073 7.270340 6.963207 7.082453 7.203590 40 H 6.853570 5.127582 4.644066 4.613840 4.771924 41 H 3.884473 3.816379 2.738217 3.875897 3.821544 42 H 5.345788 6.096884 5.430436 6.173878 6.111714 43 H 4.883264 5.043547 4.687996 5.084986 5.401495 44 H 2.742171 1.091383 2.188267 2.814222 4.237461 45 H 3.313245 1.091540 2.178847 2.763500 4.186622 46 H 5.991929 4.195690 2.767961 2.164036 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240165 2.810758 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196213 4.264613 1.438428 2.790349 24 C 5.539452 4.938567 3.764853 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861143 6.236679 5.761375 10.327939 6.781752 27 C 4.888407 7.255704 6.591166 10.609842 7.425909 28 C 6.138535 8.540378 7.941089 11.958273 8.807424 29 C 6.574913 8.973686 8.563276 12.979140 9.578883 30 C 5.853504 8.176269 7.947070 12.757368 9.094504 31 C 4.505098 6.810727 6.585066 11.495757 7.753089 32 H 6.788918 8.019760 7.120558 8.983526 7.223202 33 H 5.690457 7.598434 7.197688 11.301064 8.072320 34 H 2.504684 4.260986 3.244878 7.134566 3.842412 35 H 2.120529 4.257471 4.328009 9.804906 5.703337 36 H 3.489344 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736323 2.724473 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405573 40 H 3.774802 4.025589 2.684692 4.598870 2.150006 41 H 4.927425 7.185820 6.345014 9.879738 6.994640 42 H 7.640291 10.040516 9.641592 14.004928 10.652595 43 H 6.486259 8.714646 8.629116 13.629443 9.850482 44 H 3.346433 5.072523 4.942835 9.818261 6.063560 45 H 2.568043 3.920089 3.501858 8.053056 4.426050 46 H 2.756476 4.792956 4.176445 8.557134 5.071373 47 H 2.695916 4.495584 4.397027 9.427590 5.582287 48 H 3.437557 5.712128 5.400460 10.232165 6.522791 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090371 9.055536 7.963853 6.748010 27 C 8.745396 9.665194 9.434403 8.229458 7.135690 28 C 10.127235 11.051312 10.803437 9.580472 8.506785 29 C 10.857420 11.880524 11.761692 10.597303 9.443609 30 C 10.304814 11.424988 11.467218 10.398946 9.160068 31 C 8.941141 10.082199 10.179493 9.159756 7.891891 32 H 8.018121 8.471289 8.183308 7.399788 6.885551 33 H 9.083739 10.056182 10.119614 9.224236 8.159547 34 H 5.164897 6.049795 5.881163 4.765453 3.585601 35 H 6.797232 8.069104 8.395336 7.546512 6.170298 36 H 2.925421 4.245400 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335564 9.140748 8.776180 7.516151 6.523538 42 H 11.936915 12.950529 12.805823 11.622201 10.488559 43 H 11.010281 12.182480 12.310681 11.291801 10.020984 44 H 7.008311 8.169258 8.490666 7.734548 6.499950 45 H 5.359742 6.452225 6.740490 6.028872 4.845854 46 H 6.428525 7.414029 7.283349 6.127331 4.895850 47 H 6.782580 7.935647 8.076632 7.110010 5.797880 48 H 7.827475 8.928369 8.918371 7.807330 6.525309 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544911 5.476034 6.264506 7.038949 7.092953 33 H 3.034793 3.512288 3.880241 3.869218 3.431272 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741189 4.020842 4.968495 5.019567 4.063751 36 H 7.287572 8.329530 9.607629 10.007323 9.163334 37 H 8.326092 9.169399 10.532879 11.146660 10.470411 38 H 10.063548 10.683262 12.069431 12.867062 12.364912 39 H 8.202712 8.286528 9.589996 10.701492 10.643146 40 H 5.939816 6.211930 7.563719 8.552732 8.362288 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983140 4.909241 4.960305 4.027794 45 H 3.456949 4.471115 5.687872 6.111808 5.415214 46 H 3.349262 3.698039 4.806181 5.522588 5.295075 47 H 4.008992 4.733382 5.660670 5.994464 5.439582 48 H 2.668672 3.179037 3.942076 4.286198 3.917014 31 32 33 34 35 31 C 0.000000 32 H 6.393480 0.000000 33 H 2.978149 4.163942 0.000000 34 H 4.435483 4.928654 4.897667 0.000000 35 H 2.794232 7.125441 4.732065 3.525413 0.000000 36 H 7.802114 8.839815 8.525018 5.301009 5.200430 37 H 9.088635 8.481675 9.249742 5.693068 6.803282 38 H 11.008776 9.237509 10.896732 7.073181 8.938341 39 H 9.476079 7.437666 9.508784 5.044940 8.090185 40 H 7.150053 6.496180 7.571699 2.796148 5.628846 41 H 3.371672 5.128917 4.093404 3.183355 4.515380 42 H 3.388311 7.799567 4.631032 6.936517 6.026698 43 H 2.134222 7.888145 3.953945 6.557565 4.531528 44 H 2.794355 5.163903 2.704165 3.625320 2.586078 45 H 4.097226 4.597397 3.802839 2.518765 3.093431 46 H 4.291481 7.307739 6.166837 2.638691 3.062680 47 H 4.444624 8.538647 6.761851 3.911805 2.516198 48 H 3.115911 7.775861 5.644766 3.736507 2.484347 36 37 38 39 40 36 H 0.000000 37 H 2.307192 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750642 4.297057 4.959206 2.480373 0.000000 41 H 8.262569 8.872396 10.181832 7.468429 5.552287 42 H 11.069556 12.229771 13.941308 11.687627 9.578433 43 H 9.649579 11.089907 13.089004 11.590465 9.267736 44 H 5.959274 7.005651 8.971298 8.264025 6.072788 45 H 4.826603 5.466939 7.273201 6.602201 4.538073 46 H 5.805938 6.864289 8.441822 6.355346 4.009981 47 H 5.389071 6.971825 8.869958 7.526372 5.130833 48 H 6.710915 8.106939 9.920511 8.073271 5.681868 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957380 4.500022 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526555 6.486318 6.131805 4.755639 4.373534 47 H 4.898587 6.915769 6.024329 4.920831 4.846719 48 H 3.518216 5.189468 4.628753 4.444702 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458556862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000054 0.000018 -0.000015 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= 0.000006 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000003767 -0.000001758 2 9 -0.000001067 -0.000001529 -0.000000366 3 9 0.000001552 0.000003778 0.000001298 4 8 0.000000574 0.000001088 0.000000308 5 7 -0.000002498 0.000000923 0.000001285 6 7 -0.000002531 0.000001670 0.000001562 7 7 -0.000003528 0.000002728 0.000002418 8 7 0.000000739 -0.000001098 -0.000000660 9 7 0.000001219 0.000001267 0.000000251 10 6 -0.000003194 0.000002744 0.000002337 11 6 -0.000003029 0.000001575 0.000001690 12 6 -0.000001696 -0.000000237 0.000000387 13 6 0.000000015 -0.000000056 0.000000082 14 6 0.000000758 -0.000001329 -0.000000904 15 6 0.000002343 -0.000000985 -0.000001250 16 6 0.000000502 -0.000001907 -0.000001042 17 6 0.000000087 -0.000003374 -0.000001581 18 6 0.000000414 -0.000001949 -0.000001111 19 6 0.000000944 0.000000781 -0.000000081 20 6 0.000000533 -0.000001254 -0.000000765 21 6 -0.000000058 -0.000001952 -0.000000916 22 6 0.000000161 -0.000001307 -0.000000640 23 6 0.000000949 0.000000023 -0.000000219 24 6 0.000001479 0.000000747 -0.000000108 25 6 0.000001342 0.000000095 -0.000000387 26 6 0.000000136 0.000000561 0.000000238 27 6 0.000000832 0.000001944 0.000000647 28 6 0.000000957 0.000002470 0.000000794 29 6 0.000000389 0.000001649 0.000000692 30 6 -0.000000247 0.000000293 0.000000218 31 6 -0.000000418 -0.000000197 -0.000000039 32 1 -0.000003470 0.000003579 0.000002804 33 1 -0.000003068 0.000001138 0.000001515 34 1 0.000000600 0.000000748 0.000000137 35 1 0.000000268 -0.000002035 -0.000001056 36 1 -0.000000162 -0.000004202 -0.000001937 37 1 -0.000000637 -0.000002991 -0.000001209 38 1 -0.000000344 -0.000001822 -0.000000757 39 1 0.000002064 0.000001802 0.000000185 40 1 0.000001782 0.000000621 -0.000000267 41 1 0.000001232 0.000002609 0.000000848 42 1 0.000000516 0.000002091 0.000000827 43 1 -0.000000708 -0.000000387 0.000000053 44 1 -0.000002257 -0.000001095 0.000000223 45 1 -0.000001864 -0.000000750 0.000000234 46 1 0.000002919 -0.000000151 -0.000001012 47 1 0.000002956 -0.000001929 -0.000001831 48 1 0.000002572 -0.000000622 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004202 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000037 Search for a local minimum. Step number 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 73 77 96 105 108 110 112 144 DE= -4.09D-12 DEPred=-3.09D-11 R= 1.33D-01 Trust test= 1.33D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00170 0.00229 0.00331 0.00369 0.00455 Eigenvalues --- 0.00743 0.00895 0.00971 0.01400 0.01636 Eigenvalues --- 0.01700 0.01832 0.01918 0.02045 0.02106 Eigenvalues --- 0.02151 0.02153 0.02184 0.02200 0.02206 Eigenvalues --- 0.02210 0.02217 0.02233 0.02236 0.02254 Eigenvalues --- 0.02266 0.02280 0.02304 0.02341 0.02408 Eigenvalues --- 0.02515 0.02955 0.03454 0.04367 0.04600 Eigenvalues --- 0.04677 0.05045 0.05276 0.05491 0.05551 Eigenvalues --- 0.05666 0.05862 0.06685 0.06879 0.07224 Eigenvalues --- 0.07684 0.08485 0.08892 0.09583 0.12379 Eigenvalues --- 0.14553 0.15236 0.15648 0.15750 0.15909 Eigenvalues --- 0.15947 0.15969 0.15995 0.15997 0.16002 Eigenvalues --- 0.16012 0.16023 0.16137 0.17280 0.17736 Eigenvalues --- 0.18842 0.19584 0.19840 0.21990 0.22112 Eigenvalues --- 0.22705 0.22854 0.22975 0.23770 0.24249 Eigenvalues --- 0.24391 0.24580 0.24688 0.24885 0.24991 Eigenvalues --- 0.25239 0.25612 0.25903 0.26543 0.27642 Eigenvalues --- 0.29095 0.29223 0.30003 0.30487 0.31523 Eigenvalues --- 0.33277 0.33857 0.34277 0.34390 0.34573 Eigenvalues --- 0.34655 0.34885 0.34924 0.35250 0.35426 Eigenvalues --- 0.35480 0.35507 0.35537 0.35573 0.35667 Eigenvalues --- 0.35696 0.35975 0.36155 0.36336 0.36568 Eigenvalues --- 0.38583 0.40217 0.40775 0.42517 0.42652 Eigenvalues --- 0.43397 0.43845 0.45159 0.45837 0.46255 Eigenvalues --- 0.46606 0.47008 0.47195 0.47390 0.48001 Eigenvalues --- 0.48256 0.49318 0.49816 0.50852 0.53007 Eigenvalues --- 0.53509 0.54136 0.55966 0.58731 0.60495 Eigenvalues --- 0.64772 0.68333 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.74757753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69824361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -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 0.000183 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.220793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962882 7.941640 6.658578 2 9 0 -2.021692 10.798230 2.891795 3 9 0 2.340152 9.548767 -0.065745 4 8 0 1.107778 8.410794 4.429549 5 7 0 1.137131 11.162239 5.060792 6 7 0 2.176266 10.890386 5.875279 7 7 0 2.718755 12.534277 4.423079 8 7 0 -0.480997 7.355507 6.489415 9 7 0 3.709337 4.232379 12.048032 10 6 0 3.097591 11.737392 5.457410 11 6 0 1.479981 12.138115 4.199654 12 6 0 -0.086310 10.389850 5.134544 13 6 0 -0.045580 9.171300 4.177166 14 6 0 -1.328656 8.303228 4.361997 15 6 0 -1.298329 7.074212 3.443583 16 6 0 -1.460459 7.856814 5.794835 17 6 0 -2.194800 7.253632 8.031948 18 6 0 -0.875206 7.013559 7.768227 19 6 0 2.936699 4.705308 11.327143 20 6 0 0.108120 6.427770 8.697540 21 6 0 -0.141860 6.380000 10.075014 22 6 0 0.780150 5.813356 10.940736 23 6 0 1.975533 5.291998 10.432140 24 6 0 2.241565 5.342703 9.059773 25 6 0 1.310146 5.908420 8.201739 26 6 0 0.055295 9.666601 2.739414 27 6 0 1.169645 9.361772 1.958928 28 6 0 1.256982 9.855273 0.666162 29 6 0 0.273914 10.652403 0.102197 30 6 0 -0.842607 10.962918 0.872040 31 6 0 -0.929579 10.468188 2.162368 32 1 0 4.074047 11.786658 5.917604 33 1 0 0.802420 12.521208 3.448736 34 1 0 0.991277 7.990993 5.300412 35 1 0 -2.195760 8.921221 4.114652 36 1 0 -2.751496 7.047804 8.933984 37 1 0 -1.055111 6.803973 10.478661 38 1 0 0.585994 5.779412 12.006711 39 1 0 3.170521 4.938111 8.674153 40 1 0 1.505532 5.945674 7.136338 41 1 0 1.963369 8.748344 2.365244 42 1 0 0.385678 11.017556 -0.911547 43 1 0 -1.644739 11.582309 0.488394 44 1 0 -0.932464 11.037349 4.898144 45 1 0 -0.174712 10.048352 6.167512 46 1 0 -0.407999 6.477756 3.652707 47 1 0 -2.184028 6.456665 3.607607 48 1 0 -1.277972 7.380598 2.395318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664648 4.225886 4.798062 0.000000 5 N 5.453006 3.849053 5.507444 2.823080 0.000000 6 N 5.976579 5.150972 6.092828 3.062708 1.347996 7 N 7.640076 5.275464 5.404271 4.427008 2.188767 8 N 2.555762 5.212385 7.465882 2.807292 4.376130 9 N 9.344695 12.640876 13.299708 9.070201 10.171564 10 C 7.251197 5.802711 5.989076 4.010250 2.081228 11 C 6.587544 3.970831 5.063422 3.752907 1.345897 12 C 4.073215 2.990384 5.799839 2.416511 1.448734 13 C 4.022451 2.864280 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722816 3.833540 5.628263 2.923685 5.025813 16 C 1.735085 4.170678 7.187054 2.960868 4.267567 17 C 1.717396 6.246224 9.560652 5.022283 5.933527 18 C 2.539891 6.278356 8.839510 4.126895 5.347079 19 C 8.189896 11.526684 12.394065 8.040671 9.175923 20 C 3.984999 7.572561 9.566490 4.811179 6.058052 21 C 4.697757 8.640206 10.910383 6.128376 7.046137 22 C 6.072623 9.873436 11.727298 7.017805 7.956866 23 C 6.756354 10.156436 11.333959 6.819897 8.000877 24 C 6.293368 9.272653 10.048670 5.669006 7.146931 25 C 4.977358 7.950276 9.091992 4.531252 6.123569 26 C 5.238772 2.370164 3.619858 2.354003 2.965822 27 C 6.417263 3.621917 2.346136 2.648047 3.586684 28 C 7.574846 4.073367 1.342717 4.033840 4.586426 29 C 7.798155 3.615651 2.348522 4.944301 5.058927 30 C 6.863506 2.344520 3.606829 4.793038 4.637320 31 C 5.543796 1.354143 4.062138 3.677473 3.626825 32 H 8.053047 6.876812 6.619291 4.733870 3.122419 33 H 6.741886 3.354764 4.852999 4.236832 2.134843 34 H 4.181198 4.770744 5.748197 0.973760 3.183629 35 H 2.831892 2.246963 6.200325 3.357537 4.126197 36 H 2.453793 7.148871 10.638365 6.086187 6.859418 37 H 4.418927 8.628378 11.412546 6.622063 7.290660 38 H 6.772908 10.727080 12.768293 8.038023 8.804793 39 H 7.120559 9.733228 9.916323 5.859274 7.478691 40 H 4.917199 7.348792 8.096225 3.682625 5.626381 41 H 6.584180 4.512205 2.586957 2.259941 3.711542 42 H 8.830679 4.506544 2.587024 5.986981 6.021167 43 H 7.284445 2.556015 4.507962 5.759128 5.368620 44 H 4.099407 2.295437 6.129118 3.358714 2.079729 45 H 3.528919 3.834576 6.740001 2.710515 2.046095 46 H 4.207807 4.674344 5.550705 2.576373 5.129768 47 H 3.481406 4.403173 6.597183 3.915380 5.940057 48 H 4.618341 3.532679 4.883504 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464704 6.428671 0.000000 9 N 9.207728 11.315594 7.629616 0.000000 10 C 1.319421 1.359553 5.750847 10.006785 0.000000 11 C 2.202126 1.319630 5.653476 11.360798 2.087868 12 C 2.432791 3.601823 3.346445 10.005883 3.472367 13 C 3.282597 4.360233 2.972068 10.022119 4.254806 14 C 4.611711 5.855513 2.478429 10.051284 5.708333 15 C 5.705185 6.848991 3.166110 10.353226 6.717504 16 C 4.736539 6.420763 1.301190 8.886269 5.995712 17 C 6.081400 8.065493 2.308010 7.753434 7.398767 18 C 5.284366 7.388159 1.381191 6.860738 6.590720 19 C 8.279872 10.440611 6.489053 1.157718 9.161324 20 C 5.670743 7.897838 2.466489 5.386492 6.901264 21 C 6.584456 8.831908 3.731373 4.830817 7.779328 22 C 7.306451 9.560796 4.876779 3.507952 8.398309 23 C 7.221304 9.439905 5.083079 2.596146 8.218884 24 C 6.397035 8.570028 4.250937 3.509539 7.389306 25 C 5.566199 7.756573 2.869548 4.833136 6.686046 26 C 3.978670 4.260552 4.437486 11.381264 4.575067 27 C 4.322933 4.305411 5.222550 11.599600 4.647571 28 C 5.389939 4.840275 6.571125 12.929731 5.466834 29 C 6.083096 5.309304 7.227446 13.990061 6.150501 30 C 5.843908 5.268998 6.685737 13.817494 6.095128 31 C 4.859036 4.763389 5.349145 12.575024 5.355957 32 H 2.099207 2.151594 6.380478 9.735620 1.080589 33 H 3.230347 2.149850 6.130038 12.292386 3.149119 34 H 3.184518 4.939162 1.996287 8.188125 4.300780 35 H 5.108035 6.107516 3.321351 10.945041 6.144377 36 H 6.957295 8.965115 3.350487 7.704952 8.263814 37 H 6.952101 9.151422 4.067909 5.637019 8.172914 38 H 8.139133 10.377300 5.836360 3.485726 9.203205 39 H 6.652204 8.716504 4.893921 3.488759 7.522165 40 H 5.146876 7.227957 2.520403 5.649502 6.236781 41 H 4.117525 4.374766 4.992365 10.825836 4.447737 42 H 7.020212 6.016803 8.302769 15.001200 6.959615 43 H 6.640584 5.952148 7.431851 14.707577 6.870579 44 H 3.261992 3.974654 4.036326 10.907558 4.128460 45 H 2.514263 4.194641 2.729258 9.137390 3.750342 46 H 5.575801 6.859410 2.970301 9.616426 6.573423 47 H 6.619092 7.851092 3.465985 10.531855 7.694371 48 H 6.029967 6.829791 4.171022 11.311915 6.892286 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336141 1.550192 0.000000 14 C 4.756170 2.548381 1.560126 0.000000 15 C 5.825270 3.914306 2.550549 1.534563 0.000000 16 C 5.433262 2.956441 2.519248 1.506547 2.483373 17 C 7.214477 4.761990 4.812062 3.914129 4.678563 18 C 6.674032 4.354078 4.270813 3.670323 4.345718 19 C 10.400469 8.933135 8.942105 8.924771 9.257305 20 C 7.397366 5.332056 5.290024 4.937469 5.477230 21 C 8.384874 6.363193 6.525736 6.143765 6.767217 22 C 9.270088 7.443583 7.596282 7.343455 7.881443 23 C 9.271396 7.635694 7.632731 7.538688 7.920505 24 C 8.389184 6.804419 6.612794 6.601537 6.860800 25 C 7.406391 5.607227 5.355517 5.238511 5.550069 26 C 3.204749 2.505950 1.524018 2.531182 3.008095 27 C 3.581235 3.566357 2.536460 3.624467 3.678046 28 C 4.212679 4.696450 3.806789 4.770070 4.688068 29 C 4.522289 5.052050 4.347542 5.121792 5.142009 30 C 4.224751 4.366845 3.843047 4.414747 4.684287 31 C 3.570038 3.090481 2.553975 3.112023 3.646445 32 H 3.131143 4.457895 5.180787 6.613879 7.562431 33 H 1.081539 2.859104 3.531515 4.813199 5.838059 34 H 4.318464 2.634999 1.931290 2.521944 3.087167 35 H 4.885356 2.765290 2.165576 1.093144 2.160361 36 H 8.138215 5.719112 5.870139 4.950114 5.679516 37 H 8.620076 6.508202 6.806778 6.303664 7.044467 38 H 10.108534 8.302700 8.556025 8.275094 8.863089 39 H 8.644023 7.270298 6.963195 7.082464 7.203639 40 H 6.853546 5.127557 4.644061 4.613853 4.771967 41 H 3.884492 3.816379 2.738217 3.875897 3.821545 42 H 5.345795 6.096884 5.430437 6.173879 6.111709 43 H 4.883262 5.043547 4.687997 5.084986 5.401488 44 H 2.742164 1.091383 2.188267 2.814221 4.237459 45 H 3.313243 1.091540 2.178847 2.763500 4.186624 46 H 5.991936 4.195689 2.767957 2.164035 1.091870 47 H 6.786337 4.711890 3.502371 2.170383 1.092123 48 H 5.787565 4.240167 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609429 5.703028 0.000000 20 C 3.595595 2.535449 1.474348 4.228776 0.000000 21 C 4.715889 3.025213 2.502090 3.721552 1.400788 22 C 5.972968 4.402927 3.774321 2.455155 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539455 4.938564 3.764853 2.455697 2.420779 25 C 4.155199 3.758068 2.486972 3.723077 1.400146 26 C 3.861145 6.236688 5.761374 10.327924 6.781746 27 C 4.888408 7.255710 6.591167 10.609834 7.425906 28 C 6.138536 8.540384 7.941090 11.958266 8.807423 29 C 6.574915 8.973692 8.563276 12.979129 9.578879 30 C 5.853507 8.176278 7.947069 12.757352 9.094498 31 C 4.505101 6.810737 6.585065 11.495739 7.753082 32 H 6.788925 8.019802 7.120561 8.983441 7.223178 33 H 5.690464 7.598455 7.197683 11.301007 8.072297 34 H 2.504689 4.260995 3.244880 7.134555 3.842409 35 H 2.120529 4.257471 4.328007 9.804901 5.703334 36 H 3.489345 1.079789 2.209214 6.600763 2.935601 37 H 4.817781 2.736328 2.724471 4.588994 2.160331 38 H 6.862286 5.069998 4.650051 2.672326 3.405782 39 H 6.185085 5.878838 4.636388 2.673430 3.405573 40 H 3.774809 4.025584 2.684693 4.598869 2.150006 41 H 4.927425 7.185825 6.345015 9.879734 6.994639 42 H 7.640292 10.040523 9.641592 14.004917 10.652592 43 H 6.486262 8.714656 8.629115 13.629424 9.850475 44 H 3.346437 5.072548 4.942828 9.818208 6.063534 45 H 2.568049 3.920120 3.501850 8.052999 4.426019 46 H 2.756481 4.792953 4.176467 8.557193 5.071412 47 H 2.695911 4.495561 4.397034 9.427637 5.582311 48 H 3.437557 5.712118 5.400471 10.232210 6.522816 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040625 9.090358 9.055524 7.963845 6.748005 27 C 8.745390 9.665187 9.434397 8.229455 7.135689 28 C 10.127230 11.051305 10.803432 9.580470 8.506786 29 C 10.857411 11.880513 11.761683 10.597299 9.443608 30 C 10.304801 11.424971 11.467204 10.398938 9.160065 31 C 8.941127 10.082182 10.179478 9.159747 7.891886 32 H 8.018097 8.471243 8.183240 7.399715 6.885500 33 H 9.083703 10.056135 10.119566 9.224197 8.159521 34 H 5.164892 6.049787 5.881153 4.765444 3.585594 35 H 6.797221 8.069094 8.395332 7.546514 6.170302 36 H 2.925426 4.245402 5.260431 5.277675 4.281509 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335562 9.140745 8.776178 7.516150 6.523537 42 H 11.936906 12.950518 12.805815 11.622198 10.488560 43 H 11.010265 12.182461 12.310665 11.291793 10.020980 44 H 7.008276 8.169215 8.490619 7.734508 6.499919 45 H 5.359707 6.452180 6.740439 6.028823 4.845815 46 H 6.428562 7.414074 7.283403 6.127390 4.895902 47 H 6.782601 7.935678 8.076673 7.110057 5.797920 48 H 7.827494 8.928397 8.918411 7.807376 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544899 5.476015 6.264483 7.038928 7.092937 33 H 3.034817 3.512324 3.880278 3.869247 3.431289 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741190 4.020843 4.968498 5.019570 4.063753 36 H 7.287584 8.329538 9.607636 10.007333 9.163347 37 H 8.326079 9.169391 10.532871 11.146647 10.470395 38 H 10.063532 10.683253 12.069422 12.867047 12.364892 39 H 8.202706 8.286526 9.589997 10.701490 10.643142 40 H 5.939817 6.211933 7.563724 8.552737 8.362291 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983141 4.909241 4.960306 4.027795 45 H 3.456949 4.471115 5.687872 6.111807 5.415214 46 H 3.349251 3.698026 4.806167 5.522573 5.295061 47 H 4.008993 4.733383 5.660671 5.994464 5.439582 48 H 2.668673 3.179043 3.942080 4.286195 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393468 0.000000 33 H 2.978163 4.163943 0.000000 34 H 4.435483 4.928638 4.897675 0.000000 35 H 2.794233 7.125436 4.732064 3.525415 0.000000 36 H 7.802128 8.839872 8.525047 5.301019 5.200432 37 H 9.088618 8.481667 9.249706 5.693065 6.803266 38 H 11.008755 9.237465 10.896678 7.073174 8.938328 39 H 9.476071 7.437575 9.508746 5.044930 8.090190 40 H 7.150054 6.496128 7.571685 2.796141 5.628856 41 H 3.371672 5.128897 4.093441 3.183356 4.515381 42 H 3.388311 7.799544 4.631059 6.936517 6.026700 43 H 2.134222 7.888130 3.953952 6.557564 4.531530 44 H 2.794356 5.163905 2.704153 3.625312 2.586072 45 H 4.097227 4.597403 3.802834 2.518754 3.093427 46 H 4.291469 7.307732 6.166849 2.638710 3.062679 47 H 4.444624 8.538643 6.761863 3.911817 2.516202 48 H 3.115904 7.775858 5.644784 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307207 0.000000 38 H 4.710554 2.465338 0.000000 39 H 6.291948 4.959200 4.300408 0.000000 40 H 4.750632 4.297057 4.959206 2.480373 0.000000 41 H 8.262574 8.872392 10.181827 7.468428 5.552289 42 H 11.069565 12.229759 13.941294 11.687627 9.578439 43 H 9.649592 11.089887 13.088981 11.590459 9.267740 44 H 5.959308 7.005619 8.971251 8.263984 6.072766 45 H 4.826642 5.466911 7.273154 6.602151 4.538040 46 H 5.805930 6.864315 8.441865 6.355410 4.010037 47 H 5.389040 6.971834 8.869986 7.526426 5.130877 48 H 6.710900 8.106948 9.920536 8.073326 5.681915 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957381 4.500023 0.000000 45 H 4.551775 7.167040 6.063529 1.778651 0.000000 46 H 3.526545 6.486302 6.131791 4.755635 4.373537 47 H 4.898588 6.915769 6.024330 4.920830 4.846719 48 H 3.518227 5.189465 4.628742 4.444698 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461249906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000070 -0.000017 0.000011 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1358 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1217 610. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000136 -0.000003548 -0.000001731 2 9 -0.000001043 -0.000001539 -0.000000403 3 9 0.000001639 0.000003770 0.000001218 4 8 0.000000586 0.000001064 0.000000378 5 7 -0.000002357 0.000001086 0.000001215 6 7 -0.000002582 0.000001662 0.000001855 7 7 -0.000003548 0.000002787 0.000002307 8 7 0.000000560 -0.000001142 -0.000000905 9 7 0.000001092 0.000001282 0.000000146 10 6 -0.000003461 0.000002701 0.000002244 11 6 -0.000002851 0.000001476 0.000001665 12 6 -0.000001766 -0.000000526 0.000000410 13 6 -0.000000040 0.000000269 -0.000000086 14 6 0.000000706 -0.000001444 -0.000000793 15 6 0.000002470 -0.000000946 -0.000001209 16 6 0.000000497 -0.000001970 -0.000001069 17 6 -0.000000019 -0.000003350 -0.000001608 18 6 0.000000462 -0.000001941 -0.000000982 19 6 0.000001248 0.000000642 0.000000160 20 6 0.000000658 -0.000001265 -0.000000793 21 6 -0.000000017 -0.000001996 -0.000000925 22 6 0.000000108 -0.000001307 -0.000000703 23 6 0.000000799 0.000000087 -0.000000296 24 6 0.000001459 0.000000778 -0.000000111 25 6 0.000001297 0.000000151 -0.000000363 26 6 0.000000179 0.000000585 0.000000216 27 6 0.000000782 0.000001977 0.000000682 28 6 0.000000832 0.000002436 0.000001029 29 6 0.000000464 0.000001665 0.000000562 30 6 -0.000000306 0.000000278 0.000000245 31 6 -0.000000351 -0.000000262 0.000000155 32 1 -0.000003510 0.000003621 0.000002798 33 1 -0.000003007 0.000001093 0.000001480 34 1 0.000000670 0.000000706 0.000000139 35 1 0.000000215 -0.000002111 -0.000001058 36 1 -0.000000166 -0.000004201 -0.000001917 37 1 -0.000000672 -0.000003003 -0.000001200 38 1 -0.000000344 -0.000001868 -0.000000762 39 1 0.000002081 0.000001811 0.000000195 40 1 0.000001788 0.000000652 -0.000000272 41 1 0.000001231 0.000002653 0.000000820 42 1 0.000000497 0.000002087 0.000000819 43 1 -0.000000736 -0.000000386 0.000000020 44 1 -0.000002230 -0.000001064 0.000000184 45 1 -0.000001811 -0.000000697 0.000000244 46 1 0.000002851 -0.000000151 -0.000001026 47 1 0.000002914 -0.000001951 -0.000001859 48 1 0.000002595 -0.000000650 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001582 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 0.000000061 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 73 77 96 105 108 110 112 145 DE= -3.59D-11 DEPred=-2.22D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00159 0.00223 0.00330 0.00405 0.00457 Eigenvalues --- 0.00726 0.00899 0.00974 0.01405 0.01630 Eigenvalues --- 0.01707 0.01833 0.01918 0.02045 0.02106 Eigenvalues --- 0.02151 0.02153 0.02183 0.02201 0.02206 Eigenvalues --- 0.02210 0.02218 0.02233 0.02236 0.02255 Eigenvalues --- 0.02265 0.02280 0.02305 0.02345 0.02411 Eigenvalues --- 0.02515 0.02978 0.03448 0.04446 0.04591 Eigenvalues --- 0.04696 0.05078 0.05241 0.05490 0.05553 Eigenvalues --- 0.05666 0.05869 0.06592 0.06869 0.07230 Eigenvalues --- 0.07672 0.08471 0.08803 0.09570 0.12391 Eigenvalues --- 0.14551 0.15213 0.15648 0.15735 0.15908 Eigenvalues --- 0.15945 0.15969 0.15996 0.15997 0.16002 Eigenvalues --- 0.16013 0.16023 0.16134 0.17245 0.17711 Eigenvalues --- 0.18847 0.19544 0.19823 0.21992 0.22119 Eigenvalues --- 0.22681 0.22841 0.22964 0.23735 0.24265 Eigenvalues --- 0.24368 0.24578 0.24617 0.24890 0.24987 Eigenvalues --- 0.25245 0.25594 0.25898 0.26526 0.27551 Eigenvalues --- 0.29119 0.29154 0.29996 0.30490 0.31485 Eigenvalues --- 0.33196 0.33823 0.34278 0.34412 0.34570 Eigenvalues --- 0.34655 0.34887 0.34928 0.35246 0.35422 Eigenvalues --- 0.35477 0.35506 0.35528 0.35574 0.35675 Eigenvalues --- 0.35694 0.35975 0.36138 0.36299 0.36582 Eigenvalues --- 0.38488 0.39516 0.40360 0.42527 0.42706 Eigenvalues --- 0.43344 0.43730 0.45151 0.45836 0.46253 Eigenvalues --- 0.46619 0.47001 0.47203 0.47319 0.47999 Eigenvalues --- 0.48188 0.49371 0.49751 0.50803 0.52999 Eigenvalues --- 0.53486 0.54118 0.55879 0.57951 0.60521 Eigenvalues --- 0.64814 0.68800 1.29355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-7.83856894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59371398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 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2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.091137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962859 7.941713 6.658609 2 9 0 -2.021703 10.798210 2.891772 3 9 0 2.340165 9.548758 -0.065737 4 8 0 1.107784 8.410822 4.429565 5 7 0 1.137113 11.162267 5.060784 6 7 0 2.176231 10.890443 5.875301 7 7 0 2.718746 12.534290 4.423062 8 7 0 -0.480994 7.355508 6.489421 9 7 0 3.709319 4.232287 12.048001 10 6 0 3.097562 11.737439 5.457427 11 6 0 1.479979 12.138118 4.199622 12 6 0 -0.086325 10.389873 5.134532 13 6 0 -0.045581 9.171313 4.177169 14 6 0 -1.328649 8.303232 4.362005 15 6 0 -1.298308 7.074206 3.443605 16 6 0 -1.460451 7.856834 5.794848 17 6 0 -2.194781 7.253697 8.031976 18 6 0 -0.875196 7.013583 7.768241 19 6 0 2.936687 4.705237 11.327120 20 6 0 0.108125 6.427772 8.697545 21 6 0 -0.141858 6.379976 10.075017 22 6 0 0.780146 5.813309 10.940731 23 6 0 1.975527 5.291954 10.432128 24 6 0 2.241563 5.342685 9.059762 25 6 0 1.310149 5.908424 8.201737 26 6 0 0.055296 9.666599 2.739411 27 6 0 1.169652 9.361772 1.958933 28 6 0 1.256989 9.855261 0.666162 29 6 0 0.273915 10.652375 0.102184 30 6 0 -0.842612 10.962886 0.872019 31 6 0 -0.929584 10.468170 2.162352 32 1 0 4.074008 11.786725 5.917640 33 1 0 0.802433 12.521183 3.448676 34 1 0 0.991278 7.991016 5.300426 35 1 0 -2.195758 8.921214 4.114651 36 1 0 -2.751472 7.047895 8.934021 37 1 0 -1.055108 6.803944 10.478672 38 1 0 0.585987 5.779344 12.006704 39 1 0 3.170517 4.938095 8.674136 40 1 0 1.505537 5.945698 7.136337 41 1 0 1.963380 8.748357 2.365259 42 1 0 0.385679 11.017518 -0.911563 43 1 0 -1.644749 11.582265 0.488364 44 1 0 -0.932481 11.037365 4.898120 45 1 0 -0.174731 10.048386 6.167504 46 1 0 -0.407975 6.477759 3.652740 47 1 0 -2.184003 6.456653 3.607632 48 1 0 -1.277948 7.380579 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820208 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664636 4.225886 4.798062 0.000000 5 N 5.452961 3.849060 5.507446 2.823075 0.000000 6 N 5.976523 5.150981 6.092859 3.062721 1.347996 7 N 7.640031 5.275479 5.404261 4.426990 2.188767 8 N 2.555761 5.212394 7.465881 2.807295 4.376150 9 N 9.344697 12.640905 13.299702 9.070210 10.171631 10 C 7.251143 5.802724 5.989099 4.010250 2.081227 11 C 6.587506 3.970843 5.063397 3.752884 1.345897 12 C 4.073174 2.990384 5.799839 2.416510 1.448734 13 C 4.022434 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883573 2.439743 3.839578 15 C 3.722842 3.833539 5.628266 2.923686 5.025813 16 C 1.735085 4.170676 7.187054 2.960866 4.267561 17 C 1.717396 6.246217 9.560648 5.022274 5.933500 18 C 2.539891 6.278362 8.839506 4.126893 5.347083 19 C 8.189897 11.526710 12.394060 8.040678 9.175984 20 C 3.985000 7.572574 9.566486 4.811180 6.058076 21 C 4.697757 8.640232 10.910385 6.128382 7.046177 22 C 6.072624 9.873465 11.727300 7.017812 7.956918 23 C 6.756355 10.156459 11.333953 6.819903 8.000928 24 C 6.293369 9.272663 10.048657 5.669007 7.146970 25 C 4.977360 7.950280 9.091979 4.531249 6.123593 26 C 5.238760 2.370164 3.619858 2.354003 2.965826 27 C 6.417255 3.621917 2.346136 2.648048 3.586686 28 C 7.574840 4.073366 1.342717 4.033841 4.586430 29 C 7.798147 3.615651 2.348522 4.944302 5.058934 30 C 6.863494 2.344520 3.606829 4.793038 4.637328 31 C 5.543782 1.354142 4.062138 3.677473 3.626832 32 H 8.052990 6.876825 6.619328 4.733875 3.122419 33 H 6.741858 3.354776 4.852941 4.236798 2.134843 34 H 4.181184 4.770744 5.748196 0.973760 3.183635 35 H 2.831888 2.246962 6.200327 3.357538 4.126199 36 H 2.453792 7.148859 10.638361 6.086176 6.859382 37 H 4.418927 8.628413 11.412556 6.622073 7.290702 38 H 6.772908 10.727117 12.768299 8.038034 8.804852 39 H 7.120560 9.733233 9.916303 5.859273 7.478728 40 H 4.917201 7.348783 8.096203 3.682615 5.626389 41 H 6.584175 4.512205 2.586957 2.259942 3.711541 42 H 8.830673 4.506544 2.587024 5.986981 6.021173 43 H 7.284433 2.556015 4.507962 5.759128 5.368629 44 H 4.099367 2.295437 6.129114 3.358713 2.079731 45 H 3.528868 3.834574 6.740002 2.710516 2.046093 46 H 4.207831 4.674343 5.550710 2.576376 5.129767 47 H 3.481448 4.403170 6.597185 3.915381 5.940056 48 H 4.618364 3.532678 4.883506 3.300182 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464724 6.428683 0.000000 9 N 9.207802 11.315661 7.629616 0.000000 10 C 1.319421 1.359553 5.750861 10.006859 0.000000 11 C 2.202126 1.319630 5.653490 11.360861 2.087867 12 C 2.432790 3.601824 3.346470 10.005940 3.472366 13 C 3.282607 4.360227 2.972078 10.022138 4.254810 14 C 4.611715 5.855509 2.478427 10.051281 5.708334 15 C 5.705194 6.848984 3.166090 10.353186 6.717507 16 C 4.736530 6.420754 1.301190 8.886270 5.995701 17 C 6.081358 8.065462 2.308009 7.753435 7.398726 18 C 5.284361 7.388156 1.381191 6.860738 6.590712 19 C 8.279939 10.440670 6.489053 1.157718 9.161389 20 C 5.670763 7.897855 2.466489 5.386493 6.901279 21 C 6.584487 8.831945 3.731378 4.830817 7.779357 22 C 7.306498 9.560845 4.876783 3.507953 8.398354 23 C 7.221359 9.439952 5.083079 2.596146 8.218935 24 C 6.397084 8.570058 4.250933 3.509539 7.389347 25 C 5.566230 7.756586 2.869542 4.833136 6.686068 26 C 3.978690 4.260551 4.437491 11.381278 4.575082 27 C 4.322959 4.305403 5.222552 11.599604 4.647589 28 C 5.389967 4.840272 6.571126 12.929734 5.466857 29 C 6.083121 5.309311 7.227448 13.990070 6.150525 30 C 5.843928 5.269011 6.685742 13.817511 6.095151 31 C 4.859053 4.763399 5.349151 12.575043 5.355975 32 H 2.099207 2.151594 6.380490 9.735700 1.080589 33 H 3.230348 2.149850 6.130050 12.292444 3.149119 34 H 3.184537 4.939155 1.996288 8.188135 4.300787 35 H 5.108037 6.107519 3.321353 10.945045 6.144380 36 H 6.957241 8.965075 3.350487 7.704956 8.263760 37 H 6.952126 9.151462 4.067918 5.637019 8.172940 38 H 8.139184 10.377360 5.836365 3.485727 9.203258 39 H 6.652258 8.716531 4.893915 3.488759 7.522209 40 H 5.146897 7.227952 2.520391 5.649502 6.236790 41 H 4.117553 4.374748 4.992365 10.825834 4.447751 42 H 7.020238 6.016811 8.302770 15.001207 6.959642 43 H 6.640603 5.952166 7.431856 14.707598 6.870602 44 H 3.261987 3.974661 4.036353 10.907621 4.128459 45 H 2.514253 4.194641 2.729290 9.137456 3.750335 46 H 5.575812 6.859399 2.970275 9.616374 6.573425 47 H 6.619098 7.851086 3.465961 10.531803 7.694373 48 H 6.029980 6.829785 4.171005 11.311874 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956438 2.519246 1.506546 2.483373 17 C 7.214455 4.761971 4.812054 3.914128 4.678572 18 C 6.674035 4.354087 4.270816 3.670322 4.345708 19 C 10.400526 8.933187 8.942123 8.924768 9.257268 20 C 7.397387 5.332083 5.290033 4.937467 5.477209 21 C 8.384916 6.363235 6.525753 6.143769 6.767198 22 C 9.270141 7.443631 7.596301 7.343457 7.881416 23 C 9.271443 7.635740 7.632747 7.538685 7.920472 24 C 8.389212 6.804455 6.612802 6.601528 6.860763 25 C 7.406405 5.607251 5.355520 5.238502 5.550037 26 C 3.204737 2.505951 1.524018 2.531182 3.008095 27 C 3.581212 3.566356 2.536460 3.624468 3.678048 28 C 4.212660 4.696450 3.806789 4.770071 4.688070 29 C 4.522280 5.052050 4.347541 5.121792 5.142011 30 C 4.224753 4.366845 3.843046 4.414747 4.684287 31 C 3.570040 3.090481 2.553974 3.112022 3.646445 32 H 3.131142 4.457894 5.180794 6.613881 7.562438 33 H 1.081539 2.859106 3.531495 4.813190 5.838040 34 H 4.318454 2.635008 1.931291 2.521939 3.087156 35 H 4.885358 2.765290 2.165576 1.093144 2.160361 36 H 8.138186 5.719086 5.870128 4.950114 5.679528 37 H 8.620124 6.508245 6.806800 6.303674 7.044456 38 H 10.108598 8.302755 8.556049 8.275100 8.863064 39 H 8.644045 7.270330 6.963199 7.082451 7.203598 40 H 6.853540 5.127567 4.644054 4.613837 4.771933 41 H 3.884462 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096884 5.430436 6.173879 6.111711 43 H 4.883271 5.043547 4.687996 5.084985 5.401488 44 H 2.742174 1.091383 2.188267 2.814223 4.237461 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991920 4.195689 2.767958 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938568 3.764853 2.455697 2.420779 25 C 4.155194 3.758072 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761375 10.327937 6.781751 27 C 4.888407 7.255704 6.591165 10.609838 7.425906 28 C 6.138535 8.540379 7.941088 11.958267 8.807421 29 C 6.574914 8.973688 8.563276 12.979136 9.578882 30 C 5.853506 8.176273 7.947071 12.757367 9.094504 31 C 4.505099 6.810730 6.585068 11.495757 7.753089 32 H 6.788914 8.019755 7.120550 8.983509 7.223189 33 H 5.690459 7.598444 7.197690 11.301059 8.072320 34 H 2.504683 4.260984 3.244875 7.134564 3.842409 35 H 2.120529 4.257471 4.328009 9.804905 5.703337 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736321 2.724473 4.588994 2.160332 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185079 5.878843 4.636388 2.673430 3.405573 40 H 3.774801 4.025591 2.684693 4.598869 2.150006 41 H 4.927425 7.185819 6.345012 9.879732 6.994636 42 H 7.640292 10.040519 9.641592 14.004924 10.652593 43 H 6.486261 8.714651 8.629118 13.629443 9.850483 44 H 3.346438 5.072534 4.942843 9.818266 6.063566 45 H 2.568044 3.920095 3.501862 8.053062 4.426055 46 H 2.756479 4.792960 4.176452 8.557143 5.071381 47 H 2.695913 4.495577 4.397023 9.427588 5.582284 48 H 3.437557 5.712126 5.400463 10.232173 6.522796 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090374 9.055534 7.963846 6.748003 27 C 8.745398 9.665194 9.434399 8.229449 7.135681 28 C 10.127237 11.051313 10.803432 9.580462 8.506776 29 C 10.857424 11.880526 11.761689 10.597294 9.443601 30 C 10.304819 11.424992 11.467217 10.398939 9.160061 31 C 8.941147 10.082204 10.179493 9.159751 7.891885 32 H 8.018119 8.471284 8.183292 7.399759 6.885523 33 H 9.083750 10.056190 10.119610 9.224220 8.159531 34 H 5.164898 6.049795 5.881160 4.765447 3.585592 35 H 6.797232 8.069104 8.395336 7.546510 6.170297 36 H 2.925419 4.245399 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335564 9.140747 8.776175 7.516140 6.523527 42 H 11.936919 12.950531 12.805819 11.622192 10.488551 43 H 11.010287 12.182485 12.310680 11.291796 10.020979 44 H 7.008325 8.169271 8.490671 7.734546 6.499946 45 H 5.359755 6.452237 6.740495 6.028869 4.845850 46 H 6.428532 7.414036 7.283358 6.127343 4.895861 47 H 6.782574 7.935641 8.076630 7.110013 5.797883 48 H 7.827477 8.928373 8.918378 7.807339 6.525317 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544919 5.476042 6.264517 7.038962 7.092965 33 H 3.034785 3.512273 3.880226 3.869210 3.431271 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063753 36 H 7.287575 8.329531 9.607630 10.007326 9.163338 37 H 8.326101 9.169405 10.532886 11.146669 10.470422 38 H 10.063554 10.683265 12.069434 12.867067 12.364919 39 H 8.202702 8.286515 9.589982 10.701479 10.643136 40 H 5.939804 6.211915 7.563704 8.552719 8.362276 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349253 3.698029 4.806170 5.522576 5.295063 47 H 4.008993 4.733384 5.660672 5.994465 5.439582 48 H 2.668673 3.179044 3.942081 4.286196 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928649 4.897658 0.000000 35 H 2.794233 7.125439 4.732066 3.525412 0.000000 36 H 7.802118 8.839810 8.525030 5.301007 5.200430 37 H 9.088646 8.481683 9.249764 5.693072 6.803285 38 H 11.008784 9.237511 10.896747 7.073184 8.938342 39 H 9.476069 7.437627 9.508758 5.044931 8.090182 40 H 7.150042 6.496142 7.571672 2.796133 5.628843 41 H 3.371672 5.128923 4.093387 3.183355 4.515383 42 H 3.388311 7.799581 4.631023 6.936517 6.026701 43 H 2.134222 7.888157 3.953949 6.557564 4.531530 44 H 2.794354 5.163903 2.704170 3.625320 2.586075 45 H 4.097226 4.597395 3.802841 2.518765 3.093424 46 H 4.291470 7.307740 6.166824 2.638697 3.062679 47 H 4.444623 8.538648 6.761849 3.911807 2.516201 48 H 3.115904 7.775871 5.644761 3.736517 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307187 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262568 8.872400 10.181833 7.468414 5.552270 42 H 11.069559 12.229780 13.941313 11.687614 9.578420 43 H 9.649584 11.089918 13.089013 11.590455 9.267726 44 H 5.959286 7.005673 8.971315 8.264017 6.072777 45 H 4.826609 5.466959 7.273216 6.602194 4.538061 46 H 5.805942 6.864293 8.441828 6.355358 4.009995 47 H 5.389063 6.971815 8.869950 7.526378 5.130842 48 H 6.710912 8.106940 9.920514 8.073282 5.681879 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500022 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526549 6.486306 6.131792 4.755637 4.373537 47 H 4.898590 6.915770 6.024328 4.920832 4.846717 48 H 3.518228 5.189467 4.628742 4.444699 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458850080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000074 0.000014 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2195 1114. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000010 -0.000003733 -0.000001764 2 9 -0.000001056 -0.000001545 -0.000000381 3 9 0.000001549 0.000003774 0.000001311 4 8 0.000000629 0.000001172 0.000000228 5 7 -0.000002442 0.000000871 0.000001200 6 7 -0.000002606 0.000001720 0.000001530 7 7 -0.000003521 0.000002720 0.000002484 8 7 0.000000737 -0.000001112 -0.000000611 9 7 0.000001215 0.000001296 0.000000252 10 6 -0.000003135 0.000002782 0.000002325 11 6 -0.000003066 0.000001522 0.000001726 12 6 -0.000001616 -0.000000209 0.000000396 13 6 -0.000000041 -0.000000135 0.000000047 14 6 0.000000695 -0.000001247 -0.000000877 15 6 0.000002358 -0.000000973 -0.000001218 16 6 0.000000475 -0.000001910 -0.000001095 17 6 0.000000083 -0.000003383 -0.000001623 18 6 0.000000416 -0.000001951 -0.000001106 19 6 0.000001052 0.000000676 -0.000000001 20 6 0.000000508 -0.000001260 -0.000000721 21 6 -0.000000051 -0.000001926 -0.000000927 22 6 0.000000118 -0.000001308 -0.000000646 23 6 0.000000875 0.000000073 -0.000000286 24 6 0.000001521 0.000000744 -0.000000129 25 6 0.000001329 0.000000077 -0.000000380 26 6 0.000000095 0.000000623 0.000000317 27 6 0.000000878 0.000001935 0.000000626 28 6 0.000001002 0.000002462 0.000000759 29 6 0.000000354 0.000001648 0.000000693 30 6 -0.000000267 0.000000298 0.000000211 31 6 -0.000000457 -0.000000121 -0.000000034 32 1 -0.000003475 0.000003580 0.000002807 33 1 -0.000003089 0.000001121 0.000001492 34 1 0.000000584 0.000000672 0.000000202 35 1 0.000000258 -0.000002095 -0.000001075 36 1 -0.000000153 -0.000004199 -0.000001931 37 1 -0.000000639 -0.000002996 -0.000001217 38 1 -0.000000344 -0.000001840 -0.000000742 39 1 0.000002067 0.000001819 0.000000197 40 1 0.000001786 0.000000640 -0.000000285 41 1 0.000001249 0.000002590 0.000000852 42 1 0.000000521 0.000002087 0.000000826 43 1 -0.000000686 -0.000000399 0.000000062 44 1 -0.000002290 -0.000001073 0.000000185 45 1 -0.000001894 -0.000000761 0.000000291 46 1 0.000002940 -0.000000189 -0.000000991 47 1 0.000002960 -0.000001915 -0.000001847 48 1 0.000002583 -0.000000621 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004199 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000033 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 73 77 96 105 108 110 112 146 DE= 2.23D-11 DEPred=-3.09D-11 R=-7.21D-01 Trust test=-7.21D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00173 0.00228 0.00349 0.00396 0.00452 Eigenvalues --- 0.00732 0.00901 0.00975 0.01408 0.01631 Eigenvalues --- 0.01708 0.01834 0.01920 0.02046 0.02106 Eigenvalues --- 0.02151 0.02153 0.02183 0.02200 0.02206 Eigenvalues --- 0.02211 0.02217 0.02233 0.02236 0.02254 Eigenvalues --- 0.02266 0.02281 0.02304 0.02348 0.02410 Eigenvalues --- 0.02515 0.02971 0.03452 0.04428 0.04570 Eigenvalues --- 0.04711 0.05057 0.05256 0.05470 0.05545 Eigenvalues --- 0.05666 0.05862 0.06633 0.06883 0.07216 Eigenvalues --- 0.07630 0.08484 0.08838 0.09571 0.12387 Eigenvalues --- 0.14515 0.15241 0.15645 0.15736 0.15909 Eigenvalues --- 0.15946 0.15971 0.15996 0.15997 0.16002 Eigenvalues --- 0.16012 0.16023 0.16135 0.17261 0.17726 Eigenvalues --- 0.18840 0.19680 0.19839 0.21992 0.22120 Eigenvalues --- 0.22686 0.22845 0.22957 0.23725 0.24264 Eigenvalues --- 0.24375 0.24578 0.24637 0.24883 0.24987 Eigenvalues --- 0.25244 0.25597 0.25904 0.26526 0.27630 Eigenvalues --- 0.29011 0.29225 0.29974 0.30480 0.31496 Eigenvalues --- 0.33217 0.33912 0.34288 0.34432 0.34575 Eigenvalues --- 0.34646 0.34870 0.34937 0.35234 0.35425 Eigenvalues --- 0.35478 0.35504 0.35519 0.35572 0.35670 Eigenvalues --- 0.35689 0.35970 0.36131 0.36339 0.36563 Eigenvalues --- 0.38536 0.39947 0.40293 0.42540 0.42740 Eigenvalues --- 0.43413 0.43694 0.45153 0.45839 0.46250 Eigenvalues --- 0.46604 0.47007 0.47165 0.47320 0.47997 Eigenvalues --- 0.48181 0.49320 0.49823 0.50834 0.52923 Eigenvalues --- 0.53474 0.54129 0.55918 0.57797 0.60555 Eigenvalues --- 0.64871 0.68742 1.29376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.15364111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72664567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.14046 D12 -3.07727 -0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 0.00000 0.00000 -0.00000 -0.00000 0.07166 D14 -1.57958 0.00000 0.00000 0.00001 0.00001 -1.57957 D15 2.56552 0.00000 0.00000 0.00001 0.00001 2.56553 D16 0.51206 0.00000 0.00000 0.00001 0.00001 0.51208 D17 1.48216 0.00000 0.00000 0.00001 0.00001 1.48217 D18 -0.65593 0.00000 0.00000 0.00002 0.00002 -0.65591 D19 -2.70938 0.00000 0.00000 0.00001 0.00001 -2.70937 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12795 -0.00000 0.00000 0.00000 0.00000 -3.12794 D28 0.01236 0.00000 0.00000 0.00000 0.00000 0.01236 D29 3.14047 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00003 1.32659 D67 0.28810 0.00000 0.00000 0.00004 0.00004 0.28814 D68 -2.87516 0.00000 0.00000 0.00003 0.00003 -2.87513 D69 -0.01253 -0.00000 0.00000 -0.00000 -0.00000 -0.01253 D70 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D71 3.10390 0.00000 0.00000 0.00000 0.00000 3.10390 D72 -0.02313 -0.00000 0.00000 -0.00000 -0.00000 -0.02313 D73 2.85813 -0.00000 0.00000 -0.00002 -0.00002 2.85812 D74 -0.28506 -0.00000 0.00000 -0.00001 -0.00001 -0.28508 D75 -0.29871 -0.00000 0.00000 -0.00001 -0.00001 -0.29872 D76 2.84128 0.00000 0.00000 -0.00001 -0.00001 2.84127 D77 3.12801 0.00000 0.00000 0.00000 0.00000 3.12801 D78 -0.03280 0.00000 0.00000 -0.00000 -0.00000 -0.03280 D79 -0.01198 0.00000 0.00000 -0.00000 -0.00000 -0.01198 D80 3.11038 -0.00000 0.00000 -0.00000 -0.00000 3.11038 D81 -3.13144 -0.00000 0.00000 -0.00000 -0.00000 -3.13144 D82 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D83 0.00857 -0.00000 0.00000 0.00000 0.00000 0.00857 D84 -3.14037 0.00000 0.00000 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0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 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 0.000025 0.000004 NO Predicted change in Energy=-1.082781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941661 6.658589 2 9 0 -2.021694 10.798227 2.891787 3 9 0 2.340154 9.548757 -0.065743 4 8 0 1.107778 8.410803 4.429554 5 7 0 1.137129 11.162248 5.060788 6 7 0 2.176255 10.890406 5.875288 7 7 0 2.718760 12.534275 4.423070 8 7 0 -0.480997 7.355512 6.489420 9 7 0 3.709334 4.232351 12.048021 10 6 0 3.097585 11.737405 5.457417 11 6 0 1.479988 12.138111 4.199638 12 6 0 -0.086313 10.389860 5.134539 13 6 0 -0.045581 9.171305 4.177167 14 6 0 -1.328656 8.303233 4.362002 15 6 0 -1.298329 7.074214 3.443592 16 6 0 -1.460458 7.856823 5.794842 17 6 0 -2.194796 7.253649 8.031958 18 6 0 -0.875204 7.013567 7.768233 19 6 0 2.936697 4.705286 11.327135 20 6 0 0.108122 6.427772 8.697542 21 6 0 -0.141866 6.379976 10.075014 22 6 0 0.780142 5.813325 10.940733 23 6 0 1.975533 5.291985 10.432136 24 6 0 2.241573 5.342716 9.059772 25 6 0 1.310155 5.908440 8.201741 26 6 0 0.055294 9.666600 2.739413 27 6 0 1.169645 9.361769 1.958929 28 6 0 1.256983 9.855264 0.666161 29 6 0 0.273914 10.652390 0.102191 30 6 0 -0.842608 10.962907 0.872032 31 6 0 -0.929581 10.468183 2.162362 32 1 0 4.074037 11.786678 5.917620 33 1 0 0.802435 12.521192 3.448707 34 1 0 0.991276 7.991001 5.300418 35 1 0 -2.195761 8.921225 4.114656 36 1 0 -2.751491 7.047827 8.933995 37 1 0 -1.055125 6.803933 10.478663 38 1 0 0.585979 5.779360 12.006706 39 1 0 3.170535 4.938139 8.674150 40 1 0 1.505548 5.945713 7.136342 41 1 0 1.963370 8.748344 2.365248 42 1 0 0.385678 11.017538 -0.911554 43 1 0 -1.644741 11.582294 0.488383 44 1 0 -0.932466 11.037358 4.898134 45 1 0 -0.174717 10.048367 6.167509 46 1 0 -0.407998 6.477759 3.652718 47 1 0 -2.184027 6.456666 3.607619 48 1 0 -1.277973 7.380596 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820227 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664645 4.225886 4.798061 0.000000 5 N 5.452998 3.849057 5.507444 2.823077 0.000000 6 N 5.976565 5.150976 6.092844 3.062715 1.347996 7 N 7.640068 5.275471 5.404267 4.427000 2.188767 8 N 2.555762 5.212388 7.465881 2.807292 4.376135 9 N 9.344696 12.640887 13.299703 9.070203 10.171585 10 C 7.251185 5.802717 5.989089 4.010251 2.081228 11 C 6.587540 3.970837 5.063410 3.752896 1.345897 12 C 4.073209 2.990385 5.799839 2.416510 1.448734 13 C 4.022449 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722820 3.833538 5.628264 2.923686 5.025813 16 C 1.735085 4.170679 7.187054 2.960867 4.267566 17 C 1.717396 6.246227 9.560651 5.022281 5.933525 18 C 2.539891 6.278361 8.839508 4.126895 5.347083 19 C 8.189897 11.526693 12.394061 8.040673 9.175942 20 C 3.985000 7.572568 9.566488 4.811179 6.058061 21 C 4.697757 8.640222 10.910388 6.128383 7.046163 22 C 6.072624 9.873452 11.727302 7.017812 7.956894 23 C 6.756355 10.156445 11.333955 6.819898 8.000893 24 C 6.293369 9.272652 10.048658 5.669000 7.146931 25 C 4.977359 7.950273 9.091980 4.531243 6.123563 26 C 5.238770 2.370164 3.619858 2.354003 2.965824 27 C 6.417261 3.621917 2.346136 2.648047 3.586685 28 C 7.574846 4.073367 1.342717 4.033840 4.586428 29 C 7.798155 3.615651 2.348522 4.944301 5.058930 30 C 6.863505 2.344520 3.606829 4.793037 4.637324 31 C 5.543795 1.354142 4.062138 3.677473 3.626829 32 H 8.053033 6.876819 6.619311 4.733874 3.122419 33 H 6.741886 3.354769 4.852970 4.236815 2.134843 34 H 4.181194 4.770744 5.748196 0.973760 3.183630 35 H 2.831891 2.246963 6.200327 3.357537 4.126197 36 H 2.453792 7.148872 10.638364 6.086185 6.859414 37 H 4.418926 8.628402 11.412558 6.622076 7.290697 38 H 6.772908 10.727102 12.768301 8.038034 8.804830 39 H 7.120560 9.733222 9.916304 5.859263 7.478681 40 H 4.917201 7.348780 8.096204 3.682605 5.626356 41 H 6.584179 4.512206 2.586957 2.259941 3.711541 42 H 8.830679 4.506544 2.587024 5.986981 6.021170 43 H 7.284445 2.556015 4.507962 5.759128 5.368624 44 H 4.099404 2.295436 6.129115 3.358713 2.079730 45 H 3.528910 3.834575 6.740001 2.710516 2.046094 46 H 4.207811 4.674341 5.550704 2.576375 5.129767 47 H 3.481412 4.403171 6.597184 3.915381 5.940057 48 H 4.618344 3.532675 4.883506 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464708 6.428672 0.000000 9 N 9.207749 11.315611 7.629617 0.000000 10 C 1.319421 1.359553 5.750849 10.006804 0.000000 11 C 2.202126 1.319630 5.653478 11.360815 2.087867 12 C 2.432791 3.601824 3.346453 10.005902 3.472367 13 C 3.282603 4.360231 2.972071 10.022125 4.254809 14 C 4.611713 5.855512 2.478428 10.051284 5.708334 15 C 5.705191 6.848988 3.166106 10.353216 6.717507 16 C 4.736536 6.420761 1.301190 8.886270 5.995708 17 C 6.081391 8.065489 2.308009 7.753435 7.398758 18 C 5.284366 7.388160 1.381191 6.860738 6.590718 19 C 8.279892 10.440626 6.489054 1.157718 9.161341 20 C 5.670749 7.897843 2.466489 5.386493 6.901268 21 C 6.584479 8.831934 3.731376 4.830817 7.779350 22 C 7.306477 9.560823 4.876782 3.507953 8.398334 23 C 7.221320 9.439916 5.083079 2.596146 8.218897 24 C 6.397036 8.570019 4.250935 3.509539 7.389301 25 C 5.566192 7.756559 2.869545 4.833136 6.686034 26 C 3.978680 4.260553 4.437487 11.381268 4.575075 27 C 4.322946 4.305408 5.222550 11.599600 4.647581 28 C 5.389953 4.840274 6.571125 12.929730 5.466846 29 C 6.083108 5.309308 7.227446 13.990063 6.150513 30 C 5.843918 5.269005 6.685739 13.817499 6.095140 31 C 4.859045 4.763394 5.349147 12.575030 5.355966 32 H 2.099207 2.151594 6.380479 9.735640 1.080589 33 H 3.230347 2.149850 6.130040 12.292402 3.149119 34 H 3.184525 4.939157 1.996286 8.188128 4.300782 35 H 5.108035 6.107517 3.321351 10.945042 6.144378 36 H 6.957283 8.965110 3.350487 7.704954 8.263802 37 H 6.952132 9.151461 4.067914 5.637019 8.172947 38 H 8.139167 10.377339 5.836363 3.485726 9.203241 39 H 6.652196 8.716483 4.893918 3.488759 7.522149 40 H 5.146852 7.227923 2.520396 5.649502 6.236751 41 H 4.117540 4.374759 4.992364 10.825833 4.447745 42 H 7.020225 6.016807 8.302769 15.001201 6.959629 43 H 6.640593 5.952157 7.431853 14.707584 6.870590 44 H 3.261990 3.974657 4.036336 10.907581 4.128459 45 H 2.514258 4.194641 2.729268 9.137413 3.750338 46 H 5.575808 6.859405 2.970296 9.616413 6.573426 47 H 6.619096 7.851090 3.465979 10.531841 7.694373 48 H 6.029975 6.829789 4.171019 11.311905 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756168 2.548380 1.560126 0.000000 15 C 5.825264 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956442 2.519248 1.506547 2.483372 17 C 7.214477 4.761991 4.812062 3.914128 4.678563 18 C 6.674035 4.354084 4.270815 3.670323 4.345715 19 C 10.400485 8.933153 8.942111 8.924771 9.257295 20 C 7.397373 5.332067 5.290027 4.937468 5.477224 21 C 8.384901 6.363219 6.525748 6.143769 6.767210 22 C 9.270116 7.443608 7.596293 7.343458 7.881434 23 C 9.271409 7.635710 7.632736 7.538687 7.920496 24 C 8.389178 6.804423 6.612791 6.601533 6.860792 25 C 7.406380 5.607225 5.355512 5.238507 5.550063 26 C 3.204743 2.505950 1.524018 2.531182 3.008094 27 C 3.581224 3.566356 2.536460 3.624467 3.678047 28 C 4.212670 4.696450 3.806789 4.770070 4.688068 29 C 4.522284 5.052050 4.347542 5.121792 5.142008 30 C 4.224752 4.366845 3.843047 4.414748 4.684286 31 C 3.570039 3.090481 2.553975 3.112023 3.646444 32 H 3.131142 4.457894 5.180791 6.613881 7.562436 33 H 1.081539 2.859105 3.531505 4.813194 5.838048 34 H 4.318457 2.635002 1.931290 2.521943 3.087165 35 H 4.885356 2.765289 2.165576 1.093144 2.160361 36 H 8.138215 5.719111 5.870138 4.950114 5.679516 37 H 8.620116 6.508236 6.806797 6.303671 7.044461 38 H 10.108574 8.302733 8.556041 8.275099 8.863080 39 H 8.644004 7.270294 6.963186 7.082458 7.203632 40 H 6.853515 5.127541 4.644045 4.613845 4.771964 41 H 3.884478 3.816378 2.738217 3.875897 3.821546 42 H 5.345791 6.096884 5.430437 6.173879 6.111708 43 H 4.883266 5.043547 4.687997 5.084986 5.401486 44 H 2.742169 1.091383 2.188267 2.814222 4.237459 45 H 3.313245 1.091540 2.178847 2.763498 4.186623 46 H 5.991928 4.195689 2.767957 2.164035 1.091870 47 H 6.786333 4.711890 3.502371 2.170383 1.092123 48 H 5.787559 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539453 4.938566 3.764853 2.455697 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327928 6.781748 27 C 4.888407 7.255709 6.591166 10.609834 7.425905 28 C 6.138535 8.540383 7.941089 11.958265 8.807422 29 C 6.574915 8.973693 8.563277 12.979130 9.578880 30 C 5.853507 8.176279 7.947071 12.757357 9.094501 31 C 4.505101 6.810738 6.585068 11.495745 7.753085 32 H 6.788922 8.019790 7.120557 8.983457 7.223179 33 H 5.690463 7.598460 7.197688 11.301022 8.072305 34 H 2.504687 4.260992 3.244879 7.134558 3.842408 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736323 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185082 5.878842 4.636388 2.673430 3.405573 40 H 3.774805 4.025589 2.684693 4.598869 2.150006 41 H 4.927424 7.185823 6.345014 9.879731 6.994637 42 H 7.640293 10.040523 9.641593 14.004918 10.652592 43 H 6.486263 8.714658 8.629118 13.629430 9.850479 44 H 3.346440 5.072552 4.942837 9.818229 6.063548 45 H 2.568049 3.920120 3.501858 8.053022 4.426034 46 H 2.756480 4.792953 4.176463 8.557180 5.071404 47 H 2.695911 4.495561 4.397029 9.427623 5.582302 48 H 3.437557 5.712118 5.400469 10.232201 6.522811 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040636 9.090368 9.055527 7.963839 6.747998 27 C 8.745398 9.665193 9.434396 8.229446 7.135679 28 C 10.127237 11.051311 10.803430 9.580460 8.506775 29 C 10.857421 11.880522 11.761684 10.597291 9.443599 30 C 10.304813 11.424984 11.467208 10.398933 9.160058 31 C 8.941140 10.082195 10.179483 9.159743 7.891880 32 H 8.018117 8.471266 8.183252 7.399709 6.885487 33 H 9.083732 10.056164 10.119579 9.224191 8.159510 34 H 5.164899 6.049794 5.881155 4.765439 3.585585 35 H 6.797227 8.069099 8.395333 7.546511 6.170298 36 H 2.925421 4.245400 5.260434 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140749 8.776175 7.516139 6.523526 42 H 11.936916 12.950526 12.805815 11.622190 10.488550 43 H 11.010279 12.182475 12.310670 11.291789 10.020975 44 H 7.008305 8.169244 8.490639 7.734514 6.499921 45 H 5.359736 6.452210 6.740459 6.028831 4.845817 46 H 6.428552 7.414062 7.283392 6.127380 4.895895 47 H 6.782588 7.935662 8.076661 7.110049 5.797915 48 H 7.827489 8.928390 8.918403 7.807368 6.525343 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544910 5.476030 6.264501 7.038945 7.092951 33 H 3.034801 3.512298 3.880251 3.869228 3.431279 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019572 4.063754 36 H 7.287583 8.329536 9.607635 10.007333 9.163347 37 H 8.326097 9.169405 10.532885 11.146665 10.470415 38 H 10.063547 10.683264 12.069433 12.867062 12.364909 39 H 8.202694 8.286511 9.589980 10.701475 10.643130 40 H 5.939800 6.211913 7.563704 8.552719 8.362275 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027793 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349250 3.698025 4.806165 5.522571 5.295059 47 H 4.008992 4.733384 5.660671 5.994464 5.439581 48 H 2.668672 3.179044 3.942080 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393479 0.000000 33 H 2.978156 4.163943 0.000000 34 H 4.435483 4.928642 4.897665 0.000000 35 H 2.794234 7.125437 4.732064 3.525414 0.000000 36 H 7.802128 8.839856 8.525052 5.301016 5.200431 37 H 9.088639 8.481696 9.249750 5.693076 6.803276 38 H 11.008773 9.237499 10.896720 7.073183 8.938335 39 H 9.476061 7.437558 9.508726 5.044920 8.090185 40 H 7.150039 6.496098 7.571654 2.796122 5.628848 41 H 3.371672 5.128911 4.093414 3.183356 4.515383 42 H 3.388311 7.799563 4.631041 6.936517 6.026702 43 H 2.134222 7.888143 3.953950 6.557564 4.531531 44 H 2.794354 5.163904 2.704161 3.625314 2.586072 45 H 4.097226 4.597399 3.802837 2.518758 3.093424 46 H 4.291467 7.307738 6.166835 2.638709 3.062679 47 H 4.444623 8.538647 6.761855 3.911816 2.516202 48 H 3.115902 7.775867 5.644771 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307194 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750641 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872403 10.181835 7.468411 5.552267 42 H 11.069565 12.229776 13.941308 11.687611 9.578420 43 H 9.649594 11.089910 13.089000 11.590448 9.267725 44 H 5.959311 7.005658 8.971288 8.263982 6.072753 45 H 4.826640 5.466949 7.273191 6.602151 4.538028 46 H 5.805930 6.864306 8.441852 6.355401 4.010033 47 H 5.389041 6.971819 8.869968 7.526421 5.130879 48 H 6.710900 8.106944 9.920529 8.073317 5.681910 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500022 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486300 6.131788 4.755636 4.373538 47 H 4.898589 6.915769 6.024328 4.920830 4.846718 48 H 3.518230 5.189464 4.628739 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459302852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000042 -0.000012 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2765 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000089 -0.000003568 -0.000001703 2 9 -0.000001099 -0.000001540 -0.000000379 3 9 0.000001622 0.000003789 0.000001252 4 8 0.000000547 0.000001072 0.000000425 5 7 -0.000002487 0.000000957 0.000001192 6 7 -0.000002552 0.000001788 0.000001850 7 7 -0.000003521 0.000002722 0.000002338 8 7 0.000000620 -0.000001296 -0.000000904 9 7 0.000001112 0.000001233 0.000000151 10 6 -0.000003312 0.000002717 0.000002306 11 6 -0.000002930 0.000001528 0.000001588 12 6 -0.000001764 -0.000000416 0.000000415 13 6 0.000000027 0.000000158 -0.000000044 14 6 0.000000723 -0.000001371 -0.000000834 15 6 0.000002447 -0.000001002 -0.000001258 16 6 0.000000494 -0.000001905 -0.000001037 17 6 0.000000027 -0.000003304 -0.000001554 18 6 0.000000450 -0.000001919 -0.000001045 19 6 0.000001390 0.000000588 0.000000320 20 6 0.000000625 -0.000001269 -0.000000757 21 6 -0.000000034 -0.000001935 -0.000000975 22 6 -0.000000093 -0.000001207 -0.000000588 23 6 0.000000735 0.000000113 -0.000000325 24 6 0.000001493 0.000000765 -0.000000397 25 6 0.000001253 0.000000149 -0.000000399 26 6 0.000000204 0.000000594 0.000000185 27 6 0.000000723 0.000002019 0.000000704 28 6 0.000000883 0.000002433 0.000000958 29 6 0.000000431 0.000001648 0.000000621 30 6 -0.000000313 0.000000281 0.000000199 31 6 -0.000000250 -0.000000330 0.000000114 32 1 -0.000003509 0.000003621 0.000002828 33 1 -0.000003021 0.000001075 0.000001486 34 1 0.000000644 0.000000728 0.000000095 35 1 0.000000226 -0.000002126 -0.000001064 36 1 -0.000000154 -0.000004180 -0.000001917 37 1 -0.000000632 -0.000002992 -0.000001197 38 1 -0.000000327 -0.000001863 -0.000000725 39 1 0.000002122 0.000001763 0.000000199 40 1 0.000001792 0.000000632 -0.000000239 41 1 0.000001225 0.000002664 0.000000825 42 1 0.000000504 0.000002090 0.000000806 43 1 -0.000000750 -0.000000389 0.000000018 44 1 -0.000002211 -0.000001093 0.000000220 45 1 -0.000001848 -0.000000697 0.000000221 46 1 0.000002866 -0.000000149 -0.000001015 47 1 0.000002937 -0.000001931 -0.000001851 48 1 0.000002593 -0.000000647 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004180 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000088 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 73 77 96 105 108 110 112 147 DE= -1.55D-11 DEPred=-1.08D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00086 0.00199 0.00308 0.00392 0.00440 Eigenvalues --- 0.00714 0.00887 0.00986 0.01393 0.01618 Eigenvalues --- 0.01708 0.01834 0.01915 0.02044 0.02106 Eigenvalues --- 0.02150 0.02153 0.02184 0.02201 0.02206 Eigenvalues --- 0.02210 0.02218 0.02233 0.02237 0.02254 Eigenvalues --- 0.02263 0.02280 0.02308 0.02341 0.02409 Eigenvalues --- 0.02514 0.02993 0.03390 0.04349 0.04487 Eigenvalues --- 0.04614 0.05032 0.05175 0.05409 0.05546 Eigenvalues --- 0.05665 0.05858 0.06551 0.06848 0.07201 Eigenvalues --- 0.07879 0.08494 0.08821 0.09635 0.12410 Eigenvalues --- 0.14558 0.15208 0.15622 0.15724 0.15911 Eigenvalues --- 0.15948 0.15970 0.15994 0.15998 0.16002 Eigenvalues --- 0.16016 0.16023 0.16146 0.17254 0.17693 Eigenvalues --- 0.18837 0.19408 0.19848 0.21988 0.22098 Eigenvalues --- 0.22485 0.22800 0.22943 0.23716 0.24255 Eigenvalues --- 0.24390 0.24535 0.24596 0.24881 0.24991 Eigenvalues --- 0.25266 0.25622 0.25895 0.26565 0.27603 Eigenvalues --- 0.28900 0.29255 0.29996 0.30503 0.31472 Eigenvalues --- 0.32961 0.33709 0.34237 0.34371 0.34578 Eigenvalues --- 0.34635 0.34780 0.34937 0.35234 0.35421 Eigenvalues --- 0.35466 0.35504 0.35506 0.35572 0.35686 Eigenvalues --- 0.35707 0.35965 0.36120 0.36303 0.36613 Eigenvalues --- 0.38261 0.39269 0.40518 0.42506 0.42643 Eigenvalues --- 0.43293 0.43807 0.45168 0.45841 0.46242 Eigenvalues --- 0.46656 0.46984 0.47166 0.47410 0.48005 Eigenvalues --- 0.48201 0.49419 0.49791 0.50911 0.53094 Eigenvalues --- 0.53563 0.54062 0.55674 0.57505 0.60697 Eigenvalues --- 0.64689 0.71621 1.29224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.01877298D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23608 0.76392 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 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94492 0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 -0.00000 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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 0.000020 0.000004 NO Predicted change in Energy=-4.258805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962864 7.941699 6.658604 2 9 0 -2.021701 10.798213 2.891775 3 9 0 2.340164 9.548759 -0.065737 4 8 0 1.107782 8.410817 4.429563 5 7 0 1.137116 11.162263 5.060785 6 7 0 2.176236 10.890435 5.875299 7 7 0 2.718748 12.534288 4.423065 8 7 0 -0.480995 7.355509 6.489420 9 7 0 3.709323 4.232303 12.048005 10 6 0 3.097566 11.737432 5.457426 11 6 0 1.479980 12.138116 4.199627 12 6 0 -0.086323 10.389870 5.134534 13 6 0 -0.045581 9.171311 4.177168 14 6 0 -1.328651 8.303232 4.362004 15 6 0 -1.298313 7.074208 3.443601 16 6 0 -1.460453 7.856831 5.794846 17 6 0 -2.194784 7.253684 8.031972 18 6 0 -0.875198 7.013579 7.768239 19 6 0 2.936690 4.705249 11.327123 20 6 0 0.108125 6.427772 8.697544 21 6 0 -0.141857 6.379981 10.075017 22 6 0 0.780148 5.813318 10.940731 23 6 0 1.975529 5.291961 10.432129 24 6 0 2.241563 5.342686 9.059763 25 6 0 1.310148 5.908422 8.201736 26 6 0 0.055296 9.666600 2.739412 27 6 0 1.169651 9.361772 1.958933 28 6 0 1.256989 9.855262 0.666162 29 6 0 0.273916 10.652379 0.102186 30 6 0 -0.842610 10.962891 0.872022 31 6 0 -0.929583 10.468173 2.162354 32 1 0 4.074013 11.786715 5.917638 33 1 0 0.802433 12.521186 3.448684 34 1 0 0.991277 7.991012 5.300424 35 1 0 -2.195759 8.921216 4.114652 36 1 0 -2.751476 7.047877 8.934014 37 1 0 -1.055107 6.803951 10.478671 38 1 0 0.585991 5.779357 12.006706 39 1 0 3.170517 4.938095 8.674137 40 1 0 1.505535 5.945692 7.136336 41 1 0 1.963378 8.748354 2.365257 42 1 0 0.385681 11.017523 -0.911560 43 1 0 -1.644746 11.582272 0.488368 44 1 0 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6.246220 9.560649 5.022275 5.933506 18 C 2.539891 6.278362 8.839507 4.126893 5.347082 19 C 8.189897 11.526706 12.394059 8.040676 9.175974 20 C 3.985000 7.572573 9.566486 4.811179 6.058072 21 C 4.697757 8.640228 10.910384 6.128380 7.046170 22 C 6.072624 9.873461 11.727298 7.017810 7.956909 23 C 6.756355 10.156456 11.333953 6.819901 8.000920 24 C 6.293369 9.272662 10.048658 5.669007 7.146964 25 C 4.977359 7.950280 9.091980 4.531250 6.123590 26 C 5.238763 2.370164 3.619858 2.354003 2.965825 27 C 6.417257 3.621917 2.346136 2.648048 3.586685 28 C 7.574842 4.073366 1.342717 4.033841 4.586429 29 C 7.798150 3.615651 2.348522 4.944302 5.058932 30 C 6.863498 2.344520 3.606829 4.793038 4.637327 31 C 5.543786 1.354142 4.062138 3.677473 3.626831 32 H 8.053000 6.876824 6.619324 4.733876 3.122419 33 H 6.741865 3.354775 4.852947 4.236802 2.134843 34 H 4.181186 4.770744 5.748196 0.973760 3.183634 35 H 2.831889 2.246962 6.200327 3.357538 4.126198 36 H 2.453792 7.148863 10.638362 6.086178 6.859389 37 H 4.418927 8.628407 11.412553 6.622070 7.290693 38 H 6.772908 10.727112 12.768296 8.038031 8.804841 39 H 7.120560 9.733233 9.916305 5.859273 7.478723 40 H 4.917200 7.348786 8.096206 3.682617 5.626389 41 H 6.584176 4.512205 2.586957 2.259941 3.711541 42 H 8.830675 4.506544 2.587024 5.986981 6.021172 43 H 7.284437 2.556015 4.507962 5.759128 5.368628 44 H 4.099377 2.295437 6.129114 3.358713 2.079731 45 H 3.528878 3.834574 6.740002 2.710516 2.046093 46 H 4.207827 4.674342 5.550708 2.576376 5.129766 47 H 3.481439 4.403170 6.597186 3.915381 5.940056 48 H 4.618359 3.532676 4.883507 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464720 6.428680 0.000000 9 N 9.207789 11.315649 7.629616 0.000000 10 C 1.319421 1.359553 5.750858 10.006846 0.000000 11 C 2.202126 1.319630 5.653487 11.360850 2.087867 12 C 2.432790 3.601824 3.346466 10.005931 3.472366 13 C 3.282606 4.360228 2.972076 10.022135 4.254810 14 C 4.611715 5.855510 2.478427 10.051282 5.708334 15 C 5.705194 6.848985 3.166094 10.353193 6.717507 16 C 4.736531 6.420756 1.301190 8.886270 5.995703 17 C 6.081366 8.065468 2.308009 7.753435 7.398733 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279928 10.440660 6.489053 1.157718 9.161377 20 C 5.670759 7.897851 2.466489 5.386493 6.901276 21 C 6.584480 8.831937 3.731377 4.830817 7.779350 22 C 7.306489 9.560836 4.876782 3.507953 8.398345 23 C 7.221350 9.439943 5.083079 2.596146 8.218926 24 C 6.397077 8.570053 4.250934 3.509539 7.389341 25 C 5.566226 7.756585 2.869543 4.833136 6.686065 26 C 3.978687 4.260552 4.437490 11.381275 4.575080 27 C 4.322956 4.305404 5.222551 11.599602 4.647587 28 C 5.389963 4.840272 6.571125 12.929732 5.466854 29 C 6.083118 5.309310 7.227448 13.990068 6.150522 30 C 5.843925 5.269010 6.685741 13.817508 6.095148 31 C 4.859051 4.763398 5.349150 12.575040 5.355973 32 H 2.099207 2.151594 6.380488 9.735685 1.080589 33 H 3.230348 2.149850 6.130048 12.292434 3.149119 34 H 3.184535 4.939157 1.996287 8.188133 4.300787 35 H 5.108036 6.107518 3.321352 10.945045 6.144379 36 H 6.957251 8.965083 3.350487 7.704955 8.263770 37 H 6.952119 9.151453 4.067916 5.637019 8.172933 38 H 8.139173 10.377348 5.836364 3.485727 9.203246 39 H 6.652251 8.716528 4.893916 3.488759 7.522203 40 H 5.146896 7.227954 2.520394 5.649503 6.236791 41 H 4.117549 4.374751 4.992364 10.825833 4.447749 42 H 7.020235 6.016810 8.302770 15.001205 6.959639 43 H 6.640600 5.952164 7.431856 14.707594 6.870599 44 H 3.261988 3.974659 4.036350 10.907612 4.128459 45 H 2.514255 4.194641 2.729285 9.137447 3.750336 46 H 5.575811 6.859400 2.970280 9.616384 6.573426 47 H 6.619098 7.851087 3.465965 10.531812 7.694373 48 H 6.029979 6.829787 4.171009 11.311882 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956440 2.519246 1.506546 2.483373 17 C 7.214460 4.761976 4.812055 3.914128 4.678570 18 C 6.674035 4.354087 4.270815 3.670322 4.345710 19 C 10.400516 8.933179 8.942120 8.924769 9.257275 20 C 7.397383 5.332079 5.290031 4.937467 5.477213 21 C 8.384908 6.363228 6.525750 6.143768 6.767201 22 C 9.270131 7.443623 7.596297 7.343457 7.881421 23 C 9.271435 7.635733 7.632744 7.538685 7.920477 24 C 8.389208 6.804450 6.612800 6.601530 6.860770 25 C 7.406404 5.607249 5.355520 5.238503 5.550043 26 C 3.204739 2.505950 1.524018 2.531183 3.008095 27 C 3.581215 3.566356 2.536460 3.624468 3.678048 28 C 4.212662 4.696449 3.806789 4.770071 4.688070 29 C 4.522281 5.052049 4.347542 5.121793 5.142010 30 C 4.224752 4.366845 3.843046 4.414748 4.684287 31 C 3.570040 3.090481 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180794 6.613881 7.562438 33 H 1.081539 2.859105 3.531498 4.813191 5.838041 34 H 4.318456 2.635007 1.931291 2.521940 3.087158 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138193 5.719092 5.870130 4.950114 5.679525 37 H 8.620115 6.508238 6.806796 6.303672 7.044458 38 H 10.108586 8.302745 8.556044 8.275099 8.863069 39 H 8.644042 7.270326 6.963199 7.082454 7.203605 40 H 6.853542 5.127567 4.644056 4.613840 4.771939 41 H 3.884465 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096883 5.430437 6.173879 6.111710 43 H 4.883269 5.043547 4.687996 5.084985 5.401487 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991922 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236683 5.761375 10.327934 6.781750 27 C 4.888407 7.255705 6.591165 10.609836 7.425905 28 C 6.138535 8.540380 7.941088 11.958266 8.807421 29 C 6.574914 8.973689 8.563276 12.979134 9.578881 30 C 5.853506 8.176275 7.947071 12.757364 9.094504 31 C 4.505100 6.810733 6.585068 11.495754 7.753088 32 H 6.788916 8.019763 7.120551 8.983496 7.223186 33 H 5.690460 7.598448 7.197690 11.301050 8.072316 34 H 2.504683 4.260985 3.244875 7.134562 3.842408 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736322 2.724473 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405573 40 H 3.774802 4.025589 2.684692 4.598869 2.150006 41 H 4.927425 7.185820 6.345012 9.879731 6.994635 42 H 7.640292 10.040520 9.641592 14.004922 10.652593 43 H 6.486261 8.714653 8.629119 13.629440 9.850482 44 H 3.346439 5.072539 4.942842 9.818258 6.063562 45 H 2.568045 3.920101 3.501862 8.053053 4.426050 46 H 2.756480 4.792959 4.176455 8.557153 5.071388 47 H 2.695912 4.495573 4.397024 9.427596 5.582288 48 H 3.437557 5.712124 5.400464 10.232180 6.522800 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040637 9.090371 9.055532 7.963846 6.748003 27 C 8.745396 9.665192 9.434397 8.229449 7.135682 28 C 10.127235 11.051310 10.803431 9.580463 8.506777 29 C 10.857421 11.880523 11.761687 10.597295 9.443602 30 C 10.304816 11.424988 11.467214 10.398939 9.160062 31 C 8.941144 10.082200 10.179490 9.159751 7.891886 32 H 8.018113 8.471274 8.183282 7.399752 6.885520 33 H 9.083742 10.056180 10.119602 9.224216 8.159530 34 H 5.164896 6.049793 5.881158 4.765446 3.585592 35 H 6.797230 8.069102 8.395335 7.546511 6.170298 36 H 2.925421 4.245400 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335562 9.140746 8.776174 7.516141 6.523528 42 H 11.936916 12.950528 12.805818 11.622193 10.488552 43 H 11.010284 12.182481 12.310678 11.291796 10.020979 44 H 7.008318 8.169263 8.490664 7.734542 6.499944 45 H 5.359748 6.452228 6.740487 6.028864 4.845846 46 H 6.428538 7.414043 7.283367 6.127351 4.895869 47 H 6.782578 7.935647 8.076637 7.110019 5.797889 48 H 7.827481 8.928377 8.918384 7.807346 6.525323 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544917 5.476040 6.264513 7.038958 7.092962 33 H 3.034789 3.512279 3.880231 3.869213 3.431273 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019571 4.063754 36 H 7.287577 8.329532 9.607631 10.007328 9.163341 37 H 8.326096 9.169402 10.532882 11.146664 10.470417 38 H 10.063550 10.683262 12.069431 12.867063 12.364914 39 H 8.202702 8.286516 9.589984 10.701480 10.643137 40 H 5.939806 6.211918 7.563707 8.552722 8.362279 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349251 3.698028 4.806169 5.522574 5.295061 47 H 4.008993 4.733385 5.660673 5.994466 5.439582 48 H 2.668673 3.179045 3.942082 4.286196 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928648 4.897660 0.000000 35 H 2.794233 7.125439 4.732065 3.525413 0.000000 36 H 7.802121 8.839820 8.525035 5.301008 5.200430 37 H 9.088641 8.481676 9.249753 5.693069 6.803281 38 H 11.008779 9.237500 10.896735 7.073181 8.938340 39 H 9.476070 7.437620 9.508756 5.044931 8.090184 40 H 7.150044 6.496142 7.571674 2.796135 5.628845 41 H 3.371672 5.128920 4.093393 3.183356 4.515383 42 H 3.388311 7.799576 4.631027 6.936517 6.026702 43 H 2.134222 7.888154 3.953949 6.557564 4.531530 44 H 2.794354 5.163903 2.704167 3.625319 2.586074 45 H 4.097226 4.597396 3.802840 2.518764 3.093423 46 H 4.291469 7.307740 6.166826 2.638700 3.062679 47 H 4.444623 8.538648 6.761850 3.911808 2.516202 48 H 3.115903 7.775872 5.644763 3.736520 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307192 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750642 4.297057 4.959206 2.480373 0.000000 41 H 8.262569 8.872397 10.181830 7.468415 5.552273 42 H 11.069561 12.229776 13.941309 11.687615 9.578423 43 H 9.649587 11.089913 13.089007 11.590456 9.267728 44 H 5.959293 7.005664 8.971306 8.264014 6.072777 45 H 4.826617 5.466950 7.273206 6.602190 4.538060 46 H 5.805939 6.864298 8.441835 6.355368 4.010002 47 H 5.389058 6.971818 8.869956 7.526385 5.130847 48 H 6.710909 8.106941 9.920518 8.073290 5.681886 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526548 6.486303 6.131790 4.755636 4.373537 47 H 4.898591 6.915771 6.024329 4.920831 4.846717 48 H 3.518230 5.189467 4.628741 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458691382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000027 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000003694 -0.000001744 2 9 -0.000001036 -0.000001542 -0.000000387 3 9 0.000001561 0.000003769 0.000001292 4 8 0.000000629 0.000001105 0.000000279 5 7 -0.000002419 0.000000937 0.000001229 6 7 -0.000002603 0.000001691 0.000001603 7 7 -0.000003487 0.000002710 0.000002400 8 7 0.000000684 -0.000001155 -0.000000662 9 7 0.000001186 0.000001285 0.000000225 10 6 -0.000003222 0.000002769 0.000002311 11 6 -0.000003059 0.000001543 0.000001748 12 6 -0.000001675 -0.000000277 0.000000397 13 6 -0.000000069 0.000000015 0.000000068 14 6 0.000000744 -0.000001319 -0.000000893 15 6 0.000002411 -0.000000991 -0.000001224 16 6 0.000000538 -0.000001891 -0.000001048 17 6 0.000000077 -0.000003393 -0.000001613 18 6 0.000000456 -0.000001920 -0.000001112 19 6 0.000001063 0.000000703 0.000000016 20 6 0.000000547 -0.000001260 -0.000000757 21 6 -0.000000043 -0.000001955 -0.000000963 22 6 0.000000125 -0.000001315 -0.000000647 23 6 0.000000881 0.000000067 -0.000000272 24 6 0.000001502 0.000000762 -0.000000114 25 6 0.000001295 0.000000115 -0.000000366 26 6 0.000000099 0.000000584 0.000000275 27 6 0.000000878 0.000001931 0.000000622 28 6 0.000000934 0.000002483 0.000000812 29 6 0.000000377 0.000001647 0.000000690 30 6 -0.000000229 0.000000279 0.000000213 31 6 -0.000000475 -0.000000142 -0.000000013 32 1 -0.000003474 0.000003590 0.000002806 33 1 -0.000003058 0.000001122 0.000001495 34 1 0.000000604 0.000000697 0.000000165 35 1 0.000000226 -0.000002090 -0.000001069 36 1 -0.000000165 -0.000004203 -0.000001939 37 1 -0.000000647 -0.000003011 -0.000001206 38 1 -0.000000344 -0.000001853 -0.000000753 39 1 0.000002073 0.000001822 0.000000201 40 1 0.000001791 0.000000643 -0.000000266 41 1 0.000001245 0.000002600 0.000000855 42 1 0.000000515 0.000002085 0.000000833 43 1 -0.000000700 -0.000000395 0.000000054 44 1 -0.000002266 -0.000001086 0.000000201 45 1 -0.000001857 -0.000000745 0.000000247 46 1 0.000002900 -0.000000167 -0.000001005 47 1 0.000002933 -0.000001929 -0.000001848 48 1 0.000002591 -0.000000623 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004203 RMS 0.000001582 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 0.000000031 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 73 77 96 105 108 110 112 148 DE= 2.73D-11 DEPred=-4.26D-11 R=-6.41D-01 Trust test=-6.41D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00221 0.00352 0.00379 0.00432 Eigenvalues --- 0.00732 0.00902 0.00993 0.01413 0.01623 Eigenvalues --- 0.01713 0.01836 0.01922 0.02045 0.02106 Eigenvalues --- 0.02151 0.02154 0.02184 0.02198 0.02205 Eigenvalues --- 0.02210 0.02217 0.02232 0.02236 0.02255 Eigenvalues --- 0.02266 0.02280 0.02303 0.02357 0.02408 Eigenvalues --- 0.02512 0.02956 0.03445 0.04441 0.04482 Eigenvalues --- 0.04722 0.04949 0.05192 0.05445 0.05540 Eigenvalues --- 0.05664 0.05847 0.06604 0.06875 0.07228 Eigenvalues --- 0.07711 0.08482 0.08775 0.09582 0.12388 Eigenvalues --- 0.14495 0.15238 0.15640 0.15702 0.15911 Eigenvalues --- 0.15951 0.15968 0.15994 0.15996 0.16000 Eigenvalues --- 0.16010 0.16024 0.16134 0.17228 0.17659 Eigenvalues --- 0.18817 0.19694 0.19738 0.21990 0.22127 Eigenvalues --- 0.22592 0.22810 0.22953 0.23658 0.24266 Eigenvalues --- 0.24371 0.24568 0.24594 0.24860 0.24989 Eigenvalues --- 0.25239 0.25598 0.25905 0.26477 0.27619 Eigenvalues --- 0.28900 0.29203 0.29957 0.30497 0.31395 Eigenvalues --- 0.33056 0.33835 0.34291 0.34460 0.34581 Eigenvalues --- 0.34635 0.34793 0.34958 0.35233 0.35424 Eigenvalues --- 0.35457 0.35488 0.35512 0.35570 0.35664 Eigenvalues --- 0.35687 0.35965 0.36116 0.36312 0.36539 Eigenvalues --- 0.38472 0.39494 0.40392 0.42550 0.42711 Eigenvalues --- 0.43385 0.43667 0.45173 0.45842 0.46232 Eigenvalues --- 0.46617 0.47013 0.47138 0.47164 0.47985 Eigenvalues --- 0.48167 0.49179 0.49855 0.50705 0.52845 Eigenvalues --- 0.53466 0.54110 0.55883 0.57890 0.60703 Eigenvalues --- 0.64918 0.70511 1.29422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.13438951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79472 0.20528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 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-0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 0.00000 0.00000 -3.13442 D99 3.13820 0.00000 0.00000 -0.00000 0.00000 3.13820 D100 0.00401 -0.00000 -0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 0.00000 0.00000 -3.10955 D102 0.02514 0.00000 -0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 -0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 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 0.000010 0.000004 NO Predicted change in Energy=-4.465759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941690 6.658601 2 9 0 -2.021700 10.798217 2.891777 3 9 0 2.340160 9.548754 -0.065740 4 8 0 1.107780 8.410815 4.429561 5 7 0 1.137121 11.162259 5.060785 6 7 0 2.176240 10.890429 5.875300 7 7 0 2.718758 12.534278 4.423064 8 7 0 -0.480995 7.355512 6.489422 9 7 0 3.709327 4.232313 12.048008 10 6 0 3.097573 11.737422 5.457426 11 6 0 1.479988 12.138111 4.199626 12 6 0 -0.086320 10.389870 5.134534 13 6 0 -0.045582 9.171311 4.177168 14 6 0 -1.328653 8.303234 4.362005 15 6 0 -1.298320 7.074211 3.443601 16 6 0 -1.460454 7.856831 5.794847 17 6 0 -2.194787 7.253675 8.031969 18 6 0 -0.875199 7.013577 7.768239 19 6 0 2.936692 4.705258 11.327126 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141865 6.379968 10.075015 22 6 0 0.780141 5.813307 10.940731 23 6 0 1.975530 5.291967 10.432131 24 6 0 2.241572 5.342707 9.059767 25 6 0 1.310156 5.908440 8.201740 26 6 0 0.055294 9.666600 2.739411 27 6 0 1.169648 9.361770 1.958931 28 6 0 1.256986 9.855260 0.666161 29 6 0 0.273914 10.652379 0.102186 30 6 0 -0.842611 10.962893 0.872023 31 6 0 -0.929584 10.468175 2.162355 32 1 0 4.074020 11.786702 5.917638 33 1 0 0.802443 12.521182 3.448682 34 1 0 0.991276 7.991012 5.300423 35 1 0 -2.195760 8.921221 4.114655 36 1 0 -2.751481 7.047864 8.934010 37 1 0 -1.055122 6.803924 10.478668 38 1 0 0.585978 5.779335 12.006703 39 1 0 3.170533 4.938129 8.674143 40 1 0 1.505549 5.945721 7.136341 41 1 0 1.963375 8.748350 2.365255 42 1 0 0.385678 11.017523 -0.911561 43 1 0 -1.644746 11.582276 0.488369 44 1 0 -0.932474 11.037365 4.898123 45 1 0 -0.174728 10.048382 6.167505 46 1 0 -0.407987 6.477761 3.652731 47 1 0 -2.184016 6.456661 3.607630 48 1 0 -1.277963 7.380588 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664640 4.225886 4.798062 0.000000 5 N 5.452980 3.849061 5.507446 2.823075 0.000000 6 N 5.976541 5.150981 6.092857 3.062719 1.347996 7 N 7.640050 5.275480 5.404262 4.426990 2.188767 8 N 2.555761 5.212392 7.465880 2.807293 4.376143 9 N 9.344697 12.640899 13.299702 9.070207 10.171612 10 C 7.251162 5.802724 5.989098 4.010249 2.081228 11 C 6.587524 3.970844 5.063399 3.752885 1.345897 12 C 4.073192 2.990385 5.799838 2.416510 1.448734 13 C 4.022442 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439743 3.839578 15 C 3.722830 3.833537 5.628265 2.923687 5.025813 16 C 1.735085 4.170679 7.187054 2.960866 4.267563 17 C 1.717396 6.246224 9.560650 5.022277 5.933513 18 C 2.539891 6.278363 8.839507 4.126893 5.347083 19 C 8.189898 11.526705 12.394059 8.040676 9.175966 20 C 3.985000 7.572573 9.566486 4.811179 6.058070 21 C 4.697757 8.640233 10.910388 6.128385 7.046178 22 C 6.072624 9.873464 11.727302 7.017815 7.956914 23 C 6.756355 10.156455 11.333953 6.819901 8.000913 24 C 6.293370 9.272658 10.048653 5.669002 7.146947 25 C 4.977360 7.950276 9.091975 4.531243 6.123573 26 C 5.238765 2.370164 3.619858 2.354003 2.965826 27 C 6.417259 3.621917 2.346136 2.648047 3.586686 28 C 7.574844 4.073366 1.342717 4.033840 4.586430 29 C 7.798152 3.615651 2.348522 4.944301 5.058934 30 C 6.863501 2.344520 3.606829 4.793037 4.637328 31 C 5.543789 1.354142 4.062138 3.677473 3.626833 32 H 8.053008 6.876826 6.619327 4.733874 3.122419 33 H 6.741876 3.354778 4.852943 4.236800 2.134843 34 H 4.181188 4.770744 5.748196 0.973760 3.183631 35 H 2.831890 2.246963 6.200328 3.357537 4.126198 36 H 2.453792 7.148868 10.638362 6.086180 6.859398 37 H 4.418927 8.628416 11.412561 6.622079 7.290711 38 H 6.772908 10.727117 12.768303 8.038038 8.804852 39 H 7.120561 9.733225 9.916297 5.859264 7.478698 40 H 4.917202 7.348777 8.096196 3.682603 5.626362 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830677 4.506544 2.587024 5.986981 6.021173 43 H 7.284440 2.556015 4.507962 5.759128 5.368629 44 H 4.099389 2.295436 6.129113 3.358713 2.079731 45 H 3.528888 3.834573 6.740002 2.710517 2.046093 46 H 4.207821 4.674341 5.550706 2.576376 5.129766 47 H 3.481429 4.403170 6.597185 3.915381 5.940056 48 H 4.618353 3.532674 4.883507 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464714 6.428675 0.000000 9 N 9.207779 11.315636 7.629617 0.000000 10 C 1.319421 1.359553 5.750852 10.006832 0.000000 11 C 2.202126 1.319630 5.653483 11.360840 2.087867 12 C 2.432790 3.601824 3.346463 10.005927 3.472366 13 C 3.282607 4.360227 2.972075 10.022134 4.254810 14 C 4.611714 5.855510 2.478428 10.051283 5.708333 15 C 5.705194 6.848984 3.166098 10.353199 6.717507 16 C 4.736531 6.420756 1.301190 8.886270 5.995702 17 C 6.081371 8.065475 2.308009 7.753436 7.398739 18 C 5.284361 7.388157 1.381191 6.860739 6.590712 19 C 8.279918 10.440648 6.489054 1.157718 9.161365 20 C 5.670755 7.897847 2.466489 5.386493 6.901271 21 C 6.584488 8.831945 3.731378 4.830817 7.779358 22 C 7.306493 9.560840 4.876783 3.507953 8.398349 23 C 7.221341 9.439933 5.083079 2.596146 8.218915 24 C 6.397055 8.570030 4.250933 3.509539 7.389316 25 C 5.566204 7.756563 2.869542 4.833136 6.686041 26 C 3.978689 4.260552 4.437489 11.381274 4.575081 27 C 4.322958 4.305403 5.222551 11.599602 4.647589 28 C 5.389966 4.840272 6.571125 12.929732 5.466856 29 C 6.083120 5.309312 7.227448 13.990067 6.150525 30 C 5.843928 5.269012 6.685741 13.817507 6.095151 31 C 4.859053 4.763400 5.349150 12.575039 5.355975 32 H 2.099207 2.151594 6.380481 9.735669 1.080589 33 H 3.230348 2.149850 6.130045 12.292426 3.149119 34 H 3.184531 4.939152 1.996287 8.188133 4.300782 35 H 5.108036 6.107518 3.321352 10.945045 6.144379 36 H 6.957258 8.965093 3.350487 7.704956 8.263778 37 H 6.952137 9.151473 4.067918 5.637019 8.172952 38 H 8.139184 10.377360 5.836365 3.485727 9.203258 39 H 6.652219 8.716493 4.893915 3.488759 7.522166 40 H 5.146862 7.227921 2.520392 5.649503 6.236755 41 H 4.117551 4.374749 4.992364 10.825833 4.447750 42 H 7.020238 6.016812 8.302770 15.001205 6.959642 43 H 6.640602 5.952167 7.431855 14.707593 6.870602 44 H 3.261988 3.974660 4.036348 10.907608 4.128459 45 H 2.514254 4.194641 2.729281 9.137442 3.750336 46 H 5.575812 6.859398 2.970285 9.616392 6.573425 47 H 6.619098 7.851086 3.465969 10.531819 7.694373 48 H 6.029980 6.829787 4.171012 11.311889 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956441 2.519247 1.506547 2.483372 17 C 7.214468 4.761983 4.812058 3.914128 4.678566 18 C 6.674036 4.354088 4.270816 3.670322 4.345711 19 C 10.400507 8.933175 8.942119 8.924770 9.257280 20 C 7.397380 5.332079 5.290031 4.937468 5.477215 21 C 8.384916 6.363235 6.525755 6.143770 6.767202 22 C 9.270136 7.443628 7.596301 7.343458 7.881423 23 C 9.271427 7.635730 7.632743 7.538686 7.920483 24 C 8.389189 6.804439 6.612795 6.601530 6.860777 25 C 7.406386 5.607237 5.355514 5.238503 5.550050 26 C 3.204739 2.505950 1.524018 2.531182 3.008094 27 C 3.581214 3.566356 2.536460 3.624468 3.678047 28 C 4.212661 4.696449 3.806789 4.770071 4.688069 29 C 4.522281 5.052049 4.347541 5.121792 5.142009 30 C 4.224754 4.366844 3.843046 4.414748 4.684286 31 C 3.570041 3.090481 2.553975 3.112023 3.646443 32 H 3.131142 4.457894 5.180794 6.613881 7.562438 33 H 1.081539 2.859105 3.531497 4.813191 5.838041 34 H 4.318451 2.635005 1.931291 2.521940 3.087161 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138202 5.719100 5.870133 4.950113 5.679521 37 H 8.620133 6.508253 6.806805 6.303675 7.044456 38 H 10.108598 8.302755 8.556050 8.275101 8.863070 39 H 8.644014 7.270310 6.963190 7.082453 7.203615 40 H 6.853513 5.127548 4.644044 4.613839 4.771949 41 H 3.884463 3.816378 2.738217 3.875898 3.821547 42 H 5.345789 6.096883 5.430436 6.173879 6.111709 43 H 4.883271 5.043547 4.687996 5.084986 5.401486 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991920 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761376 10.327934 6.781750 27 C 4.888407 7.255706 6.591165 10.609836 7.425905 28 C 6.138535 8.540381 7.941089 11.958266 8.807421 29 C 6.574915 8.973691 8.563277 12.979134 9.578881 30 C 5.853507 8.176277 7.947072 12.757364 9.094504 31 C 4.505101 6.810735 6.585069 11.495753 7.753089 32 H 6.788915 8.019768 7.120549 8.983481 7.223180 33 H 5.690462 7.598456 7.197691 11.301043 8.072314 34 H 2.504684 4.260987 3.244877 7.134562 3.842409 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736320 2.724473 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405574 40 H 3.774801 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879731 6.994635 42 H 7.640293 10.040522 9.641593 14.004921 10.652593 43 H 6.486262 8.714656 8.629120 13.629439 9.850482 44 H 3.346442 5.072548 4.942845 9.818255 6.063562 45 H 2.568046 3.920109 3.501864 8.053049 4.426049 46 H 2.756480 4.792956 4.176457 8.557160 5.071392 47 H 2.695911 4.495567 4.397025 9.427603 5.582291 48 H 3.437557 5.712121 5.400465 10.232186 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040641 9.090374 9.055532 7.963841 6.747998 27 C 8.745400 9.665196 9.434397 8.229444 7.135677 28 C 10.127240 11.051314 10.803431 9.580458 8.506772 29 C 10.857426 11.880527 11.761687 10.597290 9.443597 30 C 10.304820 11.424992 11.467214 10.398934 9.160057 31 C 8.941148 10.082204 10.179490 9.159746 7.891881 32 H 8.018120 8.471278 8.183269 7.399724 6.885494 33 H 9.083750 10.056185 10.119597 9.224200 8.159515 34 H 5.164901 6.049797 5.881158 4.765441 3.585586 35 H 6.797231 8.069103 8.395335 7.546510 6.170296 36 H 2.925419 4.245399 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140750 8.776174 7.516136 6.523522 42 H 11.936921 12.950532 12.805817 11.622188 10.488547 43 H 11.010288 12.182484 12.310677 11.291791 10.020975 44 H 7.008326 8.169268 8.490662 7.734532 6.499934 45 H 5.359756 6.452233 6.740484 6.028852 4.845834 46 H 6.428540 7.414047 7.283374 6.127361 4.895878 47 H 6.782576 7.935647 8.076643 7.110030 5.797899 48 H 7.827482 8.928380 8.918389 7.807353 6.525330 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544918 5.476041 6.264516 7.038961 7.092965 33 H 3.034788 3.512276 3.880229 3.869212 3.431274 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063754 36 H 7.287579 8.329534 9.607633 10.007330 9.163344 37 H 8.326105 9.169410 10.532891 11.146673 10.470425 38 H 10.063556 10.683269 12.069438 12.867069 12.364920 39 H 8.202694 8.286507 9.589975 10.701472 10.643129 40 H 5.939796 6.211907 7.563697 8.552713 8.362270 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349250 3.698026 4.806166 5.522571 5.295059 47 H 4.008992 4.733384 5.660672 5.994465 5.439581 48 H 2.668672 3.179045 3.942082 4.286195 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928644 4.897657 0.000000 35 H 2.794234 7.125438 4.732067 3.525413 0.000000 36 H 7.802125 8.839828 8.525046 5.301010 5.200430 37 H 9.088649 8.481696 9.249772 5.693078 6.803283 38 H 11.008785 9.237512 10.896746 7.073187 8.938341 39 H 9.476062 7.437578 9.508732 5.044922 8.090183 40 H 7.150035 6.496103 7.571649 2.796120 5.628843 41 H 3.371672 5.128921 4.093389 3.183355 4.515383 42 H 3.388311 7.799580 4.631026 6.936516 6.026703 43 H 2.134222 7.888157 3.953951 6.557564 4.531531 44 H 2.794353 5.163903 2.704168 3.625318 2.586074 45 H 4.097226 4.597396 3.802841 2.518763 3.093421 46 H 4.291467 7.307739 6.166824 2.638704 3.062679 47 H 4.444622 8.538647 6.761850 3.911811 2.516202 48 H 3.115901 7.775872 5.644762 3.736524 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872406 10.181837 7.468406 5.552261 42 H 11.069563 12.229784 13.941315 11.687607 9.578414 43 H 9.649591 11.089921 13.089013 11.590448 9.267720 44 H 5.959303 7.005680 8.971315 8.263999 6.072761 45 H 4.826626 5.466967 7.273216 6.602173 4.538040 46 H 5.805936 6.864298 8.441838 6.355380 4.010016 47 H 5.389050 6.971812 8.869953 7.526399 5.130863 48 H 6.710905 8.106941 9.920520 8.073300 5.681895 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526546 6.486301 6.131788 4.755637 4.373538 47 H 4.898590 6.915770 6.024328 4.920832 4.846717 48 H 3.518231 5.189465 4.628739 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458432446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2791 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1611 1394. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 -0.000003652 -0.000001725 2 9 -0.000001078 -0.000001545 -0.000000389 3 9 0.000001588 0.000003781 0.000001266 4 8 0.000000569 0.000001110 0.000000364 5 7 -0.000002446 0.000000930 0.000001200 6 7 -0.000002539 0.000001694 0.000001662 7 7 -0.000003598 0.000002762 0.000002456 8 7 0.000000701 -0.000001129 -0.000000864 9 7 0.000001194 0.000001255 0.000000230 10 6 -0.000003211 0.000002722 0.000002293 11 6 -0.000002967 0.000001580 0.000001625 12 6 -0.000001761 -0.000000308 0.000000432 13 6 0.000000018 0.000000018 -0.000000033 14 6 0.000000701 -0.000001323 -0.000000815 15 6 0.000002419 -0.000000989 -0.000001246 16 6 0.000000445 -0.000001921 -0.000001105 17 6 -0.000000011 -0.000003354 -0.000001584 18 6 0.000000392 -0.000001935 -0.000001015 19 6 0.000000951 0.000000802 -0.000000089 20 6 0.000000573 -0.000001269 -0.000000765 21 6 -0.000000024 -0.000001930 -0.000000822 22 6 0.000000193 -0.000001315 -0.000000665 23 6 0.000000906 0.000000033 -0.000000222 24 6 0.000001475 0.000000723 -0.000000068 25 6 0.000001384 0.000000038 -0.000000394 26 6 0.000000177 0.000000630 0.000000215 27 6 0.000000746 0.000001980 0.000000695 28 6 0.000000964 0.000002418 0.000000881 29 6 0.000000397 0.000001664 0.000000643 30 6 -0.000000310 0.000000304 0.000000227 31 6 -0.000000304 -0.000000264 0.000000066 32 1 -0.000003493 0.000003593 0.000002811 33 1 -0.000003052 0.000001093 0.000001515 34 1 0.000000630 0.000000700 0.000000129 35 1 0.000000244 -0.000002127 -0.000001061 36 1 -0.000000162 -0.000004203 -0.000001912 37 1 -0.000000647 -0.000002965 -0.000001203 38 1 -0.000000347 -0.000001811 -0.000000774 39 1 0.000002050 0.000001791 0.000000175 40 1 0.000001779 0.000000618 -0.000000291 41 1 0.000001226 0.000002629 0.000000829 42 1 0.000000513 0.000002094 0.000000804 43 1 -0.000000724 -0.000000383 0.000000031 44 1 -0.000002218 -0.000001102 0.000000221 45 1 -0.000001868 -0.000000722 0.000000249 46 1 0.000002887 -0.000000162 -0.000001007 47 1 0.000002950 -0.000001920 -0.000001850 48 1 0.000002589 -0.000000639 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004203 RMS 0.000001580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000044 Search for a local minimum. Step number 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 73 77 96 105 108 110 112 149 DE= -4.50D-11 DEPred=-4.47D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00215 0.00311 0.00360 0.00440 Eigenvalues --- 0.00732 0.00891 0.00978 0.01393 0.01632 Eigenvalues --- 0.01713 0.01833 0.01919 0.02044 0.02106 Eigenvalues --- 0.02151 0.02153 0.02184 0.02200 0.02206 Eigenvalues --- 0.02210 0.02217 0.02233 0.02235 0.02255 Eigenvalues --- 0.02265 0.02281 0.02305 0.02335 0.02407 Eigenvalues --- 0.02514 0.02973 0.03424 0.04400 0.04543 Eigenvalues --- 0.04662 0.05011 0.05202 0.05419 0.05534 Eigenvalues --- 0.05665 0.05853 0.06576 0.06864 0.07193 Eigenvalues --- 0.07817 0.08488 0.08908 0.09596 0.12382 Eigenvalues --- 0.14415 0.15229 0.15628 0.15728 0.15911 Eigenvalues --- 0.15950 0.15961 0.15994 0.15996 0.16002 Eigenvalues --- 0.16011 0.16024 0.16131 0.17226 0.17690 Eigenvalues --- 0.18828 0.19450 0.19713 0.21992 0.22109 Eigenvalues --- 0.22555 0.22814 0.22956 0.23704 0.24235 Eigenvalues --- 0.24404 0.24570 0.24619 0.24876 0.24993 Eigenvalues --- 0.25257 0.25644 0.25898 0.26551 0.27625 Eigenvalues --- 0.29045 0.29309 0.30002 0.30507 0.31593 Eigenvalues --- 0.33159 0.33892 0.34315 0.34336 0.34577 Eigenvalues --- 0.34643 0.34782 0.34947 0.35247 0.35424 Eigenvalues --- 0.35464 0.35506 0.35509 0.35575 0.35661 Eigenvalues --- 0.35707 0.35967 0.36101 0.36384 0.36533 Eigenvalues --- 0.38309 0.39853 0.40887 0.42463 0.42646 Eigenvalues --- 0.43289 0.43855 0.45148 0.45838 0.46234 Eigenvalues --- 0.46650 0.47011 0.47227 0.47420 0.48008 Eigenvalues --- 0.48170 0.49294 0.49774 0.50916 0.53149 Eigenvalues --- 0.53623 0.54089 0.55925 0.59448 0.60740 Eigenvalues --- 0.64725 0.70381 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.35782278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50335314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00001 -0.00001 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88949 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98768 A40 2.13498 0.00000 0.00000 0.00001 0.00001 2.13498 A41 2.16035 -0.00000 0.00000 -0.00001 -0.00001 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24643 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 -0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08148 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08020 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00002 0.00002 3.12137 D3 0.00730 -0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.21177 -0.00000 0.00000 0.00002 0.00002 1.21179 D6 -0.90988 0.00000 0.00000 0.00002 0.00002 -0.90986 D7 -3.00711 -0.00000 0.00000 0.00002 0.00002 -3.00708 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 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-0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.471614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962841 7.941761 6.658622 2 9 0 -2.021710 10.798186 2.891758 3 9 0 2.340189 9.548776 -0.065723 4 8 0 1.107791 8.410835 4.429579 5 7 0 1.137085 11.162283 5.060791 6 7 0 2.176202 10.890471 5.875313 7 7 0 2.718704 12.534328 4.423080 8 7 0 -0.480992 7.355491 6.489411 9 7 0 3.709307 4.232236 12.047979 10 6 0 3.097525 11.737479 5.457445 11 6 0 1.479943 12.138138 4.199632 12 6 0 -0.086344 10.389876 5.134531 13 6 0 -0.045579 9.171314 4.177170 14 6 0 -1.328640 8.303219 4.361999 15 6 0 -1.298275 7.074188 3.443607 16 6 0 -1.460446 7.856831 5.794844 17 6 0 -2.194763 7.253744 8.031990 18 6 0 -0.875188 7.013594 7.768241 19 6 0 2.936678 4.705197 11.327102 20 6 0 0.108129 6.427770 8.697541 21 6 0 -0.141817 6.380044 10.075022 22 6 0 0.780183 5.813364 10.940731 23 6 0 1.975522 5.291926 10.432114 24 6 0 2.241520 5.342586 9.059739 25 6 0 1.310111 5.908339 8.201718 26 6 0 0.055302 9.666600 2.739412 27 6 0 1.169666 9.361782 1.958941 28 6 0 1.257006 9.855269 0.666169 29 6 0 0.273926 10.652371 0.102184 30 6 0 -0.842609 10.962872 0.872012 31 6 0 -0.929583 10.468158 2.162346 32 1 0 4.073967 11.786777 5.917665 33 1 0 0.802397 12.521197 3.448683 34 1 0 0.991277 7.991017 5.300432 35 1 0 -2.195754 8.921190 4.114633 36 1 0 -2.751448 7.047965 8.934044 37 1 0 -1.055033 6.804079 10.478686 38 1 0 0.586054 5.779453 12.006712 39 1 0 3.170442 4.937932 8.674101 40 1 0 1.505468 5.945560 7.136310 41 1 0 1.963398 8.748376 2.365273 42 1 0 0.385692 11.017513 -0.911563 43 1 0 -1.644750 11.582241 0.488350 44 1 0 -0.932505 11.037358 4.898108 45 1 0 -0.174759 10.048392 6.167503 46 1 0 -0.407936 6.477754 3.652753 47 1 0 -2.183963 6.456625 3.607632 48 1 0 -1.277912 7.380555 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820182 0.000000 3 F 8.713291 5.416076 0.000000 4 O 4.664623 4.225886 4.798067 0.000000 5 N 5.452910 3.849059 5.507449 2.823075 0.000000 6 N 5.976473 5.150979 6.092860 3.062719 1.347996 7 N 7.639978 5.275477 5.404271 4.426994 2.188767 8 N 2.555762 5.212396 7.465879 2.807293 4.376162 9 N 9.344694 12.640911 13.299694 9.070204 10.171660 10 C 7.251092 5.802722 5.989103 4.010251 2.081228 11 C 6.587454 3.970842 5.063404 3.752887 1.345898 12 C 4.073126 2.990383 5.799841 2.416510 1.448734 13 C 4.022415 2.864278 4.882264 1.404386 2.478595 14 C 2.841785 2.977719 5.883573 2.439742 3.839578 15 C 3.722873 3.833543 5.628268 2.923682 5.025812 16 C 1.735084 4.170670 7.187054 2.960863 4.267553 17 C 1.717396 6.246199 9.560644 5.022259 5.933457 18 C 2.539890 6.278354 8.839501 4.126882 5.347069 19 C 8.189895 11.526715 12.394052 8.040673 9.176010 20 C 3.984999 7.572573 9.566481 4.811171 6.058078 21 C 4.697758 8.640212 10.910359 6.128350 7.046128 22 C 6.072624 9.873450 11.727274 7.017784 7.956885 23 C 6.756352 10.156462 11.333946 6.819896 8.000949 24 C 6.293365 9.272685 10.048672 5.669028 7.147043 25 C 4.977355 7.950302 9.091997 4.531275 6.123666 26 C 5.238746 2.370164 3.619858 2.354005 2.965825 27 C 6.417248 3.621917 2.346136 2.648052 3.586688 28 C 7.574834 4.073366 1.342717 4.033845 4.586433 29 C 7.798137 3.615651 2.348522 4.944305 5.058936 30 C 6.863480 2.344520 3.606829 4.793040 4.637329 31 C 5.543764 1.354143 4.062137 3.677474 3.626832 32 H 8.052939 6.876824 6.619333 4.733877 3.122419 33 H 6.741807 3.354774 4.852951 4.236802 2.134843 34 H 4.181167 4.770744 5.748199 0.973760 3.183648 35 H 2.831887 2.246959 6.200324 3.357538 4.126200 36 H 2.453794 7.148838 10.638356 6.086160 6.859329 37 H 4.418930 8.628373 11.412512 6.622021 7.290604 38 H 6.772910 10.727092 12.768260 8.037993 8.804790 39 H 7.120556 9.733268 9.916336 5.859314 7.478843 40 H 4.917193 7.348822 8.096246 3.682679 5.626516 41 H 6.584171 4.512205 2.586958 2.259946 3.711544 42 H 8.830664 4.506544 2.587024 5.986985 6.021176 43 H 7.284416 2.556015 4.507962 5.759130 5.368630 44 H 4.099317 2.295433 6.129112 3.358712 2.079730 45 H 3.528808 3.834570 6.740007 2.710518 2.046095 46 H 4.207862 4.674346 5.550714 2.576371 5.129763 47 H 3.481497 4.403175 6.597188 3.915377 5.940055 48 H 4.618391 3.532686 4.883508 3.300180 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464738 6.428696 0.000000 9 N 9.207839 11.315702 7.629614 0.000000 10 C 1.319421 1.359553 5.750875 10.006902 0.000000 11 C 2.202126 1.319630 5.653501 11.360894 2.087868 12 C 2.432790 3.601823 3.346482 10.005961 3.472366 13 C 3.282606 4.360228 2.972080 10.022140 4.254810 14 C 4.611715 5.855510 2.478423 10.051274 5.708334 15 C 5.705191 6.848986 3.166071 10.353154 6.717506 16 C 4.736523 6.420748 1.301190 8.886267 5.995695 17 C 6.081314 8.065417 2.308010 7.753433 7.398680 18 C 5.284348 7.388143 1.381191 6.860737 6.590699 19 C 8.279972 10.440705 6.489051 1.157718 9.161427 20 C 5.670766 7.897858 2.466488 5.386492 6.901283 21 C 6.584430 8.831888 3.731373 4.830817 7.779297 22 C 7.306459 9.560805 4.876778 3.507953 8.398312 23 C 7.221386 9.439979 5.083076 2.596146 8.218965 24 C 6.397176 8.570149 4.250934 3.509538 7.389446 25 C 5.566319 7.756672 2.869545 4.833135 6.686161 26 C 3.978687 4.260553 4.437491 11.381277 4.575080 27 C 4.322959 4.305409 5.222551 11.599599 4.647591 28 C 5.389968 4.840279 6.571125 12.929729 5.466859 29 C 6.083121 5.309316 7.227447 13.990067 6.150527 30 C 5.843928 5.269014 6.685742 13.817512 6.095151 31 C 4.859051 4.763400 5.349152 12.575046 5.355974 32 H 2.099207 2.151594 6.380505 9.735749 1.080589 33 H 3.230347 2.149850 6.130060 12.292473 3.149119 34 H 3.184552 4.939173 1.996282 8.188132 4.300804 35 H 5.108039 6.107520 3.321355 10.945046 6.144381 36 H 6.957185 8.965017 3.350488 7.704952 8.263701 37 H 6.952015 9.151350 4.067909 5.637020 8.172823 38 H 8.139111 10.377283 5.836360 3.485727 9.203177 39 H 6.652401 8.716678 4.893918 3.488758 7.522369 40 H 5.147051 7.228099 2.520398 5.649502 6.236951 41 H 4.117553 4.374756 4.992364 10.825827 4.447753 42 H 7.020239 6.016817 8.302769 15.001204 6.959644 43 H 6.640602 5.952168 7.431856 14.707601 6.870602 44 H 3.261988 3.974656 4.036367 10.907647 4.128458 45 H 2.514258 4.194642 2.729307 9.137485 3.750339 46 H 5.575806 6.859400 2.970251 9.616333 6.573421 47 H 6.619095 7.851088 3.465938 10.531761 7.694371 48 H 6.029979 6.829791 4.170990 11.311842 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433248 2.956431 2.519242 1.506546 2.483374 17 C 7.214412 4.761935 4.812038 3.914129 4.678588 18 C 6.674022 4.354076 4.270808 3.670319 4.345703 19 C 10.400554 8.933206 8.942125 8.924762 9.257238 20 C 7.397389 5.332086 5.290029 4.937463 5.477194 21 C 8.384866 6.363197 6.525727 6.143761 6.767193 22 C 9.270106 7.443607 7.596280 7.343449 7.881405 23 C 9.271465 7.635756 7.632747 7.538679 7.920444 24 C 8.389289 6.804509 6.612825 6.601527 6.860724 25 C 7.406479 5.607307 5.355547 5.238502 5.550000 26 C 3.204738 2.505950 1.524018 2.531183 3.008099 27 C 3.581217 3.566358 2.536461 3.624469 3.678050 28 C 4.212666 4.696451 3.806790 4.770071 4.688073 29 C 4.522284 5.052050 4.347542 5.121792 5.142015 30 C 4.224755 4.366845 3.843047 4.414746 4.684292 31 C 3.570040 3.090480 2.553974 3.112022 3.646450 32 H 3.131142 4.457894 5.180794 6.613882 7.562436 33 H 1.081540 2.859104 3.531497 4.813190 5.838043 34 H 4.318469 2.635017 1.931292 2.521932 3.087138 35 H 4.885359 2.765292 2.165577 1.093144 2.160361 36 H 8.138132 5.719042 5.870110 4.950115 5.679551 37 H 8.620024 6.508171 6.806754 6.303661 7.044463 38 H 10.108532 8.302710 8.556016 8.275089 8.863059 39 H 8.644168 7.270413 6.963240 7.082452 7.203548 40 H 6.853667 5.127663 4.644109 4.613841 4.771880 41 H 3.884468 3.816381 2.738218 3.875899 3.821547 42 H 5.345792 6.096885 5.430437 6.173878 6.111715 43 H 4.883272 5.043547 4.687996 5.084984 5.401493 44 H 2.742169 1.091383 2.188266 2.814223 4.237461 45 H 3.313246 1.091540 2.178848 2.763497 4.186620 46 H 5.991920 4.195686 2.767956 2.164035 1.091870 47 H 6.786330 4.711888 3.502371 2.170382 1.092123 48 H 5.787559 4.240169 2.810763 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737789 6.609428 5.703027 0.000000 20 C 3.595593 2.535449 1.474348 4.228775 0.000000 21 C 4.715889 3.025214 2.502091 3.721552 1.400788 22 C 5.972967 4.402928 3.774321 2.455155 2.420962 23 C 6.315765 5.196210 4.264611 1.438428 2.790348 24 C 5.539451 4.938563 3.764852 2.455697 2.420779 25 C 4.155195 3.758067 2.486971 3.723077 1.400146 26 C 3.861142 6.236669 5.761369 10.327936 6.781748 27 C 4.888406 7.255696 6.591159 10.609833 7.425901 28 C 6.138534 8.540372 7.941082 11.958263 8.807417 29 C 6.574912 8.973679 8.563270 12.979134 9.578877 30 C 5.853502 8.176261 7.947064 12.757368 9.094501 31 C 4.505095 6.810717 6.585061 11.495758 7.753087 32 H 6.788909 8.019709 7.120536 8.983552 7.223194 33 H 5.690451 7.598403 7.197677 11.301084 8.072321 34 H 2.504674 4.260966 3.244862 7.134561 3.842400 35 H 2.120530 4.257472 4.328010 9.804906 5.703338 36 H 3.489345 1.079789 2.209214 6.600762 2.935601 37 H 4.817782 2.736330 2.724473 4.588995 2.160331 38 H 6.862286 5.070000 4.650051 2.672326 3.405781 39 H 6.185081 5.878837 4.636387 2.673430 3.405573 40 H 3.774803 4.025581 2.684690 4.598870 2.150006 41 H 4.927425 7.185814 6.345007 9.879725 6.994630 42 H 7.640290 10.040510 9.641586 14.004920 10.652589 43 H 6.486256 8.714637 8.629112 13.629445 9.850480 44 H 3.346432 5.072499 4.942835 9.818289 6.063572 45 H 2.568035 3.920048 3.501850 8.053089 4.426061 46 H 2.756480 4.792977 4.176445 8.557105 5.071361 47 H 2.695914 4.495605 4.397019 9.427549 5.582266 48 H 3.437558 5.712141 5.400458 10.232142 6.522781 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416583 2.791423 2.407780 1.387011 0.000000 26 C 8.040614 9.090353 9.055533 7.963866 6.748025 27 C 8.745372 9.665171 9.434394 8.229467 7.135702 28 C 10.127212 11.051289 10.803428 9.580479 8.506795 29 C 10.857399 11.880504 11.761686 10.597312 9.443620 30 C 10.304796 11.424973 11.467216 10.398958 9.160081 31 C 8.941124 10.082185 10.179493 9.159771 7.891906 32 H 8.018055 8.471237 8.183325 7.399870 6.885624 33 H 9.083704 10.056157 10.119629 9.224287 8.159595 34 H 5.164867 6.049769 5.881156 4.765467 3.585618 35 H 6.797229 8.069102 8.395336 7.546514 6.170301 36 H 2.925427 4.245403 5.260430 5.277674 4.281508 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874704 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335537 9.140721 8.776168 7.516158 6.523548 42 H 11.936894 12.950508 12.805816 11.622209 10.488569 43 H 11.010265 12.182467 12.310681 11.291815 10.020998 44 H 7.008295 8.169254 8.490691 7.734599 6.499999 45 H 5.359717 6.452215 6.740518 6.028933 4.845916 46 H 6.428523 7.414019 7.283323 6.127293 4.895814 47 H 6.782578 7.935634 8.076595 7.109954 5.797827 48 H 7.827471 8.928360 8.918351 7.807302 6.525284 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544917 5.476044 6.264520 7.038963 7.092965 33 H 3.034788 3.512281 3.880235 3.869217 3.431276 34 H 3.200382 3.616128 5.002243 5.883806 5.639678 35 H 2.741189 4.020843 4.968496 5.019567 4.063749 36 H 7.287561 8.329522 9.607622 10.007316 9.163325 37 H 8.326057 9.169361 10.532842 11.146626 10.470380 38 H 10.063521 10.683229 12.069398 12.867033 12.364889 39 H 8.202739 8.286551 9.590017 10.701513 10.643171 40 H 5.939851 6.211963 7.563748 8.552759 8.362315 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983136 4.909236 4.960300 4.027788 45 H 3.456950 4.471119 5.687876 6.111809 5.415213 46 H 3.349256 3.698032 4.806175 5.522581 5.295068 47 H 4.008997 4.733387 5.660676 5.994470 5.439588 48 H 2.668679 3.179047 3.942085 4.286202 3.917014 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978151 4.163943 0.000000 34 H 4.435484 4.928666 4.897671 0.000000 35 H 2.794230 7.125441 4.732065 3.525409 0.000000 36 H 7.802103 8.839749 8.524979 5.300988 5.200432 37 H 9.088604 8.481558 9.249671 5.693024 6.803277 38 H 11.008754 9.237422 10.896687 7.073148 8.938338 39 H 9.476105 7.437807 9.508867 5.044971 8.090189 40 H 7.150083 6.496313 7.571783 2.796200 5.628850 41 H 3.371672 5.128925 4.093395 3.183359 4.515382 42 H 3.388311 7.799583 4.631031 6.936519 6.026697 43 H 2.134223 7.888157 3.953952 6.557565 4.531525 44 H 2.794350 5.163902 2.704162 3.625327 2.586077 45 H 4.097225 4.597399 3.802839 2.518779 3.093425 46 H 4.291474 7.307736 6.166826 2.638675 3.062679 47 H 4.444628 8.538645 6.761852 3.911787 2.516202 48 H 3.115912 7.775872 5.644769 3.736503 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307211 0.000000 38 H 4.710556 2.465338 0.000000 39 H 6.291947 4.959201 4.300409 0.000000 40 H 4.750629 4.297057 4.959207 2.480374 0.000000 41 H 8.262562 8.872355 10.181795 7.468451 5.552321 42 H 11.069550 12.229737 13.941279 11.687647 9.578458 43 H 9.649569 11.089878 13.088984 11.590489 9.267762 44 H 5.959244 7.005606 8.971279 8.264097 6.072863 45 H 4.826554 5.466876 7.273172 6.602288 4.538169 46 H 5.805965 6.864298 8.441817 6.355296 4.009927 47 H 5.389099 6.971842 8.869956 7.526301 5.130756 48 H 6.710932 8.106943 9.920506 8.073236 5.681834 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957375 4.500017 0.000000 45 H 4.551782 7.167041 6.063526 1.778650 0.000000 46 H 3.526550 6.486311 6.131797 4.755635 4.373533 47 H 4.898590 6.915776 6.024335 4.920832 4.846713 48 H 3.518228 5.189473 4.628751 4.444702 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363031 0.0722630 0.0650264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9464650860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000008 0.000026 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3581 3415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 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 -0.000000080 -0.000003728 -0.000001892 2 9 -0.000001029 -0.000001456 -0.000000461 3 9 0.000001645 0.000003727 0.000001230 4 8 0.000000825 0.000001319 -0.000000263 5 7 -0.000002214 0.000001046 0.000001093 6 7 -0.000002591 0.000001451 0.000001760 7 7 -0.000003360 0.000002401 0.000002007 8 7 0.000000223 -0.000001142 -0.000000490 9 7 0.000001160 0.000001338 0.000000223 10 6 -0.000003495 0.000003131 0.000002465 11 6 -0.000003101 0.000001813 0.000002105 12 6 -0.000001882 -0.000000438 0.000000197 13 6 -0.000000272 0.000000150 0.000000030 14 6 0.000000702 -0.000001436 -0.000000980 15 6 0.000002321 -0.000000904 -0.000001204 16 6 0.000000677 -0.000001774 -0.000001168 17 6 0.000000220 -0.000003400 -0.000001792 18 6 0.000000494 -0.000002113 -0.000000562 19 6 0.000001104 0.000000587 0.000000022 20 6 0.000000693 -0.000001285 -0.000000900 21 6 0.000000002 -0.000002020 -0.000001119 22 6 0.000000235 -0.000001384 -0.000000726 23 6 0.000000903 0.000000100 -0.000000269 24 6 0.000001496 0.000000757 0.000000156 25 6 0.000001053 0.000000275 -0.000000291 26 6 0.000000067 0.000000285 0.000000296 27 6 0.000000880 0.000001939 0.000000719 28 6 0.000000794 0.000002570 0.000001039 29 6 0.000000498 0.000001581 0.000000539 30 6 -0.000000247 0.000000303 0.000000317 31 6 -0.000000537 -0.000000144 0.000000077 32 1 -0.000003421 0.000003564 0.000002760 33 1 -0.000002950 0.000001098 0.000001531 34 1 0.000000656 0.000000696 0.000000313 35 1 0.000000234 -0.000002083 -0.000001002 36 1 -0.000000160 -0.000004160 -0.000002001 37 1 -0.000000648 -0.000003057 -0.000001211 38 1 -0.000000310 -0.000001880 -0.000000773 39 1 0.000002049 0.000001855 0.000000238 40 1 0.000001812 0.000000658 -0.000000258 41 1 0.000001293 0.000002581 0.000000875 42 1 0.000000498 0.000002077 0.000000863 43 1 -0.000000695 -0.000000411 0.000000055 44 1 -0.000002382 -0.000001002 0.000000261 45 1 -0.000001588 -0.000000718 0.000000170 46 1 0.000002922 -0.000000185 -0.000000999 47 1 0.000002898 -0.000001960 -0.000001883 48 1 0.000002609 -0.000000621 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004160 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000746 RMS 0.000000149 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 65 73 76 77 96 103 105 108 110 112 150 DE= 1.05D-10 DEPred=-3.47D-11 R=-3.01D+00 Trust test=-3.01D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00182 0.00227 0.00383 0.00422 0.00452 Eigenvalues --- 0.00738 0.00897 0.00991 0.01410 0.01632 Eigenvalues --- 0.01719 0.01836 0.01920 0.02044 0.02107 Eigenvalues --- 0.02151 0.02154 0.02185 0.02201 0.02206 Eigenvalues --- 0.02211 0.02219 0.02233 0.02236 0.02257 Eigenvalues --- 0.02267 0.02283 0.02303 0.02360 0.02410 Eigenvalues --- 0.02515 0.02971 0.03465 0.04516 0.04579 Eigenvalues --- 0.04802 0.05079 0.05209 0.05513 0.05555 Eigenvalues --- 0.05666 0.05863 0.06619 0.06879 0.07310 Eigenvalues --- 0.07748 0.08522 0.08836 0.09572 0.12417 Eigenvalues --- 0.14472 0.15265 0.15644 0.15729 0.15913 Eigenvalues --- 0.15948 0.15971 0.15996 0.15998 0.16003 Eigenvalues --- 0.16012 0.16024 0.16144 0.17236 0.17700 Eigenvalues --- 0.18839 0.19703 0.20210 0.21994 0.22149 Eigenvalues --- 0.22808 0.22839 0.22982 0.23757 0.24315 Eigenvalues --- 0.24403 0.24585 0.24605 0.24896 0.24999 Eigenvalues --- 0.25251 0.25667 0.25911 0.26555 0.27941 Eigenvalues --- 0.29196 0.29342 0.30019 0.30517 0.31748 Eigenvalues --- 0.33165 0.34010 0.34438 0.34522 0.34647 Eigenvalues --- 0.34679 0.34839 0.34962 0.35255 0.35428 Eigenvalues --- 0.35483 0.35509 0.35516 0.35574 0.35675 Eigenvalues --- 0.35719 0.35981 0.36111 0.36427 0.36548 Eigenvalues --- 0.38514 0.39957 0.40752 0.42551 0.42914 Eigenvalues --- 0.43423 0.43664 0.45106 0.45842 0.46234 Eigenvalues --- 0.46713 0.47040 0.47279 0.47360 0.48005 Eigenvalues --- 0.48180 0.49396 0.49863 0.51030 0.53061 Eigenvalues --- 0.53534 0.54117 0.55902 0.59889 0.60787 Eigenvalues --- 0.64986 0.71043 1.29522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.90371196D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81999169D-03 Quartic linear search produced a step of -0.87775. Iteration 1 RMS(Cart)= 0.00005786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 0.00000 -0.00000 2.04776 A1 1.56204 0.00000 -0.00000 0.00000 -0.00000 1.56204 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-7.527428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.941675 6.658595 2 9 0 -2.021699 10.798215 2.891779 3 9 0 2.340165 9.548765 -0.065736 4 8 0 1.107778 8.410807 4.429558 5 7 0 1.137121 11.162253 5.060788 6 7 0 2.176241 10.890420 5.875300 7 7 0 2.718755 12.534277 4.423071 8 7 0 -0.480996 7.355510 6.489419 9 7 0 3.709332 4.232330 12.048012 10 6 0 3.097572 11.737417 5.457428 11 6 0 1.479986 12.138109 4.199632 12 6 0 -0.086319 10.389863 5.134536 13 6 0 -0.045582 9.171306 4.177167 14 6 0 -1.328656 8.303231 4.362002 15 6 0 -1.298327 7.074212 3.443593 16 6 0 -1.460456 7.856825 5.794843 17 6 0 -2.194790 7.253663 8.031964 18 6 0 -0.875201 7.013573 7.768235 19 6 0 2.936696 4.705271 11.327128 20 6 0 0.108125 6.427773 8.697542 21 6 0 -0.141856 6.379988 10.075016 22 6 0 0.780151 5.813332 10.940732 23 6 0 1.975533 5.291976 10.432132 24 6 0 2.241566 5.342696 9.059765 25 6 0 1.310150 5.908426 8.201737 26 6 0 0.055295 9.666599 2.739412 27 6 0 1.169650 9.361772 1.958933 28 6 0 1.256990 9.855267 0.666164 29 6 0 0.273918 10.652388 0.102191 30 6 0 -0.842608 10.962899 0.872027 31 6 0 -0.929582 10.468176 2.162357 32 1 0 4.074020 11.786697 5.917639 33 1 0 0.802438 12.521182 3.448691 34 1 0 0.991276 7.991006 5.300422 35 1 0 -2.195761 8.921222 4.114656 36 1 0 -2.751483 7.047848 8.934004 37 1 0 -1.055107 6.803957 10.478668 38 1 0 0.585994 5.779375 12.006707 39 1 0 3.170521 4.938106 8.674141 40 1 0 1.505536 5.945691 7.136336 41 1 0 1.963377 8.748352 2.365255 42 1 0 0.385684 11.017535 -0.911555 43 1 0 -1.644742 11.582282 0.488374 44 1 0 -0.932474 11.037359 4.898126 45 1 0 -0.174727 10.048373 6.167506 46 1 0 -0.407995 6.477758 3.652720 47 1 0 -2.184024 6.456663 3.607621 48 1 0 -1.277971 7.380592 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820222 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664642 4.225886 4.798062 0.000000 5 N 5.452986 3.849061 5.507441 2.823077 0.000000 6 N 5.976548 5.150981 6.092849 3.062721 1.347996 7 N 7.640055 5.275478 5.404257 4.426996 2.188767 8 N 2.555761 5.212389 7.465881 2.807291 4.376137 9 N 9.344696 12.640893 13.299698 9.070203 10.171597 10 C 7.251168 5.802723 5.989090 4.010253 2.081227 11 C 6.587529 3.970843 5.063395 3.752889 1.345897 12 C 4.073197 2.990386 5.799836 2.416511 1.448734 13 C 4.022444 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977719 5.883576 2.439743 3.839578 15 C 3.722827 3.833532 5.628270 2.923689 5.025813 16 C 1.735085 4.170678 7.187055 2.960866 4.267563 17 C 1.717396 6.246224 9.560651 5.022277 5.933514 18 C 2.539891 6.278360 8.839507 4.126891 5.347079 19 C 8.189897 11.526698 12.394056 8.040672 9.175953 20 C 3.985000 7.572569 9.566485 4.811176 6.058062 21 C 4.697757 8.640222 10.910381 6.128377 7.046157 22 C 6.072624 9.873453 11.727295 7.017806 7.956892 23 C 6.756354 10.156449 11.333950 6.819897 8.000901 24 C 6.293368 9.272658 10.048657 5.669003 7.146948 25 C 4.977359 7.950278 9.091980 4.531247 6.123577 26 C 5.238768 2.370164 3.619858 2.354003 2.965824 27 C 6.417261 3.621917 2.346136 2.648047 3.586682 28 C 7.574846 4.073366 1.342717 4.033840 4.586425 29 C 7.798155 3.615651 2.348522 4.944302 5.058929 30 C 6.863504 2.344520 3.606829 4.793038 4.637325 31 C 5.543792 1.354142 4.062138 3.677473 3.626831 32 H 8.053015 6.876825 6.619318 4.733878 3.122419 33 H 6.741878 3.354775 4.852944 4.236804 2.134843 34 H 4.181190 4.770745 5.748196 0.973760 3.183630 35 H 2.831890 2.246960 6.200331 3.357537 4.126195 36 H 2.453792 7.148869 10.638364 6.086180 6.859400 37 H 4.418928 8.628400 11.412550 6.622067 7.290681 38 H 6.772908 10.727103 12.768292 8.038026 8.804823 39 H 7.120559 9.733229 9.916305 5.859270 7.478706 40 H 4.917200 7.348785 8.096208 3.682615 5.626380 41 H 6.584179 4.512205 2.586957 2.259941 3.711537 42 H 8.830680 4.506544 2.587024 5.986981 6.021169 43 H 7.284443 2.556015 4.507962 5.759128 5.368627 44 H 4.099394 2.295438 6.129111 3.358713 2.079730 45 H 3.528895 3.834575 6.740000 2.710517 2.046093 46 H 4.207818 4.674336 5.550710 2.576378 5.129768 47 H 3.481423 4.403165 6.597192 3.915383 5.940057 48 H 4.618350 3.532668 4.883515 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464711 6.428672 0.000000 9 N 9.207763 11.315621 7.629617 0.000000 10 C 1.319421 1.359553 5.750849 10.006816 0.000000 11 C 2.202126 1.319630 5.653479 11.360826 2.087867 12 C 2.432790 3.601824 3.346457 10.005915 3.472366 13 C 3.282606 4.360229 2.972072 10.022128 4.254811 14 C 4.611715 5.855511 2.478428 10.051283 5.708334 15 C 5.705196 6.848988 3.166103 10.353209 6.717510 16 C 4.736533 6.420757 1.301190 8.886270 5.995704 17 C 6.081374 8.065476 2.308009 7.753435 7.398742 18 C 5.284359 7.388154 1.381192 6.860738 6.590710 19 C 8.279903 10.440634 6.489054 1.157718 9.161350 20 C 5.670747 7.897840 2.466489 5.386493 6.901265 21 C 6.584466 8.831923 3.731376 4.830817 7.779336 22 C 7.306470 9.560816 4.876781 3.507953 8.398324 23 C 7.221328 9.439921 5.083079 2.596146 8.218902 24 C 6.397056 8.570034 4.250935 3.509539 7.389319 25 C 5.566210 7.756571 2.869545 4.833136 6.686049 26 C 3.978686 4.260552 4.437487 11.381269 4.575079 27 C 4.322952 4.305402 5.222550 11.599598 4.647584 28 C 5.389959 4.840268 6.571125 12.929728 5.466850 29 C 6.083114 5.309307 7.227447 13.990062 6.150519 30 C 5.843924 5.269008 6.685739 13.817501 6.095146 31 C 4.859050 4.763398 5.349148 12.575033 5.355972 32 H 2.099207 2.151594 6.380479 9.735652 1.080589 33 H 3.230347 2.149850 6.130040 12.292412 3.149119 34 H 3.184530 4.939154 1.996285 8.188128 4.300783 35 H 5.108034 6.107516 3.321351 10.945043 6.144377 36 H 6.957262 8.965095 3.350487 7.704954 8.263782 37 H 6.952107 9.151440 4.067914 5.637019 8.172920 38 H 8.139153 10.377326 5.836363 3.485726 9.203224 39 H 6.652229 8.716508 4.893918 3.488759 7.522180 40 H 5.146883 7.227944 2.520397 5.649503 6.236778 41 H 4.117545 4.374749 4.992363 10.825830 4.447746 42 H 7.020231 6.016806 8.302769 15.001200 6.959634 43 H 6.640599 5.952162 7.431854 14.707587 6.870598 44 H 3.261988 3.974658 4.036342 10.907595 4.128458 45 H 2.514255 4.194640 2.729275 9.137429 3.750336 46 H 5.575816 6.859404 2.970293 9.616405 6.573430 47 H 6.619100 7.851089 3.465976 10.531832 7.694375 48 H 6.029982 6.829789 4.171017 11.311899 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550550 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483373 17 C 7.214468 4.761983 4.812058 3.914128 4.678567 18 C 6.674032 4.354084 4.270814 3.670322 4.345715 19 C 10.400494 8.933164 8.942114 8.924770 9.257290 20 C 7.397373 5.332071 5.290027 4.937468 5.477223 21 C 8.384895 6.363217 6.525745 6.143768 6.767210 22 C 9.270113 7.443610 7.596291 7.343457 7.881432 23 C 9.271416 7.635719 7.632738 7.538686 7.920491 24 C 8.389191 6.804438 6.612796 6.601533 6.860785 25 C 7.406391 5.607239 5.355517 5.238506 5.550057 26 C 3.204738 2.505950 1.524018 2.531183 3.008095 27 C 3.581213 3.566354 2.536460 3.624470 3.678051 28 C 4.212658 4.696448 3.806789 4.770073 4.688073 29 C 4.522277 5.052048 4.347541 5.121794 5.142010 30 C 4.224750 4.366844 3.843046 4.414748 4.684285 31 C 3.570039 3.090480 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180794 6.613882 7.562442 33 H 1.081539 2.859105 3.531498 4.813190 5.838041 34 H 4.318453 2.635004 1.931291 2.521943 3.087167 35 H 4.885355 2.765286 2.165576 1.093144 2.160361 36 H 8.138204 5.719101 5.870134 4.950114 5.679522 37 H 8.620102 6.508227 6.806790 6.303670 7.044463 38 H 10.108567 8.302731 8.556037 8.275098 8.863079 39 H 8.644026 7.270314 6.963195 7.082457 7.203622 40 H 6.853533 5.127560 4.644054 4.613845 4.771955 41 H 3.884463 3.816376 2.738217 3.875901 3.821553 42 H 5.345784 6.096882 5.430437 6.173881 6.111711 43 H 4.883268 5.043547 4.687996 5.084985 5.401483 44 H 2.742171 1.091383 2.188267 2.814221 4.237458 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991924 4.195690 2.767957 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025212 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774322 2.455155 2.420962 23 C 6.315768 5.196212 4.264612 1.438428 2.790349 24 C 5.539453 4.938566 3.764853 2.455697 2.420779 25 C 4.155196 3.758070 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761374 10.327929 6.781748 27 C 4.888408 7.255707 6.591165 10.609832 7.425904 28 C 6.138536 8.540383 7.941088 11.958262 8.807420 29 C 6.574916 8.973692 8.563276 12.979130 9.578879 30 C 5.853507 8.176278 7.947071 12.757358 9.094501 31 C 4.505101 6.810736 6.585067 11.495747 7.753085 32 H 6.788917 8.019772 7.120548 8.983466 7.223174 33 H 5.690461 7.598454 7.197686 11.301030 8.072306 34 H 2.504685 4.260987 3.244875 7.134557 3.842406 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736325 2.724472 4.588994 2.160331 38 H 6.862289 5.069997 4.650051 2.672326 3.405782 39 H 6.185081 5.878841 4.636388 2.673430 3.405573 40 H 3.774804 4.025587 2.684692 4.598869 2.150006 41 H 4.927426 7.185822 6.345012 9.879728 6.994634 42 H 7.640294 10.040523 9.641592 14.004917 10.652591 43 H 6.486263 8.714656 8.629118 13.629433 9.850479 44 H 3.346440 5.072547 4.942839 9.818242 6.063554 45 H 2.568047 3.920110 3.501858 8.053036 4.426040 46 H 2.756481 4.792958 4.176463 8.557173 5.071402 47 H 2.695912 4.495568 4.397030 9.427615 5.582300 48 H 3.437557 5.712122 5.400469 10.232195 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040632 9.090365 9.055527 7.963842 6.748001 27 C 8.745393 9.665188 9.434394 8.229447 7.135681 28 C 10.127232 11.051306 10.803428 9.580461 8.506776 29 C 10.857417 11.880519 11.761683 10.597293 9.443601 30 C 10.304811 11.424982 11.467209 10.398936 9.160061 31 C 8.941139 10.082194 10.179485 9.159747 7.891884 32 H 8.018098 8.471253 8.183256 7.399729 6.885503 33 H 9.083729 10.056163 10.119585 9.224202 8.159519 34 H 5.164893 6.049789 5.881154 4.765442 3.585589 35 H 6.797227 8.069099 8.395333 7.546511 6.170298 36 H 2.925423 4.245401 5.260433 5.277680 4.281514 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335560 9.140743 8.776171 7.516139 6.523527 42 H 11.936912 12.950523 12.805814 11.622191 10.488552 43 H 11.010278 12.182475 12.310672 11.291793 10.020978 44 H 7.008307 8.169249 8.490650 7.734530 6.499935 45 H 5.359735 6.452213 6.740472 6.028850 4.845835 46 H 6.428551 7.414060 7.283386 6.127372 4.895888 47 H 6.782589 7.935661 8.076654 7.110038 5.797905 48 H 7.827488 8.928388 8.918398 7.807362 6.525337 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476036 6.264509 7.038954 7.092960 33 H 3.034789 3.512277 3.880229 3.869211 3.431271 34 H 3.200382 3.616126 5.002241 5.883805 5.639677 35 H 2.741192 4.020848 4.968503 5.019574 4.063756 36 H 7.287581 8.329535 9.607634 10.007332 9.163346 37 H 8.326091 9.169398 10.532878 11.146659 10.470411 38 H 10.063543 10.683257 12.069426 12.867057 12.364907 39 H 8.202700 8.286515 9.589983 10.701479 10.643135 40 H 5.939806 6.211919 7.563709 8.552723 8.362280 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983136 4.909236 4.960301 4.027791 45 H 3.456949 4.471114 5.687871 6.111806 5.415213 46 H 3.349249 3.698029 4.806169 5.522571 5.295057 47 H 4.008993 4.733389 5.660677 5.994467 5.439581 48 H 2.668673 3.179051 3.942087 4.286197 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978150 4.163943 0.000000 34 H 4.435484 4.928644 4.897658 0.000000 35 H 2.794234 7.125437 4.732063 3.525414 0.000000 36 H 7.802126 8.839832 8.525045 5.301010 5.200430 37 H 9.088635 8.481664 9.249741 5.693066 6.803275 38 H 11.008771 9.237477 10.896716 7.073176 8.938335 39 H 9.476067 7.437594 9.508742 5.044927 8.090186 40 H 7.150044 6.496128 7.571667 2.796133 5.628848 41 H 3.371672 5.128917 4.093392 3.183356 4.515386 42 H 3.388311 7.799572 4.631024 6.936517 6.026705 43 H 2.134223 7.888152 3.953948 6.557565 4.531532 44 H 2.794353 5.163903 2.704165 3.625316 2.586070 45 H 4.097226 4.597396 3.802839 2.518761 3.093420 46 H 4.291464 7.307745 6.166826 2.638712 3.062679 47 H 4.444621 8.538651 6.761849 3.911817 2.516202 48 H 3.115899 7.775876 5.644762 3.736530 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307198 0.000000 38 H 4.710550 2.465337 0.000000 39 H 6.291954 4.959200 4.300408 0.000000 40 H 4.750639 4.297057 4.959206 2.480373 0.000000 41 H 8.262571 8.872394 10.181827 7.468414 5.552273 42 H 11.069565 12.229771 13.941303 11.687615 9.578425 43 H 9.649592 11.089907 13.088999 11.590454 9.267729 44 H 5.959304 7.005653 8.971290 8.264003 6.072771 45 H 4.826628 5.466939 7.273191 6.602176 4.538052 46 H 5.805937 6.864308 8.441851 6.355390 4.010022 47 H 5.389050 6.971825 8.869969 7.526406 5.130864 48 H 6.710905 8.106946 9.920528 8.073309 5.681902 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957376 4.500020 0.000000 45 H 4.551775 7.167039 6.063528 1.778651 0.000000 46 H 3.526551 6.486301 6.131785 4.755636 4.373540 47 H 4.898596 6.915773 6.024326 4.920829 4.846717 48 H 3.518239 5.189467 4.628735 4.444695 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460806422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000016 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000036 -0.000027 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1355 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000009 -0.000003617 -0.000001711 2 9 -0.000001046 -0.000001515 -0.000000367 3 9 0.000001546 0.000003765 0.000001288 4 8 0.000000678 0.000001139 0.000000288 5 7 -0.000002482 0.000000998 0.000001197 6 7 -0.000002467 0.000001552 0.000001557 7 7 -0.000003560 0.000002698 0.000002388 8 7 0.000000766 -0.000001214 -0.000000588 9 7 0.000001206 0.000001282 0.000000256 10 6 -0.000003221 0.000002814 0.000002325 11 6 -0.000003046 0.000001613 0.000001812 12 6 -0.000001673 -0.000000355 0.000000350 13 6 -0.000000129 0.000000083 0.000000177 14 6 0.000000831 -0.000001298 -0.000000896 15 6 0.000002443 -0.000000976 -0.000001187 16 6 0.000000382 -0.000001885 -0.000001055 17 6 0.000000110 -0.000003398 -0.000001655 18 6 0.000000412 -0.000001956 -0.000001061 19 6 0.000000968 0.000000759 -0.000000080 20 6 0.000000542 -0.000001259 -0.000000782 21 6 -0.000000020 -0.000001934 -0.000000993 22 6 0.000000155 -0.000001335 -0.000000695 23 6 0.000000961 0.000000016 -0.000000211 24 6 0.000001453 0.000000799 -0.000000069 25 6 0.000001289 0.000000080 -0.000000349 26 6 0.000000091 0.000000563 0.000000253 27 6 0.000000930 0.000001890 0.000000591 28 6 0.000000899 0.000002490 0.000000822 29 6 0.000000399 0.000001655 0.000000673 30 6 -0.000000203 0.000000279 0.000000215 31 6 -0.000000537 -0.000000130 -0.000000066 32 1 -0.000003451 0.000003571 0.000002789 33 1 -0.000003028 0.000001147 0.000001532 34 1 0.000000541 0.000000686 0.000000126 35 1 0.000000180 -0.000002137 -0.000001112 36 1 -0.000000155 -0.000004213 -0.000001963 37 1 -0.000000647 -0.000003017 -0.000001207 38 1 -0.000000348 -0.000001855 -0.000000759 39 1 0.000002070 0.000001833 0.000000201 40 1 0.000001789 0.000000649 -0.000000267 41 1 0.000001236 0.000002596 0.000000858 42 1 0.000000516 0.000002081 0.000000850 43 1 -0.000000697 -0.000000394 0.000000071 44 1 -0.000002292 -0.000001082 0.000000189 45 1 -0.000001848 -0.000000748 0.000000263 46 1 0.000002917 -0.000000168 -0.000001003 47 1 0.000002931 -0.000001933 -0.000001849 48 1 0.000002601 -0.000000623 -0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000065 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 73 77 96 105 108 110 112 151 DE= -7.55D-11 DEPred=-7.53D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00174 0.00227 0.00386 0.00409 0.00465 Eigenvalues --- 0.00760 0.00890 0.00996 0.01412 0.01641 Eigenvalues --- 0.01712 0.01837 0.01927 0.02045 0.02106 Eigenvalues --- 0.02151 0.02154 0.02185 0.02202 0.02206 Eigenvalues --- 0.02211 0.02217 0.02233 0.02237 0.02256 Eigenvalues --- 0.02268 0.02281 0.02306 0.02362 0.02408 Eigenvalues --- 0.02515 0.02957 0.03472 0.04443 0.04603 Eigenvalues --- 0.04749 0.05135 0.05348 0.05503 0.05552 Eigenvalues --- 0.05671 0.05871 0.06649 0.06889 0.07240 Eigenvalues --- 0.07638 0.08527 0.08870 0.09571 0.12379 Eigenvalues --- 0.14474 0.15265 0.15631 0.15745 0.15913 Eigenvalues --- 0.15950 0.15972 0.15996 0.15997 0.16003 Eigenvalues --- 0.16014 0.16024 0.16146 0.17262 0.17753 Eigenvalues --- 0.18839 0.19722 0.20068 0.21988 0.22155 Eigenvalues --- 0.22754 0.22864 0.22981 0.23797 0.24294 Eigenvalues --- 0.24434 0.24577 0.24671 0.24907 0.25004 Eigenvalues --- 0.25234 0.25688 0.25914 0.26567 0.27955 Eigenvalues --- 0.29119 0.29283 0.30026 0.30494 0.31852 Eigenvalues --- 0.33295 0.34022 0.34387 0.34490 0.34617 Eigenvalues --- 0.34657 0.34860 0.34970 0.35224 0.35426 Eigenvalues --- 0.35488 0.35515 0.35534 0.35574 0.35698 Eigenvalues --- 0.35720 0.35976 0.36139 0.36425 0.36646 Eigenvalues --- 0.38662 0.40059 0.40784 0.42543 0.42693 Eigenvalues --- 0.43413 0.43652 0.45093 0.45842 0.46237 Eigenvalues --- 0.46567 0.47029 0.47212 0.47452 0.48006 Eigenvalues --- 0.48250 0.49325 0.49877 0.51098 0.53053 Eigenvalues --- 0.53530 0.54152 0.55967 0.60171 0.60753 Eigenvalues --- 0.65077 0.69860 1.29490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.83539737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74198801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 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0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.173753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962881 7.941645 6.658580 2 9 0 -2.021687 10.798235 2.891799 3 9 0 2.340147 9.548757 -0.065749 4 8 0 1.107778 8.410790 4.429548 5 7 0 1.137136 11.162238 5.060788 6 7 0 2.176277 10.890382 5.875266 7 7 0 2.718755 12.534281 4.423072 8 7 0 -0.480997 7.355510 6.489418 9 7 0 3.709334 4.232376 12.048034 10 6 0 3.097598 11.737390 5.457397 11 6 0 1.479980 12.138120 4.199654 12 6 0 -0.086304 10.389849 5.134544 13 6 0 -0.045579 9.171299 4.177166 14 6 0 -1.328656 8.303230 4.361999 15 6 0 -1.298333 7.074213 3.443586 16 6 0 -1.460459 7.856817 5.794838 17 6 0 -2.194800 7.253636 8.031950 18 6 0 -0.875207 7.013562 7.768230 19 6 0 2.936697 4.705305 11.327145 20 6 0 0.108120 6.427772 8.697542 21 6 0 -0.141873 6.379974 10.075012 22 6 0 0.780136 5.813330 10.940735 23 6 0 1.975531 5.291997 10.432143 24 6 0 2.241576 5.342729 9.059779 25 6 0 1.310158 5.908447 8.201745 26 6 0 0.055296 9.666600 2.739414 27 6 0 1.169644 9.361767 1.958926 28 6 0 1.256979 9.855267 0.666159 29 6 0 0.273912 10.652399 0.102195 30 6 0 -0.842607 10.962917 0.872040 31 6 0 -0.929577 10.468189 2.162369 32 1 0 4.074057 11.786655 5.917584 33 1 0 0.802413 12.521216 3.448742 34 1 0 0.991277 7.990991 5.300412 35 1 0 -2.195758 8.921225 4.114655 36 1 0 -2.751497 7.047810 8.933986 37 1 0 -1.055135 6.803926 10.478659 38 1 0 0.585970 5.779364 12.006707 39 1 0 3.170542 4.938157 8.674161 40 1 0 1.505553 5.945721 7.136346 41 1 0 1.963366 8.748337 2.365240 42 1 0 0.385675 11.017550 -0.911549 43 1 0 -1.644737 11.582310 0.488396 44 1 0 -0.932459 11.037348 4.898146 45 1 0 -0.174703 10.048351 6.167512 46 1 0 -0.408005 6.477755 3.652710 47 1 0 -2.184034 6.456668 3.607612 48 1 0 -1.277976 7.380598 2.395321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664649 4.225887 4.798062 0.000000 5 N 5.453008 3.849049 5.507445 2.823083 0.000000 6 N 5.976585 5.150968 6.092822 3.062706 1.347996 7 N 7.640077 5.275457 5.404277 4.427015 2.188767 8 N 2.555762 5.212384 7.465883 2.807292 4.376131 9 N 9.344696 12.640877 13.299712 9.070202 10.171568 10 C 7.251202 5.802705 5.989073 4.010253 2.081228 11 C 6.587544 3.970824 5.063433 3.752915 1.345897 12 C 4.073216 2.990383 5.799840 2.416511 1.448734 13 C 4.022452 2.864280 4.882263 1.404386 2.478597 14 C 2.841782 2.977723 5.883571 2.439742 3.839578 15 C 3.722814 3.833543 5.628263 2.923684 5.025814 16 C 1.735085 4.170678 7.187054 2.960868 4.267568 17 C 1.717396 6.246224 9.560652 5.022284 5.933530 18 C 2.539891 6.278356 8.839510 4.126896 5.347081 19 C 8.189897 11.526684 12.394069 8.040672 9.175926 20 C 3.985000 7.572561 9.566492 4.811180 6.058054 21 C 4.697756 8.640214 10.910392 6.128386 7.046159 22 C 6.072623 9.873442 11.727308 7.017814 7.956886 23 C 6.756354 10.156436 11.333962 6.819898 8.000880 24 C 6.293369 9.272645 10.048665 5.668998 7.146916 25 C 4.977360 7.950267 9.091985 4.531241 6.123550 26 C 5.238772 2.370164 3.619858 2.354003 2.965821 27 C 6.417262 3.621917 2.346136 2.648047 3.586684 28 C 7.574846 4.073367 1.342717 4.033841 4.586426 29 C 7.798154 3.615651 2.348522 4.944302 5.058926 30 C 6.863505 2.344520 3.606829 4.793038 4.637318 31 C 5.543796 1.354143 4.062138 3.677473 3.626823 32 H 8.053054 6.876806 6.619284 4.733871 3.122420 33 H 6.741882 3.354757 4.853018 4.236842 2.134843 34 H 4.181199 4.770744 5.748197 0.973760 3.183631 35 H 2.831892 2.246963 6.200323 3.357537 4.126196 36 H 2.453792 7.148870 10.638365 6.086188 6.859420 37 H 4.418925 8.628393 11.412562 6.622080 7.290696 38 H 6.772906 10.727092 12.768307 8.038037 8.804823 39 H 7.120561 9.733215 9.916311 5.859259 7.478662 40 H 4.917202 7.348776 8.096209 3.682601 5.626342 41 H 6.584180 4.512206 2.586957 2.259941 3.711544 42 H 8.830678 4.506544 2.587023 5.986981 6.021166 43 H 7.284444 2.556014 4.507962 5.759128 5.368617 44 H 4.099405 2.295435 6.129120 3.358714 2.079729 45 H 3.528922 3.834576 6.740001 2.710514 2.046095 46 H 4.207805 4.674346 5.550706 2.576373 5.129769 47 H 3.481403 4.403175 6.597182 3.915379 5.940057 48 H 4.618339 3.532682 4.883502 3.300181 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464707 6.428675 0.000000 9 N 9.207734 11.315605 7.629617 0.000000 10 C 1.319421 1.359553 5.750851 10.006796 0.000000 11 C 2.202126 1.319630 5.653478 11.360805 2.087868 12 C 2.432791 3.601824 3.346443 10.005883 3.472367 13 C 3.282595 4.360236 2.972068 10.022120 4.254806 14 C 4.611711 5.855514 2.478429 10.051285 5.708334 15 C 5.705184 6.848994 3.166111 10.353226 6.717505 16 C 4.736541 6.420765 1.301190 8.886270 5.995715 17 C 6.081408 8.065496 2.308009 7.753434 7.398774 18 C 5.284373 7.388165 1.381191 6.860738 6.590727 19 C 8.279878 10.440621 6.489054 1.157718 9.161335 20 C 5.670749 7.897845 2.466489 5.386493 6.901273 21 C 6.584486 8.831937 3.731376 4.830817 7.779361 22 C 7.306479 9.560824 4.876782 3.507952 8.398340 23 C 7.221310 9.439914 5.083079 2.596146 8.218894 24 C 6.397018 8.570015 4.250935 3.509539 7.389291 25 C 5.566178 7.756557 2.869545 4.833136 6.686028 26 C 3.978665 4.260553 4.437486 11.381265 4.575064 27 C 4.322927 4.305416 5.222551 11.599602 4.647568 28 C 5.389933 4.840279 6.571126 12.929734 5.466830 29 C 6.083089 5.309304 7.227446 13.990064 6.150495 30 C 5.843902 5.268995 6.685737 13.817496 6.095122 31 C 4.859031 4.763385 5.349145 12.575025 5.355952 32 H 2.099207 2.151594 6.380483 9.735634 1.080589 33 H 3.230347 2.149850 6.130039 12.292391 3.149119 34 H 3.184517 4.939168 1.996287 8.188127 4.300784 35 H 5.108035 6.107514 3.321351 10.945041 6.144377 36 H 6.957304 8.965119 3.350487 7.704953 8.263822 37 H 6.952148 9.151466 4.067914 5.637019 8.172963 38 H 8.139173 10.377340 5.836363 3.485726 9.203250 39 H 6.652169 8.716476 4.893918 3.488759 7.522132 40 H 5.146830 7.227920 2.520397 5.649503 6.236739 41 H 4.117520 4.374775 4.992366 10.825839 4.447736 42 H 7.020206 6.016802 8.302768 15.001203 6.959609 43 H 6.640579 5.952142 7.431850 14.707578 6.870572 44 H 3.261993 3.974652 4.036322 10.907556 4.128460 45 H 2.514265 4.194641 2.729255 9.137388 3.750343 46 H 5.575800 6.859416 2.970302 9.616427 6.573425 47 H 6.619092 7.851094 3.465986 10.531856 7.694372 48 H 6.029964 6.829793 4.171023 11.311915 6.892285 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336145 1.550192 0.000000 14 C 4.756171 2.548380 1.560126 0.000000 15 C 5.825274 3.914306 2.550549 1.534563 0.000000 16 C 5.433262 2.956440 2.519248 1.506547 2.483372 17 C 7.214478 4.761991 4.812063 3.914128 4.678561 18 C 6.674034 4.354077 4.270814 3.670323 4.345717 19 C 10.400475 8.933134 8.942106 8.924772 9.257306 20 C 7.397369 5.332055 5.290024 4.937469 5.477230 21 C 8.384896 6.363208 6.525746 6.143768 6.767214 22 C 9.270109 7.443595 7.596290 7.343458 7.881440 23 C 9.271401 7.635693 7.632732 7.538688 7.920506 24 C 8.389171 6.804404 6.612786 6.601535 6.860804 25 C 7.406375 5.607209 5.355507 5.238508 5.550073 26 C 3.204752 2.505950 1.524018 2.531182 3.008096 27 C 3.581243 3.566357 2.536460 3.624466 3.678047 28 C 4.212687 4.696451 3.806789 4.770069 4.688068 29 C 4.522293 5.052051 4.347542 5.121791 5.142009 30 C 4.224751 4.366845 3.843047 4.414747 4.684288 31 C 3.570037 3.090481 2.553975 3.112023 3.646447 32 H 3.131142 4.457895 5.180786 6.613880 7.562431 33 H 1.081539 2.859104 3.531521 4.813201 5.838065 34 H 4.318469 2.634998 1.931289 2.521944 3.087167 35 H 4.885354 2.765290 2.165576 1.093144 2.160361 36 H 8.138215 5.719112 5.870139 4.950114 5.679514 37 H 8.620112 6.508229 6.806795 6.303670 7.044462 38 H 10.108566 8.302720 8.556038 8.275098 8.863085 39 H 8.643997 7.270274 6.963181 7.082460 7.203645 40 H 6.853512 5.127523 4.644040 4.613848 4.771976 41 H 3.884503 3.816379 2.738217 3.875896 3.821545 42 H 5.345799 6.096885 5.430437 6.173878 6.111709 43 H 4.883259 5.043547 4.687997 5.084985 5.401489 44 H 2.742161 1.091383 2.188266 2.814219 4.237458 45 H 3.313243 1.091540 2.178847 2.763500 4.186624 46 H 5.991942 4.195689 2.767957 2.164035 1.091870 47 H 6.786339 4.711889 3.502371 2.170383 1.092123 48 H 5.787569 4.240167 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025210 2.502091 3.721551 1.400788 22 C 5.972969 4.402925 3.774321 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539454 4.938566 3.764853 2.455697 2.420779 25 C 4.155197 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761375 10.327926 6.781747 27 C 4.888407 7.255710 6.591167 10.609837 7.425907 28 C 6.138535 8.540384 7.941090 11.958268 8.807424 29 C 6.574914 8.973692 8.563276 12.979131 9.578880 30 C 5.853506 8.176277 7.947069 12.757353 9.094498 31 C 4.505100 6.810737 6.585065 11.495740 7.753082 32 H 6.788929 8.019812 7.120571 8.983454 7.223189 33 H 5.690463 7.598453 7.197683 11.301012 8.072299 34 H 2.504689 4.260996 3.244881 7.134556 3.842410 35 H 2.120529 4.257471 4.328007 9.804902 5.703334 36 H 3.489345 1.079789 2.209214 6.600764 2.935602 37 H 4.817784 2.736322 2.724472 4.588994 2.160331 38 H 6.862289 5.069995 4.650051 2.672326 3.405782 39 H 6.185083 5.878842 4.636388 2.673430 3.405573 40 H 3.774806 4.025589 2.684693 4.598869 2.150006 41 H 4.927425 7.185825 6.345016 9.879737 6.994641 42 H 7.640292 10.040522 9.641592 14.004920 10.652592 43 H 6.486261 8.714655 8.629115 13.629425 9.850475 44 H 3.346433 5.072545 4.942825 9.818205 6.063531 45 H 2.568049 3.920122 3.501849 8.052997 4.426018 46 H 2.756480 4.792951 4.176466 8.557193 5.071411 47 H 2.695911 4.495559 4.397033 9.427638 5.582311 48 H 3.437557 5.712117 5.400471 10.232211 6.522816 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040634 9.090366 9.055525 7.963837 6.747996 27 C 8.745400 9.665196 9.434399 8.229448 7.135681 28 C 10.127239 11.051314 10.803434 9.580464 8.506778 29 C 10.857420 11.880521 11.761685 10.597292 9.443600 30 C 10.304809 11.424979 11.467205 10.398931 9.160056 31 C 8.941136 10.082190 10.179478 9.159740 7.891877 32 H 8.018134 8.471280 8.183253 7.399700 6.885482 33 H 9.083721 10.056152 10.119570 9.224186 8.159507 34 H 5.164902 6.049796 5.881155 4.765436 3.585583 35 H 6.797225 8.069097 8.395333 7.546511 6.170299 36 H 2.925420 4.245399 5.260433 5.277680 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335572 9.140755 8.776180 7.516143 6.523529 42 H 11.936915 12.950526 12.805816 11.622192 10.488552 43 H 11.010273 12.182468 12.310665 11.291786 10.020972 44 H 7.008288 8.169224 8.490617 7.734492 6.499901 45 H 5.359722 6.452192 6.740436 6.028805 4.845794 46 H 6.428558 7.414070 7.283404 6.127394 4.895907 47 H 6.782594 7.935671 8.076674 7.110065 5.797929 48 H 7.827492 8.928395 8.918411 7.807378 6.525352 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544894 5.476009 6.264476 7.038920 7.092929 33 H 3.034825 3.512339 3.880294 3.869259 3.431294 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741189 4.020842 4.968496 5.019568 4.063751 36 H 7.287584 8.329538 9.607636 10.007332 9.163345 37 H 8.326096 9.169407 10.532887 11.146663 10.470410 38 H 10.063545 10.683267 12.069435 12.867061 12.364904 39 H 8.202692 8.286513 9.589984 10.701478 10.643129 40 H 5.939798 6.211915 7.563707 8.552721 8.362275 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983142 4.909243 4.960308 4.027796 45 H 3.456949 4.471115 5.687872 6.111808 5.415215 46 H 3.349253 3.698027 4.806168 5.522574 5.295063 47 H 4.008993 4.733383 5.660670 5.994464 5.439583 48 H 2.668674 3.179043 3.942079 4.286195 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393462 0.000000 33 H 2.978165 4.163943 0.000000 34 H 4.435483 4.928641 4.897682 0.000000 35 H 2.794232 7.125436 4.732062 3.525415 0.000000 36 H 7.802127 8.839883 8.525043 5.301020 5.200431 37 H 9.088634 8.481722 9.249736 5.693080 6.803273 38 H 11.008768 9.237517 10.896705 7.073186 8.938333 39 H 9.476058 7.437539 9.508724 5.044915 8.090186 40 H 7.150037 6.496084 7.571656 2.796116 5.628850 41 H 3.371672 5.128893 4.093459 3.183357 4.515380 42 H 3.388311 7.799535 4.631071 6.936517 6.026699 43 H 2.134222 7.888121 3.953952 6.557564 4.531529 44 H 2.794356 5.163906 2.704149 3.625310 2.586070 45 H 4.097228 4.597405 3.802832 2.518751 3.093429 46 H 4.291471 7.307733 6.166858 2.638711 3.062679 47 H 4.444625 8.538644 6.761867 3.911818 2.516202 48 H 3.115906 7.775856 5.644792 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307192 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750641 4.297057 4.959206 2.480373 0.000000 41 H 8.262575 8.872409 10.181842 7.468415 5.552269 42 H 11.069564 12.229774 13.941307 11.687615 9.578423 43 H 9.649591 11.089902 13.088993 11.590446 9.267724 44 H 5.959305 7.005643 8.971268 8.263960 6.072735 45 H 4.826644 5.466940 7.273175 6.602124 4.538004 46 H 5.805928 6.864309 8.441860 6.355417 4.010048 47 H 5.389038 6.971821 8.869976 7.526439 5.130895 48 H 6.710898 8.106945 9.920533 8.073330 5.681921 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476716 5.957384 4.500025 0.000000 45 H 4.551775 7.167041 6.063530 1.778651 0.000000 46 H 3.526545 6.486303 6.131793 4.755634 4.373536 47 H 4.898588 6.915769 6.024330 4.920828 4.846719 48 H 3.518226 5.189465 4.628744 4.444698 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460393868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000013 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2564. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2564. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2215 1141. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000107 -0.000003524 -0.000001733 2 9 -0.000001039 -0.000001557 -0.000000426 3 9 0.000001656 0.000003774 0.000001210 4 8 0.000000573 0.000001119 0.000000358 5 7 -0.000002191 0.000001021 0.000001340 6 7 -0.000002719 0.000001728 0.000001812 7 7 -0.000003499 0.000002851 0.000002280 8 7 0.000000487 -0.000001097 -0.000000923 9 7 0.000001109 0.000001281 0.000000141 10 6 -0.000003496 0.000002590 0.000002282 11 6 -0.000002908 0.000001442 0.000001588 12 6 -0.000001788 -0.000000329 0.000000480 13 6 0.000000076 0.000000192 -0.000000191 14 6 0.000000591 -0.000001427 -0.000000762 15 6 0.000002459 -0.000000910 -0.000001245 16 6 0.000000590 -0.000002051 -0.000001058 17 6 -0.000000024 -0.000003457 -0.000001608 18 6 0.000000494 -0.000001871 -0.000000956 19 6 0.000001228 0.000000654 0.000000178 20 6 0.000000644 -0.000001278 -0.000000841 21 6 -0.000000016 -0.000001954 -0.000000819 22 6 0.000000050 -0.000001283 -0.000000647 23 6 0.000000816 0.000000087 -0.000000338 24 6 0.000001482 0.000000766 -0.000000172 25 6 0.000001312 0.000000091 -0.000000396 26 6 0.000000184 0.000000593 0.000000206 27 6 0.000000681 0.000001991 0.000000763 28 6 0.000000881 0.000002410 0.000001007 29 6 0.000000466 0.000001675 0.000000553 30 6 -0.000000350 0.000000292 0.000000309 31 6 -0.000000265 -0.000000323 0.000000163 32 1 -0.000003501 0.000003627 0.000002803 33 1 -0.000003034 0.000001096 0.000001456 34 1 0.000000688 0.000000680 0.000000129 35 1 0.000000225 -0.000002142 -0.000001062 36 1 -0.000000196 -0.000004218 -0.000001895 37 1 -0.000000670 -0.000002993 -0.000001186 38 1 -0.000000355 -0.000001845 -0.000000748 39 1 0.000002088 0.000001798 0.000000168 40 1 0.000001805 0.000000637 -0.000000263 41 1 0.000001224 0.000002653 0.000000808 42 1 0.000000491 0.000002096 0.000000799 43 1 -0.000000741 -0.000000376 0.000000002 44 1 -0.000002208 -0.000001083 0.000000230 45 1 -0.000001796 -0.000000686 0.000000193 46 1 0.000002862 -0.000000156 -0.000001008 47 1 0.000002937 -0.000001932 -0.000001860 48 1 0.000002589 -0.000000651 -0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001583 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 0.000000071 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 73 76 77 96 105 108 110 112 152 DE= 2.23D-11 DEPred=-2.17D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00172 0.00226 0.00375 0.00421 0.00476 Eigenvalues --- 0.00728 0.00890 0.00991 0.01391 0.01637 Eigenvalues --- 0.01720 0.01839 0.01925 0.02046 0.02107 Eigenvalues --- 0.02151 0.02154 0.02184 0.02204 0.02206 Eigenvalues --- 0.02211 0.02218 0.02233 0.02238 0.02256 Eigenvalues --- 0.02267 0.02281 0.02305 0.02357 0.02413 Eigenvalues --- 0.02515 0.02975 0.03458 0.04431 0.04585 Eigenvalues --- 0.04733 0.05153 0.05315 0.05489 0.05558 Eigenvalues --- 0.05671 0.05872 0.06690 0.06873 0.07225 Eigenvalues --- 0.07783 0.08489 0.08872 0.09623 0.12411 Eigenvalues --- 0.14501 0.15296 0.15645 0.15767 0.15915 Eigenvalues --- 0.15945 0.15977 0.15997 0.15997 0.16007 Eigenvalues --- 0.16016 0.16024 0.16140 0.17238 0.17788 Eigenvalues --- 0.18866 0.19637 0.20075 0.22000 0.22191 Eigenvalues --- 0.22771 0.22856 0.22997 0.23807 0.24285 Eigenvalues --- 0.24370 0.24588 0.24654 0.24916 0.24993 Eigenvalues --- 0.25258 0.25751 0.25932 0.26609 0.27927 Eigenvalues --- 0.29201 0.29383 0.30039 0.30501 0.31983 Eigenvalues --- 0.33199 0.33939 0.34299 0.34487 0.34606 Eigenvalues --- 0.34660 0.34861 0.34964 0.35228 0.35436 Eigenvalues --- 0.35487 0.35514 0.35538 0.35577 0.35698 Eigenvalues --- 0.35777 0.35975 0.36174 0.36323 0.36745 Eigenvalues --- 0.38628 0.39706 0.40924 0.42552 0.42761 Eigenvalues --- 0.43527 0.43992 0.45120 0.45842 0.46238 Eigenvalues --- 0.46679 0.47023 0.47205 0.47554 0.48026 Eigenvalues --- 0.48237 0.49385 0.49885 0.51280 0.53195 Eigenvalues --- 0.53612 0.54166 0.55884 0.60291 0.61390 Eigenvalues --- 0.64758 0.73307 1.29502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-8.28017613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72165865D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 0.00000 0.00000 3.12135 D3 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.21175 0.00000 0.00000 0.00002 0.00002 1.21177 D6 -0.90990 -0.00000 0.00000 0.00002 0.00002 -0.90988 D7 -3.00712 -0.00000 0.00000 0.00002 0.00002 -3.00710 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 -0.00000 -0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 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0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 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 0.000031 0.000004 NO Predicted change in Energy=-2.772736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962865 7.941697 6.658604 2 9 0 -2.021701 10.798215 2.891776 3 9 0 2.340161 9.548756 -0.065738 4 8 0 1.107781 8.410818 4.429564 5 7 0 1.137117 11.162263 5.060786 6 7 0 2.176236 10.890435 5.875302 7 7 0 2.718753 12.534282 4.423063 8 7 0 -0.480995 7.355510 6.489421 9 7 0 3.709325 4.232307 12.048005 10 6 0 3.097568 11.737428 5.457426 11 6 0 1.479985 12.138112 4.199624 12 6 0 -0.086322 10.389872 5.134534 13 6 0 -0.045581 9.171313 4.177169 14 6 0 -1.328651 8.303233 4.362005 15 6 0 -1.298314 7.074210 3.443602 16 6 0 -1.460454 7.856831 5.794846 17 6 0 -2.194786 7.253681 8.031971 18 6 0 -0.875199 7.013578 7.768239 19 6 0 2.936691 4.705253 11.327124 20 6 0 0.108124 6.427772 8.697544 21 6 0 -0.141861 6.379975 10.075016 22 6 0 0.780145 5.813313 10.940731 23 6 0 1.975529 5.291963 10.432129 24 6 0 2.241567 5.342695 9.059764 25 6 0 1.310151 5.908430 8.201737 26 6 0 0.055295 9.666600 2.739412 27 6 0 1.169649 9.361771 1.958933 28 6 0 1.256987 9.855261 0.666162 29 6 0 0.273915 10.652378 0.102186 30 6 0 -0.842611 10.962892 0.872023 31 6 0 -0.929584 10.468174 2.162355 32 1 0 4.074015 11.786710 5.917639 33 1 0 0.802440 12.521181 3.448679 34 1 0 0.991276 7.991013 5.300424 35 1 0 -2.195759 8.921218 4.114653 36 1 0 -2.751479 7.047872 8.934013 37 1 0 -1.055114 6.803939 10.478669 38 1 0 0.585985 5.779347 12.006704 39 1 0 3.170524 4.938110 8.674139 40 1 0 1.505541 5.945704 7.136338 41 1 0 1.963376 8.748353 2.365256 42 1 0 0.385679 11.017522 -0.911560 43 1 0 -1.644747 11.582273 0.488368 44 1 0 -0.932477 11.037365 4.898123 45 1 0 -0.174729 10.048384 6.167506 46 1 0 -0.407981 6.477761 3.652734 47 1 0 -2.184009 6.456657 3.607629 48 1 0 -1.277955 7.380585 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820215 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664639 4.225886 4.798063 0.000000 5 N 5.452973 3.849060 5.507447 2.823075 0.000000 6 N 5.976535 5.150980 6.092859 3.062720 1.347996 7 N 7.640043 5.275478 5.404261 4.426988 2.188767 8 N 2.555761 5.212392 7.465880 2.807294 4.376146 9 N 9.344696 12.640899 13.299700 9.070206 10.171616 10 C 7.251155 5.802723 5.989099 4.010248 2.081227 11 C 6.587518 3.970843 5.063397 3.752883 1.345897 12 C 4.073186 2.990384 5.799839 2.416510 1.448734 13 C 4.022439 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883572 2.439743 3.839578 15 C 3.722835 3.833538 5.628263 2.923686 5.025812 16 C 1.735085 4.170677 7.187053 2.960866 4.267563 17 C 1.717396 6.246221 9.560649 5.022276 5.933509 18 C 2.539891 6.278362 8.839506 4.126893 5.347084 19 C 8.189897 11.526705 12.394058 8.040675 9.175971 20 C 3.985000 7.572573 9.566485 4.811179 6.058072 21 C 4.697757 8.640230 10.910385 6.128382 7.046174 22 C 6.072623 9.873462 11.727299 7.017811 7.956912 23 C 6.756355 10.156455 11.333952 6.819900 8.000917 24 C 6.293369 9.272660 10.048655 5.669004 7.146958 25 C 4.977360 7.950278 9.091977 4.531246 6.123584 26 C 5.238763 2.370164 3.619858 2.354003 2.965826 27 C 6.417257 3.621917 2.346136 2.648048 3.586687 28 C 7.574842 4.073366 1.342717 4.033841 4.586431 29 C 7.798150 3.615651 2.348522 4.944302 5.058934 30 C 6.863498 2.344520 3.606829 4.793038 4.637328 31 C 5.543786 1.354142 4.062138 3.677473 3.626832 32 H 8.053002 6.876825 6.619327 4.733874 3.122419 33 H 6.741870 3.354776 4.852941 4.236798 2.134843 34 H 4.181186 4.770744 5.748196 0.973760 3.183634 35 H 2.831890 2.246962 6.200327 3.357538 4.126198 36 H 2.453792 7.148865 10.638362 6.086179 6.859393 37 H 4.418927 8.628411 11.412557 6.622073 7.290701 38 H 6.772907 10.727114 12.768299 8.038033 8.804846 39 H 7.120560 9.733229 9.916301 5.859268 7.478713 40 H 4.917201 7.348782 8.096201 3.682611 5.626379 41 H 6.584176 4.512205 2.586957 2.259942 3.711542 42 H 8.830675 4.506544 2.587024 5.986981 6.021173 43 H 7.284437 2.556014 4.507962 5.759128 5.368629 44 H 4.099381 2.295437 6.129114 3.358713 2.079731 45 H 3.528882 3.834573 6.740002 2.710516 2.046093 46 H 4.207826 4.674341 5.550705 2.576375 5.129765 47 H 3.481437 4.403170 6.597183 3.915381 5.940056 48 H 4.618358 3.532676 4.883504 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464719 6.428678 0.000000 9 N 9.207785 11.315643 7.629616 0.000000 10 C 1.319421 1.359553 5.750856 10.006839 0.000000 11 C 2.202126 1.319630 5.653486 11.360845 2.087867 12 C 2.432790 3.601824 3.346466 10.005929 3.472366 13 C 3.282607 4.360226 2.972076 10.022134 4.254809 14 C 4.611715 5.855509 2.478427 10.051281 5.708333 15 C 5.705194 6.848982 3.166094 10.353194 6.717506 16 C 4.736532 6.420756 1.301190 8.886269 5.995703 17 C 6.081368 8.065472 2.308009 7.753435 7.398735 18 C 5.284362 7.388157 1.381191 6.860738 6.590713 19 C 8.279923 10.440654 6.489053 1.157718 9.161371 20 C 5.670758 7.897850 2.466489 5.386493 6.901274 21 C 6.584483 8.831941 3.731377 4.830817 7.779354 22 C 7.306491 9.560838 4.876782 3.507953 8.398346 23 C 7.221346 9.439938 5.083079 2.596146 8.218921 24 C 6.397069 8.570042 4.250933 3.509539 7.389330 25 C 5.566218 7.756575 2.869543 4.833136 6.686055 26 C 3.978689 4.260551 4.437489 11.381274 4.575081 27 C 4.322959 4.305402 5.222550 11.599601 4.647588 28 C 5.389967 4.840271 6.571125 12.929731 5.466856 29 C 6.083121 5.309310 7.227447 13.990066 6.150524 30 C 5.843927 5.269010 6.685741 13.817506 6.095150 31 C 4.859052 4.763398 5.349150 12.575038 5.355974 32 H 2.099207 2.151594 6.380485 9.735677 1.080589 33 H 3.230348 2.149850 6.130047 12.292430 3.149119 34 H 3.184535 4.939153 1.996286 8.188132 4.300785 35 H 5.108037 6.107518 3.321352 10.945044 6.144379 36 H 6.957253 8.965088 3.350487 7.704955 8.263773 37 H 6.952126 9.151463 4.067917 5.637019 8.172941 38 H 8.139178 10.377353 5.836365 3.485727 9.203251 39 H 6.652238 8.716511 4.893915 3.488759 7.522187 40 H 5.146883 7.227939 2.520393 5.649502 6.236776 41 H 4.117553 4.374748 4.992364 10.825832 4.447750 42 H 7.020238 6.016810 8.302770 15.001204 6.959641 43 H 6.640602 5.952165 7.431855 14.707593 6.870601 44 H 3.261988 3.974661 4.036350 10.907610 4.128459 45 H 2.514253 4.194641 2.729285 9.137445 3.750335 46 H 5.575811 6.859396 2.970280 9.616385 6.573423 47 H 6.619098 7.851085 3.465965 10.531813 7.694372 48 H 6.029979 6.829784 4.171009 11.311882 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956441 2.519247 1.506546 2.483372 17 C 7.214464 4.761980 4.812057 3.914128 4.678569 18 C 6.674036 4.354088 4.270816 3.670322 4.345709 19 C 10.400512 8.933178 8.942119 8.924769 9.257275 20 C 7.397383 5.332080 5.290031 4.937467 5.477213 21 C 8.384913 6.363232 6.525752 6.143769 6.767201 22 C 9.270134 7.443626 7.596299 7.343457 7.881421 23 C 9.271431 7.635733 7.632743 7.538685 7.920478 24 C 8.389199 6.804446 6.612798 6.601529 6.860771 25 C 7.406396 5.607245 5.355517 5.238503 5.550044 26 C 3.204737 2.505951 1.524018 2.531182 3.008094 27 C 3.581212 3.566357 2.536460 3.624467 3.678046 28 C 4.212659 4.696450 3.806789 4.770070 4.688068 29 C 4.522279 5.052050 4.347542 5.121792 5.142009 30 C 4.224752 4.366845 3.843046 4.414747 4.684286 31 C 3.570039 3.090481 2.553974 3.112022 3.646443 32 H 3.131142 4.457894 5.180793 6.613881 7.562436 33 H 1.081539 2.859106 3.531495 4.813190 5.838038 34 H 4.318453 2.635007 1.931291 2.521939 3.087157 35 H 4.885358 2.765290 2.165576 1.093144 2.160361 36 H 8.138198 5.719096 5.870132 4.950114 5.679524 37 H 8.620124 6.508245 6.806800 6.303673 7.044457 38 H 10.108592 8.302750 8.556046 8.275099 8.863068 39 H 8.644029 7.270320 6.963194 7.082453 7.203607 40 H 6.853529 5.127560 4.644051 4.613839 4.771941 41 H 3.884462 3.816379 2.738217 3.875898 3.821545 42 H 5.345787 6.096884 5.430437 6.173879 6.111709 43 H 4.883270 5.043547 4.687996 5.084985 5.401486 44 H 2.742174 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991918 4.195689 2.767957 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787552 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420962 23 C 6.315767 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938567 3.764853 2.455697 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861144 6.236684 5.761375 10.327933 6.781750 27 C 4.888407 7.255705 6.591165 10.609835 7.425905 28 C 6.138535 8.540380 7.941088 11.958265 8.807421 29 C 6.574914 8.973690 8.563276 12.979133 9.578881 30 C 5.853506 8.176276 7.947071 12.757363 9.094503 31 C 4.505100 6.810734 6.585068 11.495752 7.753088 32 H 6.788915 8.019764 7.120550 8.983489 7.223184 33 H 5.690461 7.598453 7.197691 11.301047 8.072316 34 H 2.504683 4.260985 3.244875 7.134561 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817788 2.736321 2.724473 4.588994 2.160332 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405573 40 H 3.774802 4.025590 2.684693 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879730 6.994635 42 H 7.640292 10.040521 9.641592 14.004921 10.652592 43 H 6.486261 8.714654 8.629119 13.629438 9.850482 44 H 3.346441 5.072543 4.942844 9.818256 6.063563 45 H 2.568047 3.920105 3.501864 8.053052 4.426051 46 H 2.756480 4.792957 4.176455 8.557153 5.071387 47 H 2.695912 4.495571 4.397024 9.427597 5.582288 48 H 3.437557 5.712123 5.400464 10.232180 6.522800 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040638 9.090372 9.055531 7.963843 6.748000 27 C 8.745397 9.665193 9.434396 8.229446 7.135679 28 C 10.127237 11.051312 10.803431 9.580460 8.506774 29 C 10.857423 11.880525 11.761686 10.597292 9.443599 30 C 10.304818 11.424989 11.467213 10.398936 9.160060 31 C 8.941146 10.082201 10.179489 9.159748 7.891883 32 H 8.018116 8.471275 8.183276 7.399740 6.885509 33 H 9.083747 10.056184 10.119600 9.224209 8.159523 34 H 5.164898 6.049794 5.881158 4.765443 3.585589 35 H 6.797231 8.069103 8.395335 7.546510 6.170297 36 H 2.925420 4.245399 5.260434 5.277683 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335564 9.140747 8.776173 7.516138 6.523525 42 H 11.936918 12.950529 12.805817 11.622190 10.488550 43 H 11.010285 12.182482 12.310677 11.291793 10.020977 44 H 7.008322 8.169266 8.490664 7.734538 6.499941 45 H 5.359752 6.452231 6.740487 6.028860 4.845842 46 H 6.428537 7.414043 7.283367 6.127353 4.895870 47 H 6.782577 7.935646 8.076638 7.110022 5.797891 48 H 7.827480 8.928377 8.918384 7.807346 6.525324 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544918 5.476041 6.264516 7.038960 7.092964 33 H 3.034785 3.512273 3.880226 3.869209 3.431271 34 H 3.200381 3.616125 5.002241 5.883805 5.639676 35 H 2.741191 4.020844 4.968499 5.019571 4.063753 36 H 7.287578 8.329533 9.607632 10.007329 9.163342 37 H 8.326100 9.169405 10.532886 11.146668 10.470421 38 H 10.063552 10.683264 12.069433 12.867065 12.364916 39 H 8.202698 8.286511 9.589979 10.701476 10.643132 40 H 5.939801 6.211913 7.563702 8.552717 8.362274 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960303 4.027792 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349250 3.698025 4.806166 5.522572 5.295060 47 H 4.008992 4.733382 5.660670 5.994464 5.439581 48 H 2.668671 3.179042 3.942079 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928646 4.897657 0.000000 35 H 2.794233 7.125439 4.732066 3.525412 0.000000 36 H 7.802123 8.839823 8.525042 5.301009 5.200431 37 H 9.088645 8.481685 9.249764 5.693073 6.803282 38 H 11.008781 9.237504 10.896741 7.073183 8.938340 39 H 9.476066 7.437602 9.508745 5.044927 8.090183 40 H 7.150040 6.496125 7.571663 2.796128 5.628844 41 H 3.371672 5.128921 4.093387 3.183356 4.515383 42 H 3.388311 7.799580 4.631023 6.936517 6.026702 43 H 2.134222 7.888156 3.953949 6.557564 4.531530 44 H 2.794354 5.163903 2.704170 3.625319 2.586075 45 H 4.097226 4.597395 3.802842 2.518764 3.093424 46 H 4.291467 7.307737 6.166821 2.638699 3.062679 47 H 4.444622 8.538646 6.761848 3.911808 2.516202 48 H 3.115902 7.775870 5.644759 3.736520 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307189 0.000000 38 H 4.710547 2.465336 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750644 4.297057 4.959206 2.480372 0.000000 41 H 8.262569 8.872401 10.181833 7.468410 5.552267 42 H 11.069562 12.229779 13.941311 11.687611 9.578418 43 H 9.649588 11.089917 13.089009 11.590452 9.267724 44 H 5.959298 7.005671 8.971310 8.264008 6.072771 45 H 4.826621 5.466958 7.273211 6.602183 4.538053 46 H 5.805938 6.864296 8.441834 6.355370 4.010005 47 H 5.389055 6.971815 8.869954 7.526389 5.130851 48 H 6.710908 8.106940 9.920517 8.073292 5.681888 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526545 6.486302 6.131789 4.755637 4.373537 47 H 4.898588 6.915769 6.024328 4.920832 4.846718 48 H 3.518227 5.189464 4.628740 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459605855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000044 0.000014 -0.000011 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3318 628. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000061 -0.000003755 -0.000001778 2 9 -0.000001052 -0.000001539 -0.000000386 3 9 0.000001543 0.000003771 0.000001319 4 8 0.000000610 0.000001157 0.000000221 5 7 -0.000002384 0.000000914 0.000001094 6 7 -0.000002591 0.000001662 0.000001577 7 7 -0.000003594 0.000002695 0.000002369 8 7 0.000000700 -0.000001138 -0.000000645 9 7 0.000001214 0.000001296 0.000000265 10 6 -0.000003178 0.000002810 0.000002390 11 6 -0.000003009 0.000001623 0.000001784 12 6 -0.000001681 -0.000000321 0.000000391 13 6 -0.000000062 -0.000000089 0.000000060 14 6 0.000000682 -0.000001251 -0.000000893 15 6 0.000002412 -0.000001034 -0.000001228 16 6 0.000000556 -0.000001842 -0.000001095 17 6 0.000000095 -0.000003310 -0.000001628 18 6 0.000000428 -0.000001990 -0.000001101 19 6 0.000001066 0.000000654 -0.000000016 20 6 0.000000531 -0.000001263 -0.000000707 21 6 -0.000000062 -0.000001950 -0.000000976 22 6 0.000000152 -0.000001314 -0.000000655 23 6 0.000000858 0.000000091 -0.000000290 24 6 0.000001551 0.000000715 -0.000000062 25 6 0.000001279 0.000000142 -0.000000370 26 6 0.000000092 0.000000602 0.000000372 27 6 0.000000903 0.000001956 0.000000582 28 6 0.000001019 0.000002463 0.000000789 29 6 0.000000324 0.000001634 0.000000710 30 6 -0.000000268 0.000000305 0.000000156 31 6 -0.000000488 -0.000000091 0.000000000 32 1 -0.000003470 0.000003579 0.000002803 33 1 -0.000003064 0.000001088 0.000001538 34 1 0.000000612 0.000000687 0.000000216 35 1 0.000000249 -0.000002098 -0.000001054 36 1 -0.000000144 -0.000004185 -0.000001946 37 1 -0.000000629 -0.000003007 -0.000001230 38 1 -0.000000336 -0.000001852 -0.000000752 39 1 0.000002057 0.000001825 0.000000211 40 1 0.000001775 0.000000641 -0.000000284 41 1 0.000001264 0.000002585 0.000000859 42 1 0.000000523 0.000002087 0.000000829 43 1 -0.000000675 -0.000000405 0.000000064 44 1 -0.000002277 -0.000001064 0.000000177 45 1 -0.000001890 -0.000000761 0.000000290 46 1 0.000002906 -0.000000184 -0.000001007 47 1 0.000002933 -0.000001924 -0.000001845 48 1 0.000002577 -0.000000617 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004185 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000034 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 73 77 96 105 108 110 112 153 DE= -6.00D-11 DEPred=-2.77D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00177 0.00229 0.00386 0.00425 0.00455 Eigenvalues --- 0.00735 0.00899 0.00998 0.01411 0.01632 Eigenvalues --- 0.01714 0.01840 0.01927 0.02047 0.02106 Eigenvalues --- 0.02151 0.02154 0.02184 0.02203 0.02206 Eigenvalues --- 0.02211 0.02217 0.02233 0.02237 0.02257 Eigenvalues --- 0.02267 0.02281 0.02305 0.02365 0.02412 Eigenvalues --- 0.02515 0.02971 0.03464 0.04436 0.04566 Eigenvalues --- 0.04761 0.05146 0.05352 0.05458 0.05545 Eigenvalues --- 0.05673 0.05864 0.06612 0.06889 0.07191 Eigenvalues --- 0.07667 0.08492 0.08831 0.09576 0.12394 Eigenvalues --- 0.14539 0.15268 0.15644 0.15742 0.15916 Eigenvalues --- 0.15947 0.15974 0.15997 0.15997 0.16004 Eigenvalues --- 0.16014 0.16024 0.16143 0.17262 0.17826 Eigenvalues --- 0.18874 0.19667 0.19975 0.21999 0.22184 Eigenvalues --- 0.22798 0.22855 0.22989 0.23797 0.24290 Eigenvalues --- 0.24376 0.24580 0.24639 0.24904 0.24994 Eigenvalues --- 0.25257 0.25713 0.25937 0.26560 0.27954 Eigenvalues --- 0.29165 0.29262 0.30012 0.30497 0.31956 Eigenvalues --- 0.33240 0.33946 0.34276 0.34503 0.34603 Eigenvalues --- 0.34643 0.34871 0.34982 0.35218 0.35430 Eigenvalues --- 0.35487 0.35511 0.35526 0.35575 0.35692 Eigenvalues --- 0.35760 0.35964 0.36166 0.36326 0.36677 Eigenvalues --- 0.38693 0.39724 0.40472 0.42552 0.42809 Eigenvalues --- 0.43462 0.43787 0.45148 0.45843 0.46243 Eigenvalues --- 0.46613 0.47022 0.47194 0.47494 0.48013 Eigenvalues --- 0.48266 0.49306 0.49852 0.51076 0.53146 Eigenvalues --- 0.53531 0.54162 0.55930 0.60198 0.61333 Eigenvalues --- 0.64994 0.70607 1.29587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.95629699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77286507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 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-0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.038715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941663 6.658590 2 9 0 -2.021694 10.798227 2.891787 3 9 0 2.340153 9.548754 -0.065744 4 8 0 1.107777 8.410801 4.429554 5 7 0 1.137130 11.162247 5.060787 6 7 0 2.176257 10.890405 5.875287 7 7 0 2.718761 12.534274 4.423068 8 7 0 -0.480997 7.355513 6.489420 9 7 0 3.709334 4.232350 12.048021 10 6 0 3.097586 11.737404 5.457415 11 6 0 1.479989 12.138111 4.199638 12 6 0 -0.086312 10.389860 5.134538 13 6 0 -0.045581 9.171305 4.177167 14 6 0 -1.328656 8.303234 4.362003 15 6 0 -1.298331 7.074214 3.443593 16 6 0 -1.460458 7.856825 5.794842 17 6 0 -2.194796 7.253651 8.031959 18 6 0 -0.875204 7.013569 7.768234 19 6 0 2.936697 4.705286 11.327135 20 6 0 0.108122 6.427773 8.697543 21 6 0 -0.141871 6.379967 10.075013 22 6 0 0.780138 5.813316 10.940732 23 6 0 1.975533 5.291985 10.432136 24 6 0 2.241578 5.342726 9.059773 25 6 0 1.310160 5.908450 8.201742 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169645 9.361767 1.958929 28 6 0 1.256982 9.855262 0.666160 29 6 0 0.273914 10.652389 0.102191 30 6 0 -0.842608 10.962906 0.872031 31 6 0 -0.929581 10.468183 2.162362 32 1 0 4.074038 11.786676 5.917617 33 1 0 0.802436 12.521192 3.448707 34 1 0 0.991275 7.991001 5.300418 35 1 0 -2.195761 8.921226 4.114657 36 1 0 -2.751491 7.047830 8.933996 37 1 0 -1.055132 6.803917 10.478662 38 1 0 0.585972 5.779343 12.006704 39 1 0 3.170543 4.938155 8.674152 40 1 0 1.505555 5.945731 7.136344 41 1 0 1.963369 8.748342 2.365248 42 1 0 0.385677 11.017536 -0.911555 43 1 0 -1.644740 11.582294 0.488382 44 1 0 -0.932465 11.037358 4.898133 45 1 0 -0.174716 10.048368 6.167508 46 1 0 -0.408001 6.477759 3.652719 47 1 0 -2.184030 6.456668 3.607621 48 1 0 -1.277975 7.380596 2.395327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820227 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664645 4.225886 4.798061 0.000000 5 N 5.452998 3.849056 5.507444 2.823078 0.000000 6 N 5.976566 5.150976 6.092843 3.062715 1.347996 7 N 7.640068 5.275471 5.404268 4.427001 2.188767 8 N 2.555761 5.212388 7.465881 2.807292 4.376134 9 N 9.344697 12.640887 13.299703 9.070203 10.171585 10 C 7.251185 5.802717 5.989089 4.010252 2.081228 11 C 6.587539 3.970836 5.063411 3.752897 1.345897 12 C 4.073209 2.990384 5.799839 2.416510 1.448734 13 C 4.022449 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722819 3.833538 5.628264 2.923686 5.025813 16 C 1.735085 4.170679 7.187054 2.960867 4.267566 17 C 1.717396 6.246227 9.560651 5.022281 5.933525 18 C 2.539891 6.278361 8.839508 4.126894 5.347083 19 C 8.189898 11.526694 12.394061 8.040673 9.175942 20 C 3.985000 7.572568 9.566488 4.811179 6.058060 21 C 4.697757 8.640225 10.910390 6.128386 7.046170 22 C 6.072623 9.873455 11.727304 7.017814 7.956900 23 C 6.756355 10.156445 11.333955 6.819898 8.000893 24 C 6.293370 9.272650 10.048655 5.668997 7.146924 25 C 4.977360 7.950270 9.091976 4.531239 6.123555 26 C 5.238770 2.370164 3.619858 2.354003 2.965824 27 C 6.417262 3.621917 2.346136 2.648047 3.586685 28 C 7.574846 4.073367 1.342717 4.033840 4.586428 29 C 7.798155 3.615651 2.348522 4.944301 5.058930 30 C 6.863506 2.344520 3.606829 4.793038 4.637324 31 C 5.543795 1.354142 4.062138 3.677473 3.626828 32 H 8.053033 6.876818 6.619311 4.733875 3.122419 33 H 6.741885 3.354769 4.852971 4.236816 2.134843 34 H 4.181194 4.770744 5.748196 0.973760 3.183629 35 H 2.831891 2.246963 6.200327 3.357537 4.126197 36 H 2.453792 7.148872 10.638364 6.086184 6.859414 37 H 4.418926 8.628408 11.412563 6.622082 7.290709 38 H 6.772907 10.727107 12.768305 8.038038 8.804839 39 H 7.120561 9.733217 9.916298 5.859257 7.478670 40 H 4.917202 7.348773 8.096197 3.682596 5.626342 41 H 6.584179 4.512206 2.586957 2.259941 3.711541 42 H 8.830679 4.506544 2.587024 5.986981 6.021170 43 H 7.284445 2.556015 4.507962 5.759128 5.368624 44 H 4.099404 2.295436 6.129115 3.358713 2.079730 45 H 3.528910 3.834575 6.740001 2.710516 2.046094 46 H 4.207810 4.674342 5.550705 2.576376 5.129768 47 H 3.481412 4.403171 6.597184 3.915381 5.940057 48 H 4.618344 3.532675 4.883506 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464708 6.428672 0.000000 9 N 9.207750 11.315612 7.629617 0.000000 10 C 1.319421 1.359553 5.750848 10.006805 0.000000 11 C 2.202126 1.319630 5.653478 11.360816 2.087867 12 C 2.432791 3.601824 3.346452 10.005903 3.472367 13 C 3.282603 4.360231 2.972070 10.022126 4.254809 14 C 4.611713 5.855512 2.478428 10.051284 5.708334 15 C 5.705191 6.848989 3.166106 10.353216 6.717507 16 C 4.736536 6.420760 1.301190 8.886270 5.995708 17 C 6.081391 8.065489 2.308009 7.753435 7.398758 18 C 5.284366 7.388160 1.381191 6.860739 6.590718 19 C 8.279892 10.440627 6.489054 1.157718 9.161342 20 C 5.670749 7.897843 2.466489 5.386493 6.901268 21 C 6.584487 8.831941 3.731377 4.830817 7.779359 22 C 7.306484 9.560830 4.876782 3.507953 8.398342 23 C 7.221320 9.439917 5.083079 2.596146 8.218897 24 C 6.397028 8.570012 4.250934 3.509539 7.389293 25 C 5.566183 7.756551 2.869544 4.833136 6.686025 26 C 3.978680 4.260553 4.437487 11.381268 4.575075 27 C 4.322946 4.305409 5.222550 11.599600 4.647581 28 C 5.389953 4.840275 6.571125 12.929730 5.466846 29 C 6.083108 5.309308 7.227446 13.990063 6.150513 30 C 5.843917 5.269005 6.685739 13.817500 6.095139 31 C 4.859044 4.763394 5.349147 12.575030 5.355966 32 H 2.099207 2.151594 6.380479 9.735641 1.080589 33 H 3.230347 2.149850 6.130039 12.292403 3.149119 34 H 3.184524 4.939157 1.996286 8.188128 4.300782 35 H 5.108035 6.107516 3.321351 10.945043 6.144378 36 H 6.957283 8.965110 3.350487 7.704955 8.263802 37 H 6.952145 9.151474 4.067916 5.637019 8.172961 38 H 8.139179 10.377351 5.836365 3.485726 9.203254 39 H 6.652182 8.716470 4.893916 3.488760 7.522134 40 H 5.146835 7.227907 2.520394 5.649503 6.236733 41 H 4.117539 4.374760 4.992364 10.825833 4.447745 42 H 7.020225 6.016808 8.302769 15.001201 6.959629 43 H 6.640593 5.952156 7.431853 14.707584 6.870590 44 H 3.261990 3.974656 4.036335 10.907581 4.128459 45 H 2.514258 4.194641 2.729267 9.137414 3.750338 46 H 5.575809 6.859407 2.970296 9.616413 6.573427 47 H 6.619096 7.851090 3.465979 10.531841 7.694374 48 H 6.029975 6.829790 4.171019 11.311905 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756168 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956441 2.519247 1.506547 2.483372 17 C 7.214477 4.761991 4.812062 3.914128 4.678562 18 C 6.674035 4.354084 4.270815 3.670323 4.345715 19 C 10.400486 8.933153 8.942111 8.924771 9.257295 20 C 7.397373 5.332067 5.290027 4.937468 5.477224 21 C 8.384908 6.363224 6.525751 6.143770 6.767209 22 C 9.270123 7.443613 7.596296 7.343458 7.881433 23 C 9.271410 7.635710 7.632736 7.538687 7.920496 24 C 8.389171 6.804418 6.612788 6.601532 6.860793 25 C 7.406373 5.607219 5.355508 5.238506 5.550064 26 C 3.204744 2.505950 1.524018 2.531182 3.008094 27 C 3.581225 3.566356 2.536460 3.624468 3.678047 28 C 4.212670 4.696449 3.806789 4.770070 4.688069 29 C 4.522285 5.052050 4.347542 5.121792 5.142009 30 C 4.224752 4.366845 3.843047 4.414748 4.684286 31 C 3.570039 3.090480 2.553975 3.112023 3.646444 32 H 3.131142 4.457894 5.180792 6.613881 7.562437 33 H 1.081539 2.859105 3.531506 4.813194 5.838049 34 H 4.318457 2.635001 1.931290 2.521943 3.087166 35 H 4.885356 2.765288 2.165576 1.093144 2.160361 36 H 8.138214 5.719111 5.870138 4.950113 5.679515 37 H 8.620129 6.508246 6.806803 6.303673 7.044459 38 H 10.108584 8.302740 8.556045 8.275100 8.863078 39 H 8.643993 7.270286 6.963181 7.082456 7.203633 40 H 6.853500 5.127529 4.644037 4.613843 4.771966 41 H 3.884479 3.816378 2.738217 3.875898 3.821547 42 H 5.345792 6.096884 5.430437 6.173879 6.111709 43 H 4.883266 5.043547 4.687997 5.084986 5.401486 44 H 2.742168 1.091383 2.188266 2.814221 4.237459 45 H 3.313245 1.091540 2.178847 2.763498 4.186623 46 H 5.991929 4.195689 2.767957 2.164035 1.091870 47 H 6.786333 4.711889 3.502371 2.170383 1.092123 48 H 5.787560 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539453 4.938567 3.764853 2.455697 2.420779 25 C 4.155196 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327928 6.781748 27 C 4.888407 7.255708 6.591166 10.609834 7.425905 28 C 6.138535 8.540383 7.941089 11.958264 8.807422 29 C 6.574915 8.973693 8.563276 12.979130 9.578880 30 C 5.853507 8.176279 7.947071 12.757357 9.094501 31 C 4.505101 6.810738 6.585068 11.495745 7.753085 32 H 6.788922 8.019791 7.120557 8.983458 7.223180 33 H 5.690463 7.598460 7.197688 11.301022 8.072305 34 H 2.504686 4.260992 3.244879 7.134558 3.842408 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600766 2.935604 37 H 4.817787 2.736321 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878843 4.636388 2.673430 3.405573 40 H 3.774803 4.025590 2.684693 4.598869 2.150006 41 H 4.927425 7.185823 6.345014 9.879731 6.994637 42 H 7.640293 10.040523 9.641593 14.004918 10.652592 43 H 6.486263 8.714658 8.629118 13.629430 9.850479 44 H 3.346440 5.072552 4.942837 9.818229 6.063548 45 H 2.568048 3.920120 3.501858 8.053022 4.426034 46 H 2.756480 4.792952 4.176462 8.557180 5.071403 47 H 2.695911 4.495560 4.397029 9.427623 5.582303 48 H 3.437557 5.712118 5.400469 10.232201 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040639 9.090370 9.055527 7.963836 6.747994 27 C 8.745401 9.665196 9.434396 8.229443 7.135675 28 C 10.127240 11.051314 10.803430 9.580457 8.506771 29 C 10.857424 11.880525 11.761684 10.597288 9.443596 30 C 10.304816 11.424986 11.467208 10.398930 9.160054 31 C 8.941144 10.082197 10.179483 9.159740 7.891877 32 H 8.018126 8.471275 8.183252 7.399700 6.885478 33 H 9.083738 10.056170 10.119579 9.224185 8.159503 34 H 5.164902 6.049796 5.881155 4.765435 3.585581 35 H 6.797228 8.069100 8.395333 7.546510 6.170297 36 H 2.925420 4.245399 5.260434 5.277683 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140752 8.776175 7.516136 6.523522 42 H 11.936919 12.950529 12.805815 11.622187 10.488547 43 H 11.010282 12.182477 12.310671 11.291786 10.020971 44 H 7.008311 8.169249 8.490639 7.734509 6.499915 45 H 5.359742 6.452214 6.740459 6.028826 4.845811 46 H 6.428550 7.414060 7.283392 6.127382 4.895897 47 H 6.782585 7.935660 8.076661 7.110052 5.797918 48 H 7.827488 8.928389 8.918402 7.807369 6.525343 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544909 5.476030 6.264501 7.038945 7.092951 33 H 3.034802 3.512299 3.880253 3.869229 3.431280 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063754 36 H 7.287583 8.329536 9.607635 10.007333 9.163347 37 H 8.326103 9.169411 10.532891 11.146670 10.470421 38 H 10.063552 10.683268 12.069437 12.867066 12.364914 39 H 8.202689 8.286505 9.589974 10.701470 10.643124 40 H 5.939792 6.211906 7.563697 8.552712 8.362268 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027793 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349250 3.698026 4.806166 5.522571 5.295059 47 H 4.008993 4.733384 5.660672 5.994464 5.439581 48 H 2.668673 3.179045 3.942081 4.286195 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393479 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435483 4.928642 4.897665 0.000000 35 H 2.794234 7.125437 4.732064 3.525414 0.000000 36 H 7.802128 8.839856 8.525051 5.301015 5.200431 37 H 9.088645 8.481711 9.249761 5.693081 6.803278 38 H 11.008778 9.237513 10.896729 7.073187 8.938337 39 H 9.476056 7.437542 9.508715 5.044914 8.090183 40 H 7.150032 6.496080 7.571641 2.796112 5.628846 41 H 3.371672 5.128911 4.093416 3.183356 4.515383 42 H 3.388311 7.799563 4.631042 6.936517 6.026702 43 H 2.134222 7.888143 3.953950 6.557564 4.531531 44 H 2.794354 5.163904 2.704160 3.625314 2.586072 45 H 4.097226 4.597399 3.802837 2.518757 3.093424 46 H 4.291468 7.307739 6.166836 2.638710 3.062679 47 H 4.444623 8.538647 6.761856 3.911816 2.516202 48 H 3.115902 7.775868 5.644772 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307189 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750644 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872409 10.181840 7.468405 5.552259 42 H 11.069565 12.229782 13.941312 11.687606 9.578414 43 H 9.649594 11.089915 13.089005 11.590443 9.267719 44 H 5.959311 7.005668 8.971296 8.263974 6.072743 45 H 4.826640 5.466959 7.273199 6.602143 4.538015 46 H 5.805929 6.864304 8.441850 6.355403 4.010037 47 H 5.389040 6.971815 8.869965 7.526425 5.130885 48 H 6.710899 8.106943 9.920527 8.073318 5.681911 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500022 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526546 6.486301 6.131789 4.755636 4.373538 47 H 4.898590 6.915769 6.024328 4.920830 4.846718 48 H 3.518230 5.189465 4.628739 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459704976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000025 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2622 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000064 -0.000003578 -0.000001706 2 9 -0.000001095 -0.000001544 -0.000000381 3 9 0.000001606 0.000003787 0.000001266 4 8 0.000000579 0.000001112 0.000000379 5 7 -0.000002508 0.000000863 0.000001258 6 7 -0.000002601 0.000001853 0.000001782 7 7 -0.000003441 0.000002690 0.000002372 8 7 0.000000634 -0.000001277 -0.000000815 9 7 0.000001151 0.000001231 0.000000171 10 6 -0.000003272 0.000002736 0.000002298 11 6 -0.000002957 0.000001520 0.000001601 12 6 -0.000001721 -0.000000300 0.000000425 13 6 0.000000036 0.000000077 -0.000000019 14 6 0.000000706 -0.000001360 -0.000000851 15 6 0.000002422 -0.000000982 -0.000001261 16 6 0.000000479 -0.000001915 -0.000001048 17 6 0.000000063 -0.000003352 -0.000001561 18 6 0.000000444 -0.000001910 -0.000001058 19 6 0.000001307 0.000000626 0.000000270 20 6 0.000000592 -0.000001264 -0.000000778 21 6 -0.000000031 -0.000001911 -0.000000944 22 6 -0.000000085 -0.000001203 -0.000000569 23 6 0.000000780 0.000000095 -0.000000323 24 6 0.000001486 0.000000760 -0.000000402 25 6 0.000001278 0.000000102 -0.000000399 26 6 0.000000184 0.000000604 0.000000184 27 6 0.000000729 0.000002002 0.000000715 28 6 0.000000919 0.000002438 0.000000893 29 6 0.000000410 0.000001655 0.000000644 30 6 -0.000000304 0.000000279 0.000000226 31 6 -0.000000270 -0.000000310 0.000000062 32 1 -0.000003512 0.000003616 0.000002825 33 1 -0.000003051 0.000001089 0.000001454 34 1 0.000000622 0.000000713 0.000000103 35 1 0.000000231 -0.000002131 -0.000001073 36 1 -0.000000163 -0.000004192 -0.000001916 37 1 -0.000000629 -0.000002981 -0.000001191 38 1 -0.000000326 -0.000001842 -0.000000723 39 1 0.000002110 0.000001758 0.000000192 40 1 0.000001791 0.000000616 -0.000000238 41 1 0.000001229 0.000002650 0.000000834 42 1 0.000000508 0.000002090 0.000000806 43 1 -0.000000742 -0.000000391 0.000000024 44 1 -0.000002232 -0.000001098 0.000000232 45 1 -0.000001851 -0.000000707 0.000000216 46 1 0.000002888 -0.000000154 -0.000001004 47 1 0.000002951 -0.000001921 -0.000001850 48 1 0.000002593 -0.000000638 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004192 RMS 0.000001580 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 0.000000081 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 73 77 96 105 108 110 112 154 DE= 6.46D-11 DEPred=-8.04D-12 R=-8.03D+00 Trust test=-8.03D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00201 0.00337 0.00401 0.00447 Eigenvalues --- 0.00721 0.00877 0.00999 0.01391 0.01623 Eigenvalues --- 0.01720 0.01840 0.01923 0.02048 0.02106 Eigenvalues --- 0.02151 0.02154 0.02185 0.02202 0.02206 Eigenvalues --- 0.02211 0.02218 0.02233 0.02237 0.02257 Eigenvalues --- 0.02265 0.02281 0.02306 0.02351 0.02409 Eigenvalues --- 0.02514 0.03001 0.03411 0.04369 0.04512 Eigenvalues --- 0.04644 0.05088 0.05175 0.05387 0.05545 Eigenvalues --- 0.05669 0.05854 0.06576 0.06841 0.07211 Eigenvalues --- 0.07960 0.08510 0.08848 0.09652 0.12445 Eigenvalues --- 0.14607 0.15242 0.15619 0.15734 0.15917 Eigenvalues --- 0.15951 0.15968 0.15995 0.15998 0.16003 Eigenvalues --- 0.16014 0.16023 0.16152 0.17293 0.17822 Eigenvalues --- 0.18881 0.19389 0.19913 0.21997 0.22147 Eigenvalues --- 0.22536 0.22804 0.22959 0.23763 0.24274 Eigenvalues --- 0.24386 0.24535 0.24620 0.24899 0.24992 Eigenvalues --- 0.25284 0.25703 0.25918 0.26600 0.27821 Eigenvalues --- 0.29016 0.29504 0.29992 0.30512 0.31951 Eigenvalues --- 0.33016 0.33752 0.34238 0.34407 0.34588 Eigenvalues --- 0.34631 0.34799 0.34932 0.35228 0.35425 Eigenvalues --- 0.35471 0.35510 0.35515 0.35576 0.35702 Eigenvalues --- 0.35766 0.35953 0.36185 0.36306 0.36728 Eigenvalues --- 0.38053 0.39623 0.40585 0.42515 0.42760 Eigenvalues --- 0.43320 0.43898 0.45199 0.45843 0.46231 Eigenvalues --- 0.46649 0.47006 0.47167 0.47602 0.48031 Eigenvalues --- 0.48343 0.49352 0.49749 0.51128 0.53282 Eigenvalues --- 0.53767 0.54162 0.55849 0.60025 0.61490 Eigenvalues --- 0.64718 0.74099 1.29315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.83775915D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23410 0.76590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 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-0.00000 0.00000 -0.00024 D98 -3.13442 0.00000 -0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 -0.00000 0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 -0.00000 0.00000 -3.10955 D102 0.02514 -0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 -0.00000 0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 -0.00000 0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 -0.00000 0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 0.00000 -3.13323 D113 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 -0.00000 0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.293387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962867 7.941691 6.658601 2 9 0 -2.021699 10.798217 2.891778 3 9 0 2.340161 9.548757 -0.065739 4 8 0 1.107781 8.410813 4.429561 5 7 0 1.137120 11.162259 5.060785 6 7 0 2.176241 10.890428 5.875296 7 7 0 2.718752 12.534283 4.423065 8 7 0 -0.480996 7.355510 6.489421 9 7 0 3.709326 4.232315 12.048009 10 6 0 3.097572 11.737425 5.457423 11 6 0 1.479984 12.138114 4.199628 12 6 0 -0.086319 10.389868 5.134535 13 6 0 -0.045581 9.171310 4.177168 14 6 0 -1.328652 8.303233 4.362004 15 6 0 -1.298318 7.074210 3.443600 16 6 0 -1.460454 7.856830 5.794845 17 6 0 -2.194787 7.253676 8.031969 18 6 0 -0.875200 7.013576 7.768238 19 6 0 2.936692 4.705259 11.327126 20 6 0 0.108124 6.427772 8.697544 21 6 0 -0.141862 6.379974 10.075016 22 6 0 0.780144 5.813315 10.940731 23 6 0 1.975530 5.291967 10.432131 24 6 0 2.241568 5.342699 9.059766 25 6 0 1.310152 5.908432 8.201738 26 6 0 0.055295 9.666600 2.739412 27 6 0 1.169649 9.361770 1.958932 28 6 0 1.256987 9.855262 0.666161 29 6 0 0.273915 10.652381 0.102188 30 6 0 -0.842610 10.962895 0.872025 31 6 0 -0.929583 10.468176 2.162356 32 1 0 4.074020 11.786705 5.917633 33 1 0 0.802435 12.521186 3.448688 34 1 0 0.991277 7.991009 5.300423 35 1 0 -2.195759 8.921219 4.114653 36 1 0 -2.751481 7.047865 8.934010 37 1 0 -1.055116 6.803937 10.478668 38 1 0 0.585983 5.779348 12.006705 39 1 0 3.170526 4.938116 8.674142 40 1 0 1.505542 5.945707 7.136339 41 1 0 1.963376 8.748350 2.365255 42 1 0 0.385679 11.017526 -0.911559 43 1 0 -1.644745 11.582278 0.488372 44 1 0 -0.932474 11.037362 4.898125 45 1 0 -0.174726 10.048379 6.167506 46 1 0 -0.407986 6.477759 3.652730 47 1 0 -2.184015 6.456659 3.607627 48 1 0 -1.277960 7.380587 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820217 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664640 4.225886 4.798062 0.000000 5 N 5.452978 3.849059 5.507445 2.823076 0.000000 6 N 5.976542 5.150979 6.092853 3.062719 1.347996 7 N 7.640048 5.275476 5.404263 4.426994 2.188767 8 N 2.555761 5.212392 7.465881 2.807293 4.376143 9 N 9.344697 12.640897 13.299702 9.070206 10.171611 10 C 7.251161 5.802721 5.989095 4.010251 2.081227 11 C 6.587521 3.970840 5.063401 3.752889 1.345897 12 C 4.073190 2.990384 5.799838 2.416510 1.448734 13 C 4.022441 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439743 3.839578 15 C 3.722832 3.833538 5.628265 2.923686 5.025812 16 C 1.735085 4.170678 7.187054 2.960866 4.267563 17 C 1.717396 6.246222 9.560650 5.022277 5.933512 18 C 2.539891 6.278361 8.839507 4.126893 5.347083 19 C 8.189898 11.526703 12.394059 8.040675 9.175965 20 C 3.985000 7.572572 9.566486 4.811179 6.058070 21 C 4.697757 8.640229 10.910386 6.128382 7.046172 22 C 6.072624 9.873460 11.727300 7.017812 7.956909 23 C 6.756355 10.156453 11.333953 6.819900 8.000913 24 C 6.293369 9.272658 10.048656 5.669003 7.146952 25 C 4.977360 7.950277 9.091978 4.531246 6.123579 26 C 5.238765 2.370164 3.619858 2.354003 2.965825 27 C 6.417258 3.621917 2.346136 2.648048 3.586685 28 C 7.574843 4.073366 1.342717 4.033841 4.586428 29 C 7.798151 3.615651 2.348522 4.944302 5.058931 30 C 6.863500 2.344520 3.606829 4.793038 4.637326 31 C 5.543788 1.354142 4.062138 3.677473 3.626830 32 H 8.053009 6.876823 6.619322 4.733875 3.122419 33 H 6.741871 3.354773 4.852951 4.236804 2.134843 34 H 4.181188 4.770744 5.748196 0.973760 3.183633 35 H 2.831890 2.246962 6.200327 3.357538 4.126198 36 H 2.453792 7.148866 10.638362 6.086180 6.859396 37 H 4.418927 8.628410 11.412558 6.622075 7.290701 38 H 6.772908 10.727112 12.768300 8.038034 8.804844 39 H 7.120560 9.733227 9.916301 5.859267 7.478705 40 H 4.917201 7.348781 8.096202 3.682609 5.626373 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830676 4.506544 2.587024 5.986981 6.021171 43 H 7.284439 2.556015 4.507962 5.759128 5.368627 44 H 4.099384 2.295436 6.129114 3.358713 2.079730 45 H 3.528887 3.834574 6.740002 2.710516 2.046094 46 H 4.207823 4.674342 5.550707 2.576376 5.129767 47 H 3.481432 4.403170 6.597185 3.915381 5.940056 48 H 4.618355 3.532676 4.883506 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464717 6.428678 0.000000 9 N 9.207779 11.315639 7.629617 0.000000 10 C 1.319421 1.359553 5.750855 10.006835 0.000000 11 C 2.202126 1.319630 5.653484 11.360841 2.087867 12 C 2.432790 3.601824 3.346463 10.005924 3.472366 13 C 3.282606 4.360229 2.972074 10.022132 4.254810 14 C 4.611715 5.855510 2.478427 10.051282 5.708334 15 C 5.705193 6.848986 3.166097 10.353199 6.717507 16 C 4.736533 6.420757 1.301190 8.886270 5.995704 17 C 6.081372 8.065474 2.308009 7.753435 7.398740 18 C 5.284363 7.388158 1.381191 6.860739 6.590715 19 C 8.279918 10.440651 6.489054 1.157718 9.161368 20 C 5.670757 7.897849 2.466489 5.386493 6.901274 21 C 6.584484 8.831941 3.731377 4.830817 7.779355 22 C 7.306490 9.560837 4.876782 3.507953 8.398346 23 C 7.221342 9.439936 5.083079 2.596146 8.218918 24 C 6.397062 8.570040 4.250933 3.509539 7.389325 25 C 5.566212 7.756573 2.869543 4.833136 6.686052 26 C 3.978686 4.260552 4.437489 11.381273 4.575079 27 C 4.322954 4.305405 5.222551 11.599601 4.647586 28 C 5.389961 4.840272 6.571125 12.929731 5.466852 29 C 6.083116 5.309309 7.227447 13.990066 6.150520 30 C 5.843924 5.269008 6.685741 13.817505 6.095146 31 C 4.859049 4.763397 5.349150 12.575037 5.355971 32 H 2.099207 2.151594 6.380485 9.735673 1.080589 33 H 3.230348 2.149850 6.130045 12.292425 3.149119 34 H 3.184532 4.939156 1.996287 8.188132 4.300785 35 H 5.108036 6.107518 3.321352 10.945044 6.144379 36 H 6.957259 8.965091 3.350487 7.704955 8.263779 37 H 6.952130 9.151464 4.067916 5.637019 8.172945 38 H 8.139178 10.377353 5.836365 3.485727 9.203252 39 H 6.652229 8.716508 4.893916 3.488759 7.522180 40 H 5.146876 7.227937 2.520393 5.649503 6.236771 41 H 4.117548 4.374753 4.992364 10.825833 4.447749 42 H 7.020233 6.016809 8.302770 15.001204 6.959636 43 H 6.640598 5.952162 7.431855 14.707591 6.870597 44 H 3.261988 3.974659 4.036346 10.907604 4.128459 45 H 2.514255 4.194641 2.729281 9.137438 3.750336 46 H 5.575811 6.859401 2.970284 9.616391 6.573426 47 H 6.619098 7.851087 3.465969 10.531819 7.694373 48 H 6.029978 6.829787 4.171012 11.311888 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956440 2.519247 1.506547 2.483372 17 C 7.214465 4.761981 4.812057 3.914128 4.678568 18 C 6.674035 4.354086 4.270815 3.670322 4.345711 19 C 10.400508 8.933172 8.942118 8.924769 9.257280 20 C 7.397381 5.332077 5.290030 4.937467 5.477216 21 C 8.384911 6.363229 6.525751 6.143769 6.767203 22 C 9.270131 7.443622 7.596298 7.343457 7.881424 23 C 9.271428 7.635728 7.632742 7.538686 7.920482 24 C 8.389196 6.804440 6.612796 6.601530 6.860776 25 C 7.406393 5.607240 5.355516 5.238504 5.550049 26 C 3.204739 2.505950 1.524018 2.531182 3.008095 27 C 3.581216 3.566356 2.536460 3.624468 3.678048 28 C 4.212663 4.696449 3.806789 4.770071 4.688069 29 C 4.522281 5.052049 4.347542 5.121792 5.142010 30 C 4.224751 4.366844 3.843046 4.414748 4.684287 31 C 3.570039 3.090480 2.553975 3.112022 3.646444 32 H 3.131142 4.457894 5.180793 6.613881 7.562438 33 H 1.081539 2.859105 3.531499 4.813191 5.838042 34 H 4.318455 2.635006 1.931291 2.521940 3.087160 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138199 5.719098 5.870132 4.950114 5.679523 37 H 8.620123 6.508243 6.806800 6.303673 7.044458 38 H 10.108589 8.302747 8.556046 8.275100 8.863071 39 H 8.644025 7.270313 6.963192 7.082454 7.203613 40 H 6.853526 5.127554 4.644049 4.613840 4.771947 41 H 3.884468 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096883 5.430437 6.173879 6.111710 43 H 4.883268 5.043547 4.687996 5.084986 5.401487 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991923 4.195689 2.767957 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236684 5.761375 10.327933 6.781750 27 C 4.888407 7.255706 6.591165 10.609835 7.425905 28 C 6.138535 8.540381 7.941089 11.958265 8.807421 29 C 6.574914 8.973690 8.563276 12.979133 9.578881 30 C 5.853507 8.176276 7.947071 12.757362 9.094503 31 C 4.505100 6.810734 6.585068 11.495751 7.753088 32 H 6.788917 8.019770 7.120553 8.983486 7.223185 33 H 5.690461 7.598452 7.197689 11.301043 8.072313 34 H 2.504684 4.260987 3.244876 7.134561 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209214 6.600766 2.935604 37 H 4.817788 2.736321 2.724473 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405574 40 H 3.774802 4.025590 2.684693 4.598869 2.150006 41 H 4.927425 7.185821 6.345012 9.879731 6.994636 42 H 7.640292 10.040521 9.641592 14.004921 10.652593 43 H 6.486262 8.714654 8.629119 13.629437 9.850481 44 H 3.346440 5.072543 4.942842 9.818251 6.063559 45 H 2.568046 3.920107 3.501861 8.053045 4.426047 46 H 2.756480 4.792957 4.176457 8.557160 5.071391 47 H 2.695912 4.495570 4.397026 9.427603 5.582292 48 H 3.437557 5.712122 5.400465 10.232185 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040638 9.090371 9.055531 7.963842 6.748000 27 C 8.745398 9.665194 9.434397 8.229446 7.135679 28 C 10.127237 11.051312 10.803431 9.580460 8.506774 29 C 10.857423 11.880525 11.761686 10.597292 9.443599 30 C 10.304817 11.424988 11.467213 10.398936 9.160059 31 C 8.941145 10.082200 10.179488 9.159747 7.891882 32 H 8.018119 8.471277 8.183274 7.399736 6.885506 33 H 9.083744 10.056180 10.119596 9.224206 8.159520 34 H 5.164898 6.049794 5.881157 4.765442 3.585588 35 H 6.797230 8.069102 8.395335 7.546510 6.170297 36 H 2.925420 4.245399 5.260434 5.277683 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140748 8.776174 7.516138 6.523525 42 H 11.936918 12.950529 12.805817 11.622190 10.488550 43 H 11.010284 12.182481 12.310676 11.291792 10.020976 44 H 7.008318 8.169261 8.490658 7.734532 6.499935 45 H 5.359749 6.452226 6.740481 6.028853 4.845836 46 H 6.428541 7.414047 7.283373 6.127359 4.895876 47 H 6.782579 7.935650 8.076643 7.110028 5.797897 48 H 7.827482 8.928380 8.918389 7.807352 6.525329 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476038 6.264511 7.038955 7.092959 33 H 3.034790 3.512282 3.880234 3.869215 3.431273 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019571 4.063754 36 H 7.287579 8.329533 9.607632 10.007329 9.163343 37 H 8.326100 9.169406 10.532886 11.146668 10.470420 38 H 10.063552 10.683265 12.069434 12.867065 12.364915 39 H 8.202697 8.286511 9.589979 10.701476 10.643132 40 H 5.939800 6.211913 7.563702 8.552717 8.362274 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349251 3.698027 4.806168 5.522573 5.295060 47 H 4.008993 4.733384 5.660672 5.994465 5.439582 48 H 2.668673 3.179045 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928647 4.897661 0.000000 35 H 2.794234 7.125438 4.732065 3.525413 0.000000 36 H 7.802123 8.839830 8.525040 5.301010 5.200431 37 H 9.088644 8.481690 9.249760 5.693074 6.803281 38 H 11.008780 9.237507 10.896737 7.073184 8.938340 39 H 9.476064 7.437595 9.508742 5.044925 8.090183 40 H 7.150039 6.496120 7.571661 2.796126 5.628845 41 H 3.371672 5.128919 4.093396 3.183356 4.515383 42 H 3.388311 7.799573 4.631028 6.936517 6.026702 43 H 2.134222 7.888151 3.953948 6.557564 4.531531 44 H 2.794354 5.163903 2.704166 3.625318 2.586074 45 H 4.097226 4.597396 3.802840 2.518763 3.093423 46 H 4.291468 7.307740 6.166827 2.638703 3.062679 47 H 4.444623 8.538648 6.761851 3.911810 2.516202 48 H 3.115903 7.775871 5.644764 3.736522 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307189 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750644 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872402 10.181834 7.468410 5.552267 42 H 11.069562 12.229779 13.941311 11.687611 9.578418 43 H 9.649589 11.089916 13.089008 11.590451 9.267724 44 H 5.959298 7.005669 8.971306 8.264001 6.072766 45 H 4.826623 5.466956 7.273207 6.602176 4.538046 46 H 5.805937 6.864299 8.441839 6.355377 4.010012 47 H 5.389053 6.971816 8.869957 7.526397 5.130858 48 H 6.710906 8.106941 9.920520 8.073298 5.681893 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486303 6.131790 4.755636 4.373538 47 H 4.898590 6.915770 6.024328 4.920831 4.846718 48 H 3.518230 5.189466 4.628740 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459166755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000018 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1474. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000015 -0.000003698 -0.000001744 2 9 -0.000001050 -0.000001534 -0.000000385 3 9 0.000001573 0.000003770 0.000001285 4 8 0.000000619 0.000001098 0.000000293 5 7 -0.000002517 0.000000939 0.000001223 6 7 -0.000002556 0.000001715 0.000001601 7 7 -0.000003460 0.000002688 0.000002408 8 7 0.000000671 -0.000001140 -0.000000712 9 7 0.000001178 0.000001277 0.000000214 10 6 -0.000003178 0.000002797 0.000002330 11 6 -0.000003068 0.000001524 0.000001751 12 6 -0.000001689 -0.000000311 0.000000376 13 6 -0.000000096 0.000000042 0.000000066 14 6 0.000000774 -0.000001304 -0.000000883 15 6 0.000002406 -0.000000995 -0.000001225 16 6 0.000000540 -0.000001906 -0.000001050 17 6 0.000000066 -0.000003375 -0.000001598 18 6 0.000000437 -0.000001936 -0.000001096 19 6 0.000001068 0.000000715 0.000000024 20 6 0.000000560 -0.000001263 -0.000000753 21 6 -0.000000031 -0.000001958 -0.000000954 22 6 0.000000136 -0.000001322 -0.000000653 23 6 0.000000867 0.000000065 -0.000000256 24 6 0.000001492 0.000000764 -0.000000115 25 6 0.000001300 0.000000113 -0.000000371 26 6 0.000000128 0.000000566 0.000000248 27 6 0.000000851 0.000001942 0.000000638 28 6 0.000000903 0.000002488 0.000000834 29 6 0.000000402 0.000001638 0.000000679 30 6 -0.000000232 0.000000279 0.000000208 31 6 -0.000000446 -0.000000177 0.000000005 32 1 -0.000003480 0.000003595 0.000002808 33 1 -0.000003056 0.000001125 0.000001495 34 1 0.000000602 0.000000704 0.000000150 35 1 0.000000231 -0.000002092 -0.000001071 36 1 -0.000000162 -0.000004200 -0.000001935 37 1 -0.000000651 -0.000003004 -0.000001206 38 1 -0.000000340 -0.000001851 -0.000000761 39 1 0.000002074 0.000001816 0.000000201 40 1 0.000001789 0.000000642 -0.000000268 41 1 0.000001240 0.000002610 0.000000852 42 1 0.000000513 0.000002086 0.000000833 43 1 -0.000000710 -0.000000391 0.000000051 44 1 -0.000002260 -0.000001087 0.000000206 45 1 -0.000001851 -0.000000738 0.000000243 46 1 0.000002901 -0.000000163 -0.000001005 47 1 0.000002935 -0.000001930 -0.000001848 48 1 0.000002592 -0.000000625 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004200 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000021 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 73 77 96 105 108 110 112 155 DE= 1.82D-12 DEPred=-3.29D-11 R=-5.52D-02 Trust test=-5.52D-02 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00175 0.00223 0.00356 0.00400 0.00440 Eigenvalues --- 0.00733 0.00897 0.01003 0.01418 0.01624 Eigenvalues --- 0.01721 0.01841 0.01928 0.02049 0.02106 Eigenvalues --- 0.02151 0.02154 0.02184 0.02200 0.02206 Eigenvalues --- 0.02211 0.02217 0.02233 0.02237 0.02256 Eigenvalues --- 0.02267 0.02280 0.02304 0.02371 0.02413 Eigenvalues --- 0.02513 0.02975 0.03473 0.04467 0.04512 Eigenvalues --- 0.04791 0.05078 0.05195 0.05438 0.05545 Eigenvalues --- 0.05670 0.05840 0.06601 0.06875 0.07238 Eigenvalues --- 0.07860 0.08483 0.08778 0.09582 0.12389 Eigenvalues --- 0.14593 0.15248 0.15636 0.15708 0.15917 Eigenvalues --- 0.15952 0.15969 0.15994 0.15997 0.16002 Eigenvalues --- 0.16010 0.16024 0.16142 0.17252 0.17845 Eigenvalues --- 0.18836 0.19693 0.19700 0.22001 0.22156 Eigenvalues --- 0.22688 0.22824 0.22986 0.23720 0.24298 Eigenvalues --- 0.24369 0.24572 0.24608 0.24870 0.24991 Eigenvalues --- 0.25264 0.25705 0.25935 0.26528 0.27863 Eigenvalues --- 0.29148 0.29301 0.29975 0.30523 0.31880 Eigenvalues --- 0.33080 0.33907 0.34285 0.34499 0.34598 Eigenvalues --- 0.34631 0.34813 0.34978 0.35230 0.35427 Eigenvalues --- 0.35470 0.35490 0.35519 0.35574 0.35685 Eigenvalues --- 0.35750 0.35954 0.36163 0.36308 0.36638 Eigenvalues --- 0.38518 0.39278 0.40534 0.42548 0.42785 Eigenvalues --- 0.43382 0.43678 0.45211 0.45842 0.46225 Eigenvalues --- 0.46663 0.47039 0.47152 0.47440 0.48008 Eigenvalues --- 0.48271 0.49158 0.49850 0.50883 0.53109 Eigenvalues --- 0.53533 0.54138 0.55920 0.60205 0.61682 Eigenvalues --- 0.65113 0.72543 1.29551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.62497079D-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= 1.75167505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 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0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.446093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962876 7.941667 6.658593 2 9 0 -2.021696 10.798226 2.891785 3 9 0 2.340153 9.548753 -0.065744 4 8 0 1.107777 8.410806 4.429556 5 7 0 1.137129 11.162250 5.060786 6 7 0 2.176252 10.890411 5.875293 7 7 0 2.718766 12.534269 4.423065 8 7 0 -0.480997 7.355515 6.489422 9 7 0 3.709333 4.232343 12.048018 10 6 0 3.097585 11.737406 5.457419 11 6 0 1.479994 12.138107 4.199632 12 6 0 -0.086313 10.389864 5.134537 13 6 0 -0.045582 9.171308 4.177167 14 6 0 -1.328656 8.303236 4.362004 15 6 0 -1.298330 7.074216 3.443595 16 6 0 -1.460457 7.856827 5.794844 17 6 0 -2.194795 7.253653 8.031961 18 6 0 -0.875203 7.013570 7.768236 19 6 0 2.936697 4.705280 11.327133 20 6 0 0.108123 6.427773 8.697543 21 6 0 -0.141872 6.379962 10.075013 22 6 0 0.780136 5.813309 10.940731 23 6 0 1.975533 5.291982 10.432135 24 6 0 2.241579 5.342727 9.059773 25 6 0 1.310161 5.908453 8.201743 26 6 0 0.055293 9.666600 2.739412 27 6 0 1.169644 9.361768 1.958929 28 6 0 1.256982 9.855261 0.666160 29 6 0 0.273912 10.652386 0.102189 30 6 0 -0.842610 10.962903 0.872029 31 6 0 -0.929582 10.468181 2.162360 32 1 0 4.074035 11.786680 5.917625 33 1 0 0.802445 12.521185 3.448695 34 1 0 0.991275 7.991006 5.300420 35 1 0 -2.195761 8.921227 4.114658 36 1 0 -2.751490 7.047832 8.933998 37 1 0 -1.055134 6.803909 10.478663 38 1 0 0.585969 5.779333 12.006703 39 1 0 3.170546 4.938159 8.674152 40 1 0 1.505558 5.945738 7.136345 41 1 0 1.963369 8.748344 2.365249 42 1 0 0.385676 11.017532 -0.911557 43 1 0 -1.644743 11.582290 0.488379 44 1 0 -0.932466 11.037363 4.898130 45 1 0 -0.174719 10.048373 6.167507 46 1 0 -0.407999 6.477761 3.652721 47 1 0 -2.184028 6.456668 3.607624 48 1 0 -1.277974 7.380596 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820227 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664645 4.225886 4.798061 0.000000 5 N 5.452998 3.849059 5.507445 2.823076 0.000000 6 N 5.976562 5.150979 6.092850 3.062717 1.347996 7 N 7.640068 5.275475 5.404263 4.426994 2.188767 8 N 2.555761 5.212390 7.465880 2.807292 4.376136 9 N 9.344697 12.640891 13.299703 9.070205 10.171591 10 C 7.251182 5.802721 5.989093 4.010250 2.081228 11 C 6.587541 3.970841 5.063404 3.752890 1.345897 12 C 4.073209 2.990385 5.799838 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722820 3.833537 5.628264 2.923687 5.025813 16 C 1.735085 4.170680 7.187054 2.960867 4.267566 17 C 1.717396 6.246228 9.560651 5.022281 5.933525 18 C 2.539891 6.278363 8.839508 4.126895 5.347084 19 C 8.189898 11.526697 12.394060 8.040674 9.175947 20 C 3.985000 7.572570 9.566487 4.811179 6.058063 21 C 4.697756 8.640230 10.910391 6.128388 7.046176 22 C 6.072623 9.873459 11.727305 7.017816 7.956907 23 C 6.756355 10.156449 11.333954 6.819899 8.000898 24 C 6.293370 9.272651 10.048653 5.668997 7.146926 25 C 4.977360 7.950271 9.091974 4.531238 6.123556 26 C 5.238770 2.370164 3.619858 2.354003 2.965825 27 C 6.417261 3.621917 2.346136 2.648047 3.586685 28 C 7.574846 4.073366 1.342717 4.033840 4.586429 29 C 7.798155 3.615651 2.348522 4.944301 5.058932 30 C 6.863506 2.344520 3.606829 4.793037 4.637326 31 C 5.543795 1.354142 4.062138 3.677473 3.626831 32 H 8.053029 6.876822 6.619318 4.733873 3.122419 33 H 6.741889 3.354774 4.852956 4.236807 2.134843 34 H 4.181193 4.770744 5.748196 0.973760 3.183628 35 H 2.831891 2.246963 6.200328 3.357537 4.126197 36 H 2.453792 7.148874 10.638364 6.086184 6.859414 37 H 4.418926 8.628414 11.412566 6.622084 7.290716 38 H 6.772907 10.727112 12.768307 8.038040 8.804848 39 H 7.120561 9.733217 9.916294 5.859256 7.478670 40 H 4.917203 7.348772 8.096193 3.682594 5.626339 41 H 6.584179 4.512206 2.586957 2.259940 3.711541 42 H 8.830680 4.506544 2.587024 5.986980 6.021171 43 H 7.284446 2.556015 4.507962 5.759128 5.368627 44 H 4.099405 2.295437 6.129114 3.358713 2.079730 45 H 3.528909 3.834574 6.740001 2.710516 2.046093 46 H 4.207811 4.674341 5.550704 2.576376 5.129767 47 H 3.481413 4.403170 6.597184 3.915381 5.940057 48 H 4.618344 3.532674 4.883506 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464708 6.428671 0.000000 9 N 9.207755 11.315614 7.629617 0.000000 10 C 1.319421 1.359553 5.750847 10.006808 0.000000 11 C 2.202126 1.319630 5.653478 11.360820 2.087867 12 C 2.432790 3.601824 3.346455 10.005910 3.472367 13 C 3.282604 4.360229 2.972072 10.022128 4.254809 14 C 4.611714 5.855510 2.478428 10.051284 5.708333 15 C 5.705192 6.848986 3.166105 10.353213 6.717506 16 C 4.736534 6.420759 1.301190 8.886270 5.995706 17 C 6.081387 8.065489 2.308009 7.753435 7.398755 18 C 5.284364 7.388159 1.381191 6.860739 6.590716 19 C 8.279897 10.440628 6.489054 1.157718 9.161344 20 C 5.670749 7.897843 2.466489 5.386493 6.901267 21 C 6.584489 8.831946 3.731377 4.830817 7.779361 22 C 7.306488 9.560835 4.876783 3.507953 8.398345 23 C 7.221324 9.439918 5.083079 2.596146 8.218898 24 C 6.397029 8.570008 4.250934 3.509539 7.389290 25 C 5.566183 7.756546 2.869543 4.833136 6.686021 26 C 3.978685 4.260552 4.437487 11.381270 4.575078 27 C 4.322952 4.305405 5.222550 11.599600 4.647584 28 C 5.389959 4.840272 6.571125 12.929731 5.466851 29 C 6.083114 5.309309 7.227447 13.990064 6.150519 30 C 5.843923 5.269008 6.685740 13.817502 6.095145 31 C 4.859049 4.763397 5.349148 12.575033 5.355970 32 H 2.099207 2.151594 6.380477 9.735642 1.080589 33 H 3.230348 2.149850 6.130040 12.292407 3.149119 34 H 3.184525 4.939152 1.996286 8.188130 4.300779 35 H 5.108035 6.107517 3.321351 10.945043 6.144378 36 H 6.957279 8.965110 3.350487 7.704955 8.263799 37 H 6.952149 9.151482 4.067917 5.637019 8.172965 38 H 8.139184 10.377358 5.836365 3.485726 9.203259 39 H 6.652183 8.716463 4.893916 3.488759 7.522130 40 H 5.146832 7.227898 2.520393 5.649502 6.236727 41 H 4.117545 4.374753 4.992363 10.825833 4.447747 42 H 7.020231 6.016809 8.302769 15.001202 6.959635 43 H 6.640598 5.952162 7.431854 14.707587 6.870596 44 H 3.261989 3.974659 4.036339 10.907589 4.128459 45 H 2.514256 4.194641 2.729271 9.137422 3.750337 46 H 5.575810 6.859401 2.970294 9.616410 6.573425 47 H 6.619097 7.851087 3.465978 10.531837 7.694373 48 H 6.029977 6.829787 4.171018 11.311902 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214479 4.761993 4.812062 3.914128 4.678562 18 C 6.674036 4.354087 4.270816 3.670323 4.345714 19 C 10.400489 8.933159 8.942114 8.924771 9.257293 20 C 7.397375 5.332072 5.290029 4.937468 5.477223 21 C 8.384914 6.363231 6.525754 6.143770 6.767207 22 C 9.270129 7.443620 7.596299 7.343459 7.881431 23 C 9.271412 7.635716 7.632739 7.538687 7.920494 24 C 8.389170 6.804422 6.612789 6.601532 6.860791 25 C 7.406370 5.607222 5.355508 5.238505 5.550063 26 C 3.204741 2.505950 1.524018 2.531182 3.008093 27 C 3.581219 3.566356 2.536460 3.624467 3.678046 28 C 4.212665 4.696449 3.806789 4.770070 4.688068 29 C 4.522282 5.052049 4.347541 5.121792 5.142008 30 C 4.224753 4.366845 3.843046 4.414748 4.684285 31 C 3.570040 3.090481 2.553975 3.112023 3.646443 32 H 3.131142 4.457894 5.180792 6.613880 7.562436 33 H 1.081539 2.859105 3.531501 4.813193 5.838044 34 H 4.318452 2.635002 1.931290 2.521942 3.087166 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138217 5.719113 5.870138 4.950113 5.679515 37 H 8.620138 6.508254 6.806807 6.303674 7.044458 38 H 10.108593 8.302749 8.556049 8.275101 8.863076 39 H 8.643989 7.270288 6.963181 7.082455 7.203631 40 H 6.853494 5.127529 4.644036 4.613842 4.771965 41 H 3.884470 3.816378 2.738217 3.875897 3.821546 42 H 5.345790 6.096883 5.430436 6.173879 6.111708 43 H 4.883269 5.043547 4.687996 5.084986 5.401485 44 H 2.742171 1.091383 2.188267 2.814222 4.237459 45 H 3.313245 1.091540 2.178847 2.763498 4.186623 46 H 5.991924 4.195690 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327930 6.781749 27 C 4.888407 7.255708 6.591166 10.609835 7.425905 28 C 6.138535 8.540383 7.941089 11.958265 8.807422 29 C 6.574915 8.973693 8.563277 12.979132 9.578881 30 C 5.853508 8.176280 7.947072 12.757359 9.094502 31 C 4.505102 6.810739 6.585069 11.495748 7.753087 32 H 6.788919 8.019786 7.120554 8.983459 7.223177 33 H 5.690464 7.598464 7.197691 11.301026 8.072308 34 H 2.504686 4.260991 3.244879 7.134559 3.842409 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600766 2.935604 37 H 4.817788 2.736320 2.724472 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878843 4.636388 2.673430 3.405574 40 H 3.774803 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879731 6.994636 42 H 7.640293 10.040524 9.641593 14.004919 10.652593 43 H 6.486263 8.714659 8.629120 13.629433 9.850480 44 H 3.346442 5.072556 4.942842 9.818237 6.063553 45 H 2.568049 3.920121 3.501862 8.053030 4.426040 46 H 2.756480 4.792951 4.176461 8.557177 5.071401 47 H 2.695911 4.495560 4.397028 9.427620 5.582300 48 H 3.437557 5.712117 5.400468 10.232198 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040641 9.090373 9.055529 7.963836 6.747994 27 C 8.745402 9.665197 9.434396 8.229442 7.135674 28 C 10.127242 11.051316 10.803431 9.580456 8.506770 29 C 10.857426 11.880527 11.761685 10.597287 9.443594 30 C 10.304819 11.424990 11.467210 10.398930 9.160054 31 C 8.941147 10.082201 10.179485 9.159741 7.891877 32 H 8.018126 8.471276 8.183252 7.399696 6.885473 33 H 9.083746 10.056177 10.119583 9.224183 8.159501 34 H 5.164904 6.049798 5.881156 4.765436 3.585581 35 H 6.797229 8.069101 8.395334 7.546510 6.170297 36 H 2.925419 4.245399 5.260434 5.277684 4.281518 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140752 8.776174 7.516134 6.523520 42 H 11.936921 12.950531 12.805816 11.622186 10.488545 43 H 11.010286 12.182481 12.310673 11.291786 10.020971 44 H 7.008319 8.169257 8.490646 7.734514 6.499919 45 H 5.359750 6.452223 6.740467 6.028831 4.845815 46 H 6.428548 7.414057 7.283389 6.127379 4.895894 47 H 6.782582 7.935657 8.076658 7.110049 5.797916 48 H 7.827486 8.928387 8.918400 7.807366 6.525342 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476035 6.264508 7.038952 7.092958 33 H 3.034795 3.512287 3.880240 3.869220 3.431277 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020845 4.968500 5.019572 4.063755 36 H 7.287583 8.329536 9.607635 10.007333 9.163348 37 H 8.326107 9.169413 10.532894 11.146674 10.470426 38 H 10.063555 10.683271 12.069440 12.867070 12.364918 39 H 8.202688 8.286503 9.589972 10.701468 10.643123 40 H 5.939790 6.211902 7.563694 8.552709 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349249 3.698025 4.806165 5.522570 5.295058 47 H 4.008992 4.733383 5.660671 5.994464 5.439580 48 H 2.668671 3.179044 3.942080 4.286193 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928640 4.897659 0.000000 35 H 2.794234 7.125437 4.732066 3.525414 0.000000 36 H 7.802129 8.839851 8.525057 5.301015 5.200431 37 H 9.088649 8.481712 9.249773 5.693083 6.803280 38 H 11.008782 9.237515 10.896740 7.073189 8.938339 39 H 9.476055 7.437537 9.508711 5.044914 8.090183 40 H 7.150030 6.496072 7.571634 2.796110 5.628845 41 H 3.371672 5.128915 4.093402 3.183355 4.515383 42 H 3.388311 7.799571 4.631033 6.936516 6.026703 43 H 2.134222 7.888150 3.953951 6.557564 4.531532 44 H 2.794354 5.163904 2.704165 3.625315 2.586073 45 H 4.097226 4.597397 3.802839 2.518759 3.093422 46 H 4.291466 7.307738 6.166829 2.638710 3.062679 47 H 4.444622 8.538647 6.761853 3.911816 2.516202 48 H 3.115900 7.775869 5.644766 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307187 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872410 10.181841 7.468402 5.552256 42 H 11.069565 12.229786 13.941316 11.687604 9.578411 43 H 9.649595 11.089921 13.089010 11.590442 9.267717 44 H 5.959314 7.005678 8.971306 8.263978 6.072744 45 H 4.826641 5.466968 7.273208 6.602147 4.538017 46 H 5.805929 6.864301 8.441847 6.355401 4.010035 47 H 5.389040 6.971812 8.869960 7.526423 5.130884 48 H 6.710899 8.106942 9.920526 8.073316 5.681910 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486299 6.131787 4.755636 4.373539 47 H 4.898589 6.915769 6.024327 4.920831 4.846718 48 H 3.518230 5.189464 4.628738 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458875863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000011 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3229 385. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000146 -0.000003624 -0.000001724 2 9 -0.000001086 -0.000001552 -0.000000390 3 9 0.000001613 0.000003784 0.000001249 4 8 0.000000544 0.000001098 0.000000418 5 7 -0.000002440 0.000000902 0.000001217 6 7 -0.000002535 0.000001730 0.000001734 7 7 -0.000003597 0.000002772 0.000002449 8 7 0.000000710 -0.000001181 -0.000000932 9 7 0.000001187 0.000001241 0.000000224 10 6 -0.000003277 0.000002698 0.000002271 11 6 -0.000002897 0.000001593 0.000001561 12 6 -0.000001782 -0.000000341 0.000000452 13 6 0.000000073 0.000000052 -0.000000085 14 6 0.000000666 -0.000001347 -0.000000787 15 6 0.000002440 -0.000000993 -0.000001260 16 6 0.000000398 -0.000001891 -0.000001113 17 6 -0.000000015 -0.000003322 -0.000001585 18 6 0.000000381 -0.000001940 -0.000000970 19 6 0.000001016 0.000000774 -0.000000032 20 6 0.000000595 -0.000001268 -0.000000788 21 6 -0.000000030 -0.000001931 -0.000000807 22 6 0.000000145 -0.000001298 -0.000000643 23 6 0.000000871 0.000000047 -0.000000243 24 6 0.000001481 0.000000727 -0.000000136 25 6 0.000001389 0.000000047 -0.000000396 26 6 0.000000189 0.000000666 0.000000185 27 6 0.000000688 0.000002009 0.000000728 28 6 0.000000974 0.000002389 0.000000927 29 6 0.000000387 0.000001675 0.000000623 30 6 -0.000000352 0.000000304 0.000000239 31 6 -0.000000219 -0.000000319 0.000000110 32 1 -0.000003510 0.000003600 0.000002816 33 1 -0.000003060 0.000001080 0.000001502 34 1 0.000000643 0.000000707 0.000000112 35 1 0.000000248 -0.000002142 -0.000001061 36 1 -0.000000159 -0.000004201 -0.000001902 37 1 -0.000000651 -0.000002964 -0.000001204 38 1 -0.000000349 -0.000001819 -0.000000772 39 1 0.000002059 0.000001787 0.000000176 40 1 0.000001777 0.000000623 -0.000000284 41 1 0.000001222 0.000002645 0.000000816 42 1 0.000000513 0.000002098 0.000000788 43 1 -0.000000731 -0.000000380 0.000000018 44 1 -0.000002196 -0.000001100 0.000000219 45 1 -0.000001878 -0.000000710 0.000000249 46 1 0.000002877 -0.000000159 -0.000001012 47 1 0.000002953 -0.000001920 -0.000001849 48 1 0.000002584 -0.000000645 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000059 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 73 77 96 105 108 110 112 156 DE= -2.77D-11 DEPred=-3.45D-12 R= 8.05D+00 Trust test= 8.05D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00145 0.00211 0.00334 0.00365 0.00445 Eigenvalues --- 0.00732 0.00888 0.00999 0.01397 0.01629 Eigenvalues --- 0.01723 0.01840 0.01926 0.02047 0.02106 Eigenvalues --- 0.02151 0.02154 0.02185 0.02202 0.02206 Eigenvalues --- 0.02211 0.02218 0.02233 0.02237 0.02257 Eigenvalues --- 0.02266 0.02281 0.02306 0.02352 0.02409 Eigenvalues --- 0.02513 0.02991 0.03441 0.04436 0.04524 Eigenvalues --- 0.04698 0.05081 0.05190 0.05403 0.05543 Eigenvalues --- 0.05669 0.05842 0.06577 0.06861 0.07200 Eigenvalues --- 0.07995 0.08513 0.08888 0.09631 0.12398 Eigenvalues --- 0.14609 0.15237 0.15627 0.15731 0.15917 Eigenvalues --- 0.15950 0.15965 0.15996 0.15996 0.16003 Eigenvalues --- 0.16012 0.16024 0.16139 0.17268 0.17823 Eigenvalues --- 0.18850 0.19500 0.19774 0.22001 0.22154 Eigenvalues --- 0.22598 0.22810 0.22967 0.23730 0.24268 Eigenvalues --- 0.24393 0.24558 0.24619 0.24888 0.24993 Eigenvalues --- 0.25275 0.25724 0.25921 0.26599 0.27835 Eigenvalues --- 0.29082 0.29524 0.30014 0.30517 0.32025 Eigenvalues --- 0.33133 0.33894 0.34322 0.34438 0.34595 Eigenvalues --- 0.34638 0.34790 0.34952 0.35242 0.35438 Eigenvalues --- 0.35475 0.35507 0.35511 0.35578 0.35689 Eigenvalues --- 0.35769 0.35954 0.36174 0.36378 0.36685 Eigenvalues --- 0.38303 0.39536 0.40899 0.42495 0.42719 Eigenvalues --- 0.43320 0.43830 0.45197 0.45841 0.46225 Eigenvalues --- 0.46700 0.47043 0.47225 0.47607 0.48030 Eigenvalues --- 0.48279 0.49299 0.49775 0.51112 0.53253 Eigenvalues --- 0.53784 0.54161 0.55893 0.60354 0.62629 Eigenvalues --- 0.64914 0.74549 1.29387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.01993644D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23813 0.76187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.495787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962869 7.941684 6.658599 2 9 0 -2.021698 10.798219 2.891780 3 9 0 2.340158 9.548756 -0.065740 4 8 0 1.107780 8.410812 4.429560 5 7 0 1.137122 11.162257 5.060786 6 7 0 2.176244 10.890423 5.875296 7 7 0 2.718757 12.534278 4.423064 8 7 0 -0.480996 7.355511 6.489421 9 7 0 3.709328 4.232322 12.048012 10 6 0 3.097575 11.737419 5.457422 11 6 0 1.479987 12.138111 4.199629 12 6 0 -0.086318 10.389867 5.134535 13 6 0 -0.045581 9.171310 4.177168 14 6 0 -1.328653 8.303233 4.362004 15 6 0 -1.298321 7.074211 3.443598 16 6 0 -1.460455 7.856829 5.794845 17 6 0 -2.194789 7.253670 8.031966 18 6 0 -0.875201 7.013575 7.768237 19 6 0 2.936693 4.705264 11.327128 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141865 6.379971 10.075015 22 6 0 0.780142 5.813313 10.940731 23 6 0 1.975531 5.291971 10.432132 24 6 0 2.241571 5.342707 9.059768 25 6 0 1.310155 5.908438 8.201740 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169648 9.361770 1.958931 28 6 0 1.256985 9.855262 0.666161 29 6 0 0.273914 10.652383 0.102188 30 6 0 -0.842610 10.962897 0.872026 31 6 0 -0.929583 10.468177 2.162357 32 1 0 4.074024 11.786697 5.917631 33 1 0 0.802439 12.521185 3.448689 34 1 0 0.991276 7.991009 5.300422 35 1 0 -2.195760 8.921221 4.114654 36 1 0 -2.751483 7.047857 8.934007 37 1 0 -1.055121 6.803930 10.478667 38 1 0 0.585979 5.779344 12.006704 39 1 0 3.170531 4.938127 8.674144 40 1 0 1.505547 5.945715 7.136341 41 1 0 1.963374 8.748349 2.365253 42 1 0 0.385678 11.017528 -0.911558 43 1 0 -1.644745 11.582281 0.488373 44 1 0 -0.932473 11.037363 4.898126 45 1 0 -0.174725 10.048378 6.167506 46 1 0 -0.407989 6.477760 3.652728 47 1 0 -2.184017 6.456661 3.607626 48 1 0 -1.277963 7.380589 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798062 0.000000 5 N 5.452983 3.849059 5.507445 2.823076 0.000000 6 N 5.976546 5.150979 6.092853 3.062718 1.347996 7 N 7.640053 5.275476 5.404262 4.426993 2.188767 8 N 2.555761 5.212391 7.465881 2.807293 4.376141 9 N 9.344697 12.640895 13.299702 9.070206 10.171605 10 C 7.251166 5.802721 5.989094 4.010249 2.081228 11 C 6.587526 3.970841 5.063401 3.752888 1.345897 12 C 4.073194 2.990384 5.799838 2.416510 1.448734 13 C 4.022443 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439743 3.839578 15 C 3.722829 3.833538 5.628265 2.923686 5.025812 16 C 1.735085 4.170678 7.187054 2.960867 4.267564 17 C 1.717396 6.246223 9.560650 5.022278 5.933515 18 C 2.539891 6.278362 8.839507 4.126894 5.347083 19 C 8.189898 11.526701 12.394060 8.040675 9.175961 20 C 3.985000 7.572571 9.566487 4.811179 6.058068 21 C 4.697757 8.640229 10.910388 6.128384 7.046173 22 C 6.072624 9.873460 11.727302 7.017813 7.956908 23 C 6.756355 10.156452 11.333954 6.819900 8.000909 24 C 6.293369 9.272656 10.048655 5.669002 7.146945 25 C 4.977360 7.950275 9.091977 4.531244 6.123573 26 C 5.238766 2.370164 3.619858 2.354003 2.965825 27 C 6.417259 3.621917 2.346136 2.648047 3.586685 28 C 7.574844 4.073366 1.342717 4.033840 4.586429 29 C 7.798152 3.615651 2.348522 4.944302 5.058932 30 C 6.863501 2.344520 3.606829 4.793038 4.637326 31 C 5.543790 1.354142 4.062138 3.677473 3.626831 32 H 8.053013 6.876823 6.619321 4.733874 3.122419 33 H 6.741876 3.354774 4.852951 4.236804 2.134843 34 H 4.181189 4.770744 5.748196 0.973760 3.183631 35 H 2.831890 2.246963 6.200327 3.357537 4.126198 36 H 2.453792 7.148868 10.638363 6.086181 6.859401 37 H 4.418926 8.628411 11.412560 6.622077 7.290705 38 H 6.772908 10.727112 12.768302 8.038036 8.804845 39 H 7.120561 9.733225 9.916300 5.859265 7.478696 40 H 4.917202 7.348779 8.096200 3.682606 5.626364 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830677 4.506544 2.587024 5.986981 6.021172 43 H 7.284440 2.556015 4.507962 5.759128 5.368627 44 H 4.099390 2.295436 6.129114 3.358713 2.079730 45 H 3.528892 3.834574 6.740002 2.710516 2.046093 46 H 4.207820 4.674342 5.550706 2.576376 5.129766 47 H 3.481427 4.403170 6.597184 3.915381 5.940056 48 H 4.618352 3.532676 4.883506 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464714 6.428676 0.000000 9 N 9.207773 11.315632 7.629617 0.000000 10 C 1.319421 1.359553 5.750852 10.006827 0.000000 11 C 2.202126 1.319630 5.653482 11.360835 2.087867 12 C 2.432790 3.601824 3.346461 10.005920 3.472366 13 C 3.282605 4.360228 2.972074 10.022131 4.254809 14 C 4.611714 5.855510 2.478428 10.051283 5.708333 15 C 5.705193 6.848985 3.166099 10.353202 6.717506 16 C 4.736533 6.420757 1.301190 8.886270 5.995704 17 C 6.081376 8.065478 2.308009 7.753435 7.398743 18 C 5.284363 7.388158 1.381191 6.860739 6.590714 19 C 8.279912 10.440644 6.489054 1.157718 9.161361 20 C 5.670754 7.897847 2.466489 5.386493 6.901272 21 C 6.584485 8.831942 3.731377 4.830817 7.779356 22 C 7.306489 9.560836 4.876782 3.507953 8.398345 23 C 7.221337 9.439931 5.083079 2.596146 8.218912 24 C 6.397053 8.570031 4.250934 3.509539 7.389315 25 C 5.566204 7.756565 2.869543 4.833136 6.686043 26 C 3.978686 4.260551 4.437489 11.381272 4.575079 27 C 4.322954 4.305404 5.222550 11.599601 4.647585 28 C 5.389961 4.840272 6.571125 12.929732 5.466852 29 C 6.083116 5.309309 7.227447 13.990066 6.150520 30 C 5.843924 5.269008 6.685740 13.817505 6.095146 31 C 4.859050 4.763397 5.349149 12.575036 5.355971 32 H 2.099207 2.151594 6.380482 9.735664 1.080589 33 H 3.230348 2.149850 6.130044 12.292420 3.149119 34 H 3.184530 4.939154 1.996287 8.188131 4.300783 35 H 5.108036 6.107518 3.321352 10.945044 6.144379 36 H 6.957264 8.965096 3.350487 7.704955 8.263783 37 H 6.952134 9.151468 4.067917 5.637019 8.172949 38 H 8.139179 10.377353 5.836365 3.485727 9.203253 39 H 6.652217 8.716495 4.893916 3.488759 7.522167 40 H 5.146864 7.227926 2.520393 5.649503 6.236759 41 H 4.117547 4.374751 4.992364 10.825833 4.447747 42 H 7.020233 6.016809 8.302769 15.001204 6.959636 43 H 6.640599 5.952162 7.431855 14.707590 6.870597 44 H 3.261988 3.974659 4.036345 10.907600 4.128459 45 H 2.514255 4.194641 2.729279 9.137434 3.750337 46 H 5.575810 6.859400 2.970287 9.616396 6.573424 47 H 6.619097 7.851087 3.465971 10.531823 7.694372 48 H 6.029978 6.829786 4.171013 11.311891 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483372 17 C 7.214469 4.761984 4.812059 3.914128 4.678566 18 C 6.674035 4.354087 4.270816 3.670322 4.345712 19 C 10.400503 8.933169 8.942117 8.924770 9.257283 20 C 7.397379 5.332075 5.290030 4.937468 5.477217 21 C 8.384911 6.363229 6.525752 6.143769 6.767204 22 C 9.270130 7.443622 7.596298 7.343458 7.881426 23 C 9.271424 7.635725 7.632741 7.538686 7.920485 24 C 8.389189 6.804436 6.612794 6.601531 6.860780 25 C 7.406387 5.607235 5.355514 5.238504 5.550052 26 C 3.204739 2.505950 1.524018 2.531182 3.008094 27 C 3.581216 3.566356 2.536460 3.624468 3.678047 28 C 4.212663 4.696449 3.806789 4.770071 4.688069 29 C 4.522281 5.052049 4.347541 5.121792 5.142009 30 C 4.224752 4.366844 3.843046 4.414748 4.684286 31 C 3.570039 3.090481 2.553975 3.112022 3.646444 32 H 3.131142 4.457894 5.180792 6.613881 7.562437 33 H 1.081539 2.859105 3.531499 4.813192 5.838042 34 H 4.318454 2.635005 1.931291 2.521941 3.087161 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138204 5.719101 5.870134 4.950114 5.679521 37 H 8.620126 6.508246 6.806801 6.303673 7.044458 38 H 10.108590 8.302747 8.556047 8.275100 8.863072 39 H 8.644015 7.270307 6.963190 7.082454 7.203617 40 H 6.853518 5.127548 4.644046 4.613841 4.771951 41 H 3.884467 3.816378 2.738217 3.875898 3.821546 42 H 5.345788 6.096883 5.430437 6.173879 6.111709 43 H 4.883268 5.043547 4.687996 5.084986 5.401486 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991922 4.195689 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790350 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761376 10.327932 6.781750 27 C 4.888407 7.255707 6.591166 10.609836 7.425905 28 C 6.138535 8.540381 7.941089 11.958266 8.807421 29 C 6.574915 8.973691 8.563276 12.979133 9.578881 30 C 5.853507 8.176277 7.947071 12.757361 9.094503 31 C 4.505101 6.810735 6.585068 11.495751 7.753087 32 H 6.788917 8.019774 7.120552 8.983478 7.223182 33 H 5.690461 7.598455 7.197690 11.301038 8.072312 34 H 2.504684 4.260988 3.244877 7.134561 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209214 6.600766 2.935604 37 H 4.817788 2.736321 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405574 40 H 3.774802 4.025590 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345013 9.879731 6.994636 42 H 7.640293 10.040521 9.641593 14.004920 10.652593 43 H 6.486262 8.714655 8.629119 13.629436 9.850481 44 H 3.346441 5.072547 4.942842 9.818247 6.063558 45 H 2.568047 3.920110 3.501862 8.053042 4.426045 46 H 2.756480 4.792955 4.176458 8.557164 5.071394 47 H 2.695911 4.495567 4.397026 9.427607 5.582294 48 H 3.437557 5.712121 5.400466 10.232188 6.522804 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040639 9.090372 9.055530 7.963841 6.747998 27 C 8.745399 9.665195 9.434397 8.229445 7.135678 28 C 10.127239 11.051313 10.803431 9.580459 8.506773 29 C 10.857424 11.880525 11.761686 10.597291 9.443598 30 C 10.304818 11.424989 11.467212 10.398934 9.160058 31 C 8.941145 10.082200 10.179488 9.159746 7.891881 32 H 8.018120 8.471276 8.183267 7.399724 6.885496 33 H 9.083744 10.056179 10.119593 9.224200 8.159515 34 H 5.164900 6.049796 5.881157 4.765441 3.585586 35 H 6.797230 8.069102 8.395335 7.546510 6.170297 36 H 2.925419 4.245399 5.260434 5.277683 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140749 8.776174 7.516137 6.523524 42 H 11.936919 12.950530 12.805817 11.622189 10.488549 43 H 11.010285 12.182481 12.310675 11.291791 10.020975 44 H 7.008319 8.169260 8.490655 7.734528 6.499931 45 H 5.359749 6.452226 6.740477 6.028848 4.845831 46 H 6.428542 7.414050 7.283377 6.127364 4.895881 47 H 6.782580 7.935652 8.076647 7.110033 5.797902 48 H 7.827483 8.928382 8.918392 7.807355 6.525332 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476037 6.264510 7.038955 7.092959 33 H 3.034791 3.512282 3.880235 3.869216 3.431274 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968500 5.019571 4.063754 36 H 7.287580 8.329534 9.607633 10.007330 9.163344 37 H 8.326102 9.169408 10.532888 11.146669 10.470421 38 H 10.063553 10.683267 12.069436 12.867066 12.364916 39 H 8.202695 8.286509 9.589978 10.701474 10.643130 40 H 5.939798 6.211910 7.563700 8.552716 8.362272 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349250 3.698026 4.806167 5.522572 5.295060 47 H 4.008992 4.733384 5.660672 5.994464 5.439581 48 H 2.668672 3.179044 3.942081 4.286195 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928644 4.897660 0.000000 35 H 2.794234 7.125438 4.732066 3.525413 0.000000 36 H 7.802125 8.839835 8.525045 5.301011 5.200431 37 H 9.088645 8.481695 9.249763 5.693076 6.803281 38 H 11.008781 9.237508 10.896738 7.073185 8.938339 39 H 9.476062 7.437579 9.508733 5.044922 8.090183 40 H 7.150037 6.496107 7.571654 2.796122 5.628845 41 H 3.371672 5.128917 4.093396 3.183356 4.515383 42 H 3.388311 7.799573 4.631029 6.936517 6.026702 43 H 2.134222 7.888152 3.953949 6.557564 4.531531 44 H 2.794354 5.163903 2.704166 3.625317 2.586074 45 H 4.097226 4.597397 3.802840 2.518762 3.093423 46 H 4.291468 7.307738 6.166827 2.638704 3.062679 47 H 4.444623 8.538647 6.761851 3.911812 2.516202 48 H 3.115902 7.775869 5.644764 3.736524 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307189 0.000000 38 H 4.710546 2.465337 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750644 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872404 10.181836 7.468409 5.552264 42 H 11.069563 12.229781 13.941312 11.687609 9.578417 43 H 9.649590 11.089917 13.089009 11.590449 9.267722 44 H 5.959303 7.005671 8.971306 8.263996 6.072760 45 H 4.826628 5.466959 7.273208 6.602169 4.538039 46 H 5.805935 6.864299 8.441841 6.355383 4.010018 47 H 5.389050 6.971815 8.869958 7.526403 5.130865 48 H 6.710905 8.106941 9.920521 8.073302 5.681897 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526546 6.486302 6.131789 4.755636 4.373538 47 H 4.898589 6.915770 6.024328 4.920831 4.846718 48 H 3.518229 5.189465 4.628740 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459383567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000008 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 133. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 133. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3297 1946. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000050 -0.000003714 -0.000001754 2 9 -0.000001075 -0.000001522 -0.000000369 3 9 0.000001576 0.000003765 0.000001270 4 8 0.000000586 0.000001085 0.000000331 5 7 -0.000002436 0.000000919 0.000001251 6 7 -0.000002561 0.000001706 0.000001602 7 7 -0.000003503 0.000002735 0.000002403 8 7 0.000000681 -0.000001088 -0.000000671 9 7 0.000001190 0.000001289 0.000000227 10 6 -0.000003224 0.000002727 0.000002330 11 6 -0.000003049 0.000001568 0.000001700 12 6 -0.000001739 -0.000000303 0.000000415 13 6 -0.000000004 0.000000048 0.000000039 14 6 0.000000751 -0.000001301 -0.000000874 15 6 0.000002414 -0.000001001 -0.000001240 16 6 0.000000558 -0.000001918 -0.000001037 17 6 0.000000092 -0.000003400 -0.000001605 18 6 0.000000444 -0.000001945 -0.000001107 19 6 0.000001102 0.000000679 0.000000048 20 6 0.000000561 -0.000001266 -0.000000793 21 6 -0.000000045 -0.000001976 -0.000000943 22 6 0.000000061 -0.000001306 -0.000000633 23 6 0.000000870 0.000000071 -0.000000267 24 6 0.000001503 0.000000796 -0.000000187 25 6 0.000001292 0.000000134 -0.000000369 26 6 0.000000147 0.000000587 0.000000236 27 6 0.000000807 0.000001948 0.000000651 28 6 0.000000918 0.000002462 0.000000863 29 6 0.000000405 0.000001647 0.000000662 30 6 -0.000000260 0.000000302 0.000000213 31 6 -0.000000370 -0.000000216 0.000000015 32 1 -0.000003477 0.000003588 0.000002799 33 1 -0.000003057 0.000001117 0.000001500 34 1 0.000000608 0.000000718 0.000000130 35 1 0.000000222 -0.000002092 -0.000001069 36 1 -0.000000171 -0.000004212 -0.000001938 37 1 -0.000000658 -0.000003024 -0.000001205 38 1 -0.000000350 -0.000001867 -0.000000755 39 1 0.000002097 0.000001831 0.000000200 40 1 0.000001802 0.000000652 -0.000000252 41 1 0.000001228 0.000002613 0.000000838 42 1 0.000000512 0.000002090 0.000000826 43 1 -0.000000712 -0.000000381 0.000000047 44 1 -0.000002238 -0.000001094 0.000000209 45 1 -0.000001861 -0.000000735 0.000000234 46 1 0.000002893 -0.000000160 -0.000001005 47 1 0.000002932 -0.000001930 -0.000001847 48 1 0.000002588 -0.000000629 -0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001583 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 0.000000057 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 73 77 96 105 108 110 112 157 DE= -1.18D-11 DEPred=-1.50D-11 R= 7.90D-01 Trust test= 7.90D-01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00175 0.00228 0.00367 0.00446 0.00491 Eigenvalues --- 0.00744 0.00899 0.01018 0.01448 0.01625 Eigenvalues --- 0.01718 0.01842 0.01930 0.02049 0.02107 Eigenvalues --- 0.02151 0.02154 0.02184 0.02202 0.02205 Eigenvalues --- 0.02211 0.02217 0.02233 0.02237 0.02256 Eigenvalues --- 0.02268 0.02282 0.02302 0.02387 0.02418 Eigenvalues --- 0.02514 0.02970 0.03484 0.04492 0.04537 Eigenvalues --- 0.04813 0.05153 0.05370 0.05434 0.05546 Eigenvalues --- 0.05675 0.05858 0.06596 0.06874 0.07273 Eigenvalues --- 0.07732 0.08468 0.08751 0.09587 0.12385 Eigenvalues --- 0.14565 0.15253 0.15659 0.15754 0.15917 Eigenvalues --- 0.15952 0.15977 0.15995 0.15999 0.16006 Eigenvalues --- 0.16011 0.16023 0.16148 0.17182 0.17840 Eigenvalues --- 0.18884 0.19710 0.20164 0.21997 0.22172 Eigenvalues --- 0.22799 0.22858 0.23087 0.23825 0.24307 Eigenvalues --- 0.24354 0.24589 0.24631 0.24897 0.24992 Eigenvalues --- 0.25250 0.25729 0.25963 0.26582 0.28147 Eigenvalues --- 0.29097 0.29296 0.29960 0.30503 0.32181 Eigenvalues --- 0.32986 0.33841 0.34343 0.34531 0.34615 Eigenvalues --- 0.34648 0.34877 0.35016 0.35209 0.35431 Eigenvalues --- 0.35485 0.35518 0.35528 0.35576 0.35676 Eigenvalues --- 0.35818 0.35964 0.36153 0.36321 0.36722 Eigenvalues --- 0.38311 0.39720 0.40379 0.42567 0.42738 Eigenvalues --- 0.43432 0.44008 0.45220 0.45842 0.46226 Eigenvalues --- 0.46612 0.47041 0.47172 0.47529 0.48016 Eigenvalues --- 0.48286 0.49164 0.50022 0.51382 0.53086 Eigenvalues --- 0.53508 0.54216 0.55867 0.60229 0.61797 Eigenvalues --- 0.65010 0.73301 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.60692304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75087177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 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-0.00000 -0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.444229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962888 7.941635 6.658582 2 9 0 -2.021689 10.798240 2.891792 3 9 0 2.340142 9.548740 -0.065751 4 8 0 1.107770 8.410794 4.429550 5 7 0 1.137142 11.162237 5.060790 6 7 0 2.176266 10.890386 5.875292 7 7 0 2.718786 12.534249 4.423073 8 7 0 -0.480999 7.355524 6.489423 9 7 0 3.709346 4.232383 12.048026 10 6 0 3.097603 11.737377 5.457421 11 6 0 1.480011 12.138096 4.199641 12 6 0 -0.086306 10.389859 5.134539 13 6 0 -0.045584 9.171305 4.177166 14 6 0 -1.328663 8.303241 4.362004 15 6 0 -1.298350 7.074224 3.443590 16 6 0 -1.460463 7.856826 5.794842 17 6 0 -2.194805 7.253625 8.031950 18 6 0 -0.875208 7.013564 7.768232 19 6 0 2.936707 4.705313 11.327139 20 6 0 0.108122 6.427777 8.697542 21 6 0 -0.141886 6.379941 10.075008 22 6 0 0.780125 5.813298 10.940728 23 6 0 1.975539 5.292005 10.432139 24 6 0 2.241599 5.342775 9.059780 25 6 0 1.310177 5.908491 8.201747 26 6 0 0.055291 9.666599 2.739412 27 6 0 1.169638 9.361760 1.958925 28 6 0 1.256975 9.855255 0.666157 29 6 0 0.273910 10.652388 0.102190 30 6 0 -0.842608 10.962912 0.872033 31 6 0 -0.929580 10.468189 2.162364 32 1 0 4.074055 11.786642 5.917625 33 1 0 0.802462 12.521184 3.448709 34 1 0 0.991269 7.990999 5.300417 35 1 0 -2.195765 8.921240 4.114664 36 1 0 -2.751503 7.047791 8.933983 37 1 0 -1.055163 6.803862 10.478654 38 1 0 0.585947 5.779303 12.006698 39 1 0 3.170579 4.938233 8.674163 40 1 0 1.505585 5.945793 7.136352 41 1 0 1.963359 8.748330 2.365242 42 1 0 0.385674 11.017536 -0.911555 43 1 0 -1.644737 11.582306 0.488387 44 1 0 -0.932454 11.037364 4.898134 45 1 0 -0.174714 10.048366 6.167508 46 1 0 -0.408022 6.477764 3.652708 47 1 0 -2.184051 6.456681 3.607621 48 1 0 -1.277999 7.380609 2.395325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820244 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664649 4.225887 4.798061 0.000000 5 N 5.453023 3.849060 5.507450 2.823077 0.000000 6 N 5.976586 5.150979 6.092853 3.062716 1.347996 7 N 7.640094 5.275477 5.404273 4.426996 2.188767 8 N 2.555761 5.212386 7.465878 2.807286 4.376121 9 N 9.344697 12.640880 13.299697 9.070197 10.171557 10 C 7.251207 5.802722 5.989099 4.010250 2.081228 11 C 6.587567 3.970842 5.063413 3.752893 1.345897 12 C 4.073234 2.990384 5.799840 2.416511 1.448734 13 C 4.022459 2.864280 4.882263 1.404386 2.478597 14 C 2.841781 2.977722 5.883571 2.439742 3.839577 15 C 3.722803 3.833535 5.628261 2.923688 5.025814 16 C 1.735085 4.170683 7.187052 2.960866 4.267567 17 C 1.717396 6.246238 9.560651 5.022283 5.933541 18 C 2.539891 6.278364 8.839506 4.126893 5.347081 19 C 8.189898 11.526688 12.394055 8.040667 9.175915 20 C 3.985000 7.572567 9.566484 4.811175 6.058049 21 C 4.697756 8.640233 10.910396 6.128393 7.046179 22 C 6.072623 9.873459 11.727308 7.017819 7.956901 23 C 6.756355 10.156441 11.333950 6.819893 8.000870 24 C 6.293371 9.272637 10.048640 5.668980 7.146879 25 C 4.977361 7.950258 9.091961 4.531220 6.123512 26 C 5.238779 2.370164 3.619858 2.354003 2.965827 27 C 6.417266 3.621917 2.346136 2.648047 3.586689 28 C 7.574850 4.073366 1.342718 4.033840 4.586433 29 C 7.798162 3.615651 2.348522 4.944301 5.058936 30 C 6.863516 2.344520 3.606829 4.793038 4.637329 31 C 5.543807 1.354142 4.062138 3.677473 3.626833 32 H 8.053053 6.876823 6.619323 4.733873 3.122420 33 H 6.741916 3.354777 4.852969 4.236812 2.134843 34 H 4.181197 4.770744 5.748197 0.973760 3.183622 35 H 2.831893 2.246964 6.200329 3.357537 4.126195 36 H 2.453791 7.148886 10.638364 6.086188 6.859435 37 H 4.418925 8.628424 11.412577 6.622097 7.290739 38 H 6.772906 10.727115 12.768315 8.038047 8.804852 39 H 7.120562 9.733198 9.916274 5.859232 7.478606 40 H 4.917205 7.348755 8.096171 3.682561 5.626277 41 H 6.584181 4.512206 2.586957 2.259940 3.711544 42 H 8.830686 4.506544 2.587024 5.986981 6.021176 43 H 7.284457 2.556014 4.507962 5.759128 5.368629 44 H 4.099436 2.295435 6.129113 3.358713 2.079730 45 H 3.528935 3.834573 6.740003 2.710518 2.046094 46 H 4.207795 4.674338 5.550697 2.576376 5.129767 47 H 3.481384 4.403170 6.597182 3.915382 5.940057 48 H 4.618328 3.532670 4.883506 3.300189 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464691 6.428656 0.000000 9 N 9.207713 11.315568 7.629618 0.000000 10 C 1.319421 1.359553 5.750831 10.006759 0.000000 11 C 2.202126 1.319630 5.653465 11.360782 2.087868 12 C 2.432791 3.601824 3.346443 10.005887 3.472367 13 C 3.282604 4.360230 2.972066 10.022119 4.254810 14 C 4.611712 5.855511 2.478429 10.051286 5.708333 15 C 5.705192 6.848988 3.166116 10.353231 6.717508 16 C 4.736534 6.420760 1.301190 8.886271 5.995706 17 C 6.081403 8.065504 2.308009 7.753436 7.398771 18 C 5.284360 7.388156 1.381192 6.860739 6.590712 19 C 8.279857 10.440587 6.489055 1.157718 9.161299 20 C 5.670731 7.897826 2.466489 5.386494 6.901249 21 C 6.584494 8.831949 3.731378 4.830817 7.779365 22 C 7.306482 9.560827 4.876784 3.507953 8.398337 23 C 7.221289 9.439883 5.083080 2.596146 8.218860 24 C 6.396970 8.569951 4.250933 3.509539 7.389227 25 C 5.566128 7.756496 2.869542 4.833136 6.685965 26 C 3.978685 4.260556 4.437483 11.381262 4.575080 27 C 4.322953 4.305412 5.222546 11.599593 4.647588 28 C 5.389961 4.840281 6.571122 12.929724 5.466855 29 C 6.083116 5.309317 7.227444 13.990056 6.150524 30 C 5.843924 5.269014 6.685736 13.817493 6.095149 31 C 4.859050 4.763401 5.349145 12.575024 5.355973 32 H 2.099207 2.151594 6.380460 9.735586 1.080589 33 H 3.230348 2.149850 6.130030 12.292374 3.149119 34 H 3.184516 4.939147 1.996281 8.188123 4.300772 35 H 5.108033 6.107517 3.321350 10.945041 6.144377 36 H 6.957300 8.965132 3.350487 7.704956 8.263821 37 H 6.952176 9.151508 4.067919 5.637018 8.172993 38 H 8.139190 10.377363 5.836366 3.485726 9.203265 39 H 6.652102 8.716384 4.893915 3.488759 7.522042 40 H 5.146754 7.227827 2.520392 5.649502 6.236647 41 H 4.117546 4.374760 4.992360 10.825827 4.447750 42 H 7.020234 6.016817 8.302766 15.001194 6.959640 43 H 6.640600 5.952167 7.431851 14.707577 6.870600 44 H 3.261990 3.974658 4.036330 10.907567 4.128460 45 H 2.514258 4.194641 2.729256 9.137399 3.750339 46 H 5.575810 6.859403 2.970309 9.616434 6.573426 47 H 6.619096 7.851090 3.465990 10.531859 7.694373 48 H 6.029979 6.829792 4.171028 11.311921 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756167 2.548379 1.560125 0.000000 15 C 5.825264 3.914306 2.550550 1.534563 0.000000 16 C 5.433262 2.956444 2.519248 1.506547 2.483371 17 C 7.214494 4.762008 4.812068 3.914128 4.678554 18 C 6.674034 4.354086 4.270816 3.670324 4.345717 19 C 10.400455 8.933138 8.942105 8.924773 9.257310 20 C 7.397361 5.332062 5.290025 4.937469 5.477232 21 C 8.384917 6.363235 6.525759 6.143772 6.767211 22 C 9.270123 7.443618 7.596300 7.343461 7.881439 23 C 9.271383 7.635698 7.632731 7.538689 7.920510 24 C 8.389122 6.804389 6.612773 6.601532 6.860812 25 C 7.406327 5.607191 5.355492 5.238505 5.550082 26 C 3.204746 2.505951 1.524018 2.531182 3.008092 27 C 3.581226 3.566357 2.536460 3.624467 3.678045 28 C 4.212674 4.696450 3.806788 4.770069 4.688065 29 C 4.522291 5.052050 4.347542 5.121792 5.142005 30 C 4.224759 4.366845 3.843047 4.414748 4.684282 31 C 3.570045 3.090481 2.553975 3.112023 3.646440 32 H 3.131142 4.457895 5.180792 6.613879 7.562437 33 H 1.081539 2.859105 3.531505 4.813196 5.838049 34 H 4.318448 2.634997 1.931289 2.521943 3.087173 35 H 4.885357 2.765285 2.165575 1.093144 2.160361 36 H 8.138238 5.719132 5.870146 4.950113 5.679504 37 H 8.620161 6.508273 6.806819 6.303677 7.044456 38 H 10.108597 8.302753 8.556055 8.275104 8.863082 39 H 8.643923 7.270245 6.963159 7.082455 7.203658 40 H 6.853433 5.127484 4.644010 4.613841 4.771991 41 H 3.884477 3.816379 2.738217 3.875897 3.821546 42 H 5.345798 6.096884 5.430437 6.173879 6.111705 43 H 4.883274 5.043547 4.687996 5.084986 5.401482 44 H 2.742169 1.091383 2.188266 2.814222 4.237458 45 H 3.313245 1.091540 2.178846 2.763495 4.186622 46 H 5.991925 4.195689 2.767956 2.164035 1.091870 47 H 6.786333 4.711889 3.502371 2.170384 1.092123 48 H 5.787561 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972971 4.402924 3.774322 2.455155 2.420963 23 C 6.315769 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938569 3.764853 2.455697 2.420779 25 C 4.155195 3.758074 2.486972 3.723078 1.400146 26 C 3.861146 6.236693 5.761376 10.327922 6.781746 27 C 4.888406 7.255711 6.591165 10.609828 7.425902 28 C 6.138535 8.540385 7.941088 11.958259 8.807419 29 C 6.574915 8.973697 8.563277 12.979124 9.578878 30 C 5.853509 8.176286 7.947073 12.757351 9.094499 31 C 4.505103 6.810746 6.585070 11.495739 7.753084 32 H 6.788918 8.019801 7.120549 8.983408 7.223157 33 H 5.690467 7.598480 7.197690 11.300996 8.072297 34 H 2.504685 4.260993 3.244877 7.134553 3.842404 35 H 2.120529 4.257472 4.328008 9.804902 5.703334 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736317 2.724472 4.588993 2.160331 38 H 6.862291 5.069993 4.650051 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673430 3.405573 40 H 3.774802 4.025594 2.684694 4.598869 2.150006 41 H 4.927423 7.185823 6.345012 9.879726 6.994633 42 H 7.640293 10.040527 9.641593 14.004912 10.652590 43 H 6.486265 8.714666 8.629120 13.629424 9.850478 44 H 3.346446 5.072574 4.942844 9.818217 6.063546 45 H 2.568049 3.920138 3.501861 8.053008 4.426028 46 H 2.756480 4.792945 4.176468 8.557201 5.071415 47 H 2.695908 4.495545 4.397029 9.427641 5.582310 48 H 3.437556 5.712110 5.400471 10.232217 6.522818 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040645 9.090375 9.055522 7.963822 6.747980 27 C 8.745407 9.665200 9.434391 8.229428 7.135660 28 C 10.127246 11.051318 10.803425 9.580442 8.506757 29 C 10.857431 11.880529 11.761679 10.597274 9.443582 30 C 10.304823 11.424990 11.467203 10.398917 9.160042 31 C 8.941151 10.082202 10.179478 9.159727 7.891864 32 H 8.018129 8.471267 8.183209 7.399625 6.885411 33 H 9.083750 10.056172 10.119557 9.224142 8.159465 34 H 5.164908 6.049800 5.881150 4.765420 3.585563 35 H 6.797229 8.069100 8.395332 7.546508 6.170294 36 H 2.925416 4.245397 5.260435 5.277686 4.281521 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335575 9.140756 8.776170 7.516120 6.523505 42 H 11.936925 12.950533 12.805810 11.622173 10.488533 43 H 11.010289 12.182482 12.310666 11.291773 10.020959 44 H 7.008324 8.169256 8.490629 7.734485 6.499892 45 H 5.359755 6.452220 6.740447 6.028796 4.845781 46 H 6.428557 7.414071 7.283411 6.127407 4.895921 47 H 6.782582 7.935663 8.076676 7.110077 5.797943 48 H 7.827492 8.928396 8.918417 7.807387 6.525360 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476038 6.264512 7.038957 7.092961 33 H 3.034802 3.512297 3.880252 3.869232 3.431286 34 H 3.200381 3.616126 5.002241 5.883805 5.639676 35 H 2.741192 4.020846 4.968501 5.019574 4.063756 36 H 7.287590 8.329539 9.607638 10.007338 9.163356 37 H 8.326118 9.169425 10.532905 11.146686 10.470436 38 H 10.063561 10.683278 12.069447 12.867076 12.364923 39 H 8.202667 8.286482 9.589951 10.701448 10.643104 40 H 5.939767 6.211879 7.563672 8.552689 8.362247 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349245 3.698019 4.806158 5.522563 5.295052 47 H 4.008992 4.733383 5.660670 5.994463 5.439580 48 H 2.668672 3.179046 3.942080 4.286191 3.916999 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978161 4.163942 0.000000 34 H 4.435483 4.928633 4.897658 0.000000 35 H 2.794236 7.125436 4.732068 3.525414 0.000000 36 H 7.802138 8.839873 8.525077 5.301017 5.200431 37 H 9.088660 8.481742 9.249794 5.693094 6.803281 38 H 11.008787 9.237522 10.896744 7.073195 8.938338 39 H 9.476035 7.437437 9.508654 5.044892 8.090180 40 H 7.150011 6.495986 7.571582 2.796077 5.628843 41 H 3.371672 5.128918 4.093411 3.183357 4.515384 42 H 3.388312 7.799576 4.631045 6.936517 6.026705 43 H 2.134222 7.888153 3.953958 6.557564 4.531533 44 H 2.794353 5.163904 2.704162 3.625311 2.586070 45 H 4.097226 4.597399 3.802838 2.518754 3.093417 46 H 4.291461 7.307739 6.166832 2.638719 3.062679 47 H 4.444622 8.538647 6.761857 3.911821 2.516203 48 H 3.115897 7.775873 5.644772 3.736537 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307180 0.000000 38 H 4.710542 2.465336 0.000000 39 H 6.291962 4.959198 4.300407 0.000000 40 H 4.750650 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872423 10.181849 7.468380 5.552230 42 H 11.069570 12.229797 13.941322 11.687584 9.578392 43 H 9.649604 11.089931 13.089014 11.590423 9.267699 44 H 5.959338 7.005698 8.971311 8.263938 6.072705 45 H 4.826663 5.466989 7.273213 6.602102 4.537969 46 H 5.805919 6.864304 8.441858 6.355435 4.010070 47 H 5.389020 6.971801 8.869962 7.526460 5.130922 48 H 6.710889 8.106941 9.920532 8.073342 5.681934 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167041 6.063527 1.778651 0.000000 46 H 3.526540 6.486292 6.131781 4.755635 4.373540 47 H 4.898589 6.915767 6.024327 4.920830 4.846716 48 H 3.518234 5.189461 4.628733 4.444694 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722637 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460754966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000020 -0.000016 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2809. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2718 2574. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2809. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2397 624. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000072 -0.000003532 -0.000001692 2 9 -0.000001051 -0.000001589 -0.000000384 3 9 0.000001530 0.000003795 0.000001321 4 8 0.000000580 0.000001216 0.000000259 5 7 -0.000002098 0.000000898 0.000001204 6 7 -0.000002764 0.000001681 0.000001781 7 7 -0.000003739 0.000002941 0.000002308 8 7 0.000000657 -0.000001290 -0.000000737 9 7 0.000001214 0.000001247 0.000000245 10 6 -0.000003406 0.000002477 0.000002273 11 6 -0.000002829 0.000001621 0.000001523 12 6 -0.000001757 -0.000000096 0.000000570 13 6 0.000000304 -0.000000074 -0.000000027 14 6 0.000000462 -0.000001438 -0.000000847 15 6 0.000002468 -0.000000949 -0.000001285 16 6 0.000000406 -0.000001924 -0.000001094 17 6 0.000000022 -0.000003454 -0.000001600 18 6 0.000000468 -0.000001821 -0.000001074 19 6 0.000001135 0.000000673 0.000000091 20 6 0.000000523 -0.000001257 -0.000000745 21 6 -0.000000078 -0.000001885 -0.000000802 22 6 -0.000000092 -0.000001208 -0.000000557 23 6 0.000000882 0.000000074 -0.000000332 24 6 0.000001564 0.000000732 -0.000000337 25 6 0.000001382 0.000000035 -0.000000438 26 6 0.000000115 0.000000706 0.000000358 27 6 0.000000769 0.000001986 0.000000662 28 6 0.000001132 0.000002385 0.000000731 29 6 0.000000280 0.000001684 0.000000728 30 6 -0.000000307 0.000000307 0.000000200 31 6 -0.000000323 -0.000000208 0.000000016 32 1 -0.000003486 0.000003594 0.000002816 33 1 -0.000003064 0.000001051 0.000001521 34 1 0.000000668 0.000000662 0.000000174 35 1 0.000000223 -0.000002176 -0.000001078 36 1 -0.000000177 -0.000004228 -0.000001903 37 1 -0.000000623 -0.000003002 -0.000001200 38 1 -0.000000362 -0.000001832 -0.000000713 39 1 0.000002099 0.000001784 0.000000161 40 1 0.000001802 0.000000621 -0.000000257 41 1 0.000001243 0.000002606 0.000000848 42 1 0.000000519 0.000002090 0.000000795 43 1 -0.000000701 -0.000000398 0.000000035 44 1 -0.000002210 -0.000001117 0.000000257 45 1 -0.000001879 -0.000000704 0.000000202 46 1 0.000002885 -0.000000171 -0.000000993 47 1 0.000002964 -0.000001893 -0.000001849 48 1 0.000002578 -0.000000622 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001583 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 0.000000069 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 73 76 77 96 105 108 110 112 158 DE= 3.59D-11 DEPred=-2.44D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00152 0.00230 0.00352 0.00418 0.00478 Eigenvalues --- 0.00729 0.00891 0.01017 0.01405 0.01614 Eigenvalues --- 0.01709 0.01839 0.01915 0.02043 0.02106 Eigenvalues --- 0.02151 0.02154 0.02181 0.02204 0.02207 Eigenvalues --- 0.02213 0.02217 0.02233 0.02238 0.02256 Eigenvalues --- 0.02265 0.02278 0.02304 0.02369 0.02415 Eigenvalues --- 0.02515 0.02932 0.03470 0.04476 0.04555 Eigenvalues --- 0.04756 0.05079 0.05283 0.05438 0.05537 Eigenvalues --- 0.05672 0.05836 0.06555 0.06901 0.07212 Eigenvalues --- 0.07846 0.08433 0.08887 0.09573 0.12407 Eigenvalues --- 0.14293 0.15111 0.15672 0.15762 0.15917 Eigenvalues --- 0.15955 0.15984 0.15995 0.15996 0.16011 Eigenvalues --- 0.16013 0.16023 0.16148 0.17082 0.17684 Eigenvalues --- 0.18887 0.19653 0.20045 0.22002 0.22143 Eigenvalues --- 0.22773 0.22855 0.23113 0.23843 0.24235 Eigenvalues --- 0.24375 0.24591 0.24641 0.24906 0.24998 Eigenvalues --- 0.25268 0.25818 0.26022 0.26553 0.27952 Eigenvalues --- 0.29110 0.29461 0.29990 0.30485 0.31767 Eigenvalues --- 0.32853 0.33581 0.34246 0.34516 0.34590 Eigenvalues --- 0.34641 0.34904 0.35054 0.35208 0.35436 Eigenvalues --- 0.35496 0.35522 0.35532 0.35577 0.35679 Eigenvalues --- 0.35889 0.35975 0.36203 0.36259 0.36794 Eigenvalues --- 0.38954 0.39289 0.40985 0.42552 0.42752 Eigenvalues --- 0.43454 0.44055 0.45244 0.45843 0.46232 Eigenvalues --- 0.46676 0.47031 0.47181 0.47677 0.48043 Eigenvalues --- 0.48435 0.49315 0.50089 0.51171 0.53295 Eigenvalues --- 0.53656 0.54238 0.55870 0.59985 0.61706 Eigenvalues --- 0.64913 0.81193 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.39867562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51642711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92784 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14073 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08020 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00001 0.00001 3.12135 D3 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11142 D5 1.21175 0.00000 0.00000 0.00002 0.00002 1.21177 D6 -0.90990 -0.00000 0.00000 0.00001 0.00001 -0.90988 D7 -3.00712 -0.00000 0.00000 0.00001 0.00001 -3.00710 D8 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 -0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D12 -3.07727 -0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 -0.00000 0.00000 -0.00000 -0.00000 0.07166 D14 -1.57957 -0.00000 0.00000 -0.00001 -0.00001 -1.57958 D15 2.56553 -0.00000 0.00000 -0.00001 -0.00001 2.56553 D16 0.51208 -0.00000 0.00000 -0.00001 -0.00001 0.51207 D17 1.48217 -0.00000 0.00000 -0.00000 -0.00000 1.48217 D18 -0.65591 -0.00000 0.00000 -0.00000 -0.00000 -0.65592 D19 -2.70937 -0.00000 0.00000 -0.00000 -0.00000 -2.70938 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 -0.00000 0.00000 -0.00000 -0.00000 3.13159 D22 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D27 -3.12794 -0.00000 0.00000 -0.00001 -0.00001 -3.12795 D28 0.01236 0.00000 0.00000 0.00000 0.00000 0.01236 D29 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0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.016762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941691 6.658600 2 9 0 -2.021697 10.798219 2.891782 3 9 0 2.340157 9.548754 -0.065742 4 8 0 1.107780 8.410810 4.429561 5 7 0 1.137122 11.162256 5.060785 6 7 0 2.176244 10.890425 5.875295 7 7 0 2.718753 12.534282 4.423064 8 7 0 -0.480996 7.355509 6.489420 9 7 0 3.709327 4.232322 12.048010 10 6 0 3.097574 11.737422 5.457421 11 6 0 1.479984 12.138112 4.199629 12 6 0 -0.086317 10.389866 5.134536 13 6 0 -0.045580 9.171308 4.177169 14 6 0 -1.328653 8.303232 4.362003 15 6 0 -1.298319 7.074210 3.443598 16 6 0 -1.460455 7.856829 5.794845 17 6 0 -2.194788 7.253675 8.031968 18 6 0 -0.875201 7.013576 7.768237 19 6 0 2.936693 4.705264 11.327127 20 6 0 0.108123 6.427772 8.697543 21 6 0 -0.141865 6.379970 10.075015 22 6 0 0.780141 5.813312 10.940730 23 6 0 1.975530 5.291970 10.432131 24 6 0 2.241571 5.342707 9.059767 25 6 0 1.310154 5.908438 8.201739 26 6 0 0.055296 9.666599 2.739413 27 6 0 1.169648 9.361769 1.958931 28 6 0 1.256985 9.855261 0.666161 29 6 0 0.273914 10.652383 0.102189 30 6 0 -0.842609 10.962898 0.872027 31 6 0 -0.929581 10.468177 2.162359 32 1 0 4.074022 11.786703 5.917630 33 1 0 0.802435 12.521184 3.448689 34 1 0 0.991275 7.991005 5.300422 35 1 0 -2.195759 8.921219 4.114653 36 1 0 -2.751481 7.047865 8.934009 37 1 0 -1.055122 6.803928 10.478667 38 1 0 0.585978 5.779342 12.006703 39 1 0 3.170531 4.938128 8.674143 40 1 0 1.505546 5.945715 7.136340 41 1 0 1.963374 8.748347 2.365252 42 1 0 0.385678 11.017528 -0.911557 43 1 0 -1.644744 11.582282 0.488376 44 1 0 -0.932472 11.037361 4.898128 45 1 0 -0.174723 10.048376 6.167507 46 1 0 -0.407988 6.477758 3.652730 47 1 0 -2.184016 6.456660 3.607625 48 1 0 -1.277960 7.380587 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820215 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664640 4.225886 4.798064 0.000000 5 N 5.452978 3.849056 5.507446 2.823076 0.000000 6 N 5.976543 5.150977 6.092853 3.062719 1.347996 7 N 7.640048 5.275472 5.404266 4.426996 2.188767 8 N 2.555762 5.212390 7.465881 2.807292 4.376143 9 N 9.344697 12.640892 13.299702 9.070203 10.171605 10 C 7.251163 5.802718 5.989096 4.010252 2.081227 11 C 6.587520 3.970837 5.063403 3.752890 1.345897 12 C 4.073189 2.990383 5.799840 2.416510 1.448734 13 C 4.022441 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977720 5.883572 2.439743 3.839578 15 C 3.722833 3.833539 5.628263 2.923685 5.025812 16 C 1.735085 4.170676 7.187054 2.960866 4.267564 17 C 1.717396 6.246220 9.560649 5.022276 5.933511 18 C 2.539891 6.278359 8.839507 4.126892 5.347082 19 C 8.189897 11.526698 12.394059 8.040672 9.175960 20 C 3.985000 7.572569 9.566487 4.811177 6.058068 21 C 4.697756 8.640227 10.910388 6.128382 7.046174 22 C 6.072623 9.873457 11.727302 7.017811 7.956909 23 C 6.756355 10.156449 11.333953 6.819897 8.000908 24 C 6.293370 9.272653 10.048655 5.668999 7.146944 25 C 4.977360 7.950272 9.091977 4.531241 6.123572 26 C 5.238764 2.370164 3.619858 2.354003 2.965823 27 C 6.417258 3.621917 2.346136 2.648049 3.586685 28 C 7.574843 4.073366 1.342717 4.033842 4.586428 29 C 7.798150 3.615651 2.348522 4.944303 5.058930 30 C 6.863499 2.344520 3.606829 4.793038 4.637324 31 C 5.543787 1.354142 4.062138 3.677473 3.626828 32 H 8.053010 6.876820 6.619323 4.733877 3.122419 33 H 6.741868 3.354769 4.852953 4.236805 2.134843 34 H 4.181187 4.770744 5.748198 0.973760 3.183634 35 H 2.831890 2.246962 6.200326 3.357538 4.126198 36 H 2.453792 7.148863 10.638362 6.086179 6.859396 37 H 4.418926 8.628409 11.412560 6.622076 7.290706 38 H 6.772907 10.727110 12.768302 8.038034 8.804845 39 H 7.120561 9.733221 9.916299 5.859261 7.478695 40 H 4.917202 7.348776 8.096199 3.682603 5.626363 41 H 6.584177 4.512205 2.586957 2.259943 3.711542 42 H 8.830675 4.506544 2.587024 5.986982 6.021170 43 H 7.284437 2.556015 4.507962 5.759129 5.368624 44 H 4.099383 2.295435 6.129116 3.358713 2.079730 45 H 3.528888 3.834573 6.740003 2.710516 2.046094 46 H 4.207823 4.674343 5.550707 2.576375 5.129767 47 H 3.481433 4.403171 6.597182 3.915381 5.940056 48 H 4.618356 3.532678 4.883503 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464718 6.428679 0.000000 9 N 9.207773 11.315634 7.629616 0.000000 10 C 1.319421 1.359553 5.750856 10.006830 0.000000 11 C 2.202126 1.319630 5.653484 11.360836 2.087867 12 C 2.432790 3.601824 3.346461 10.005918 3.472366 13 C 3.282605 4.360229 2.972073 10.022129 4.254810 14 C 4.611716 5.855511 2.478427 10.051282 5.708335 15 C 5.705194 6.848986 3.166097 10.353200 6.717507 16 C 4.736534 6.420758 1.301190 8.886270 5.995706 17 C 6.081374 8.065474 2.308009 7.753435 7.398741 18 C 5.284364 7.388158 1.381191 6.860738 6.590716 19 C 8.279914 10.440647 6.489053 1.157718 9.161364 20 C 5.670756 7.897849 2.466489 5.386493 6.901274 21 C 6.584487 8.831944 3.731377 4.830817 7.779359 22 C 7.306491 9.560838 4.876782 3.507953 8.398349 23 C 7.221338 9.439933 5.083078 2.596146 8.218915 24 C 6.397054 8.570033 4.250933 3.509539 7.389318 25 C 5.566206 7.756568 2.869542 4.833136 6.686046 26 C 3.978684 4.260551 4.437488 11.381270 4.575077 27 C 4.322954 4.305406 5.222550 11.599600 4.647586 28 C 5.389961 4.840273 6.571125 12.929730 5.466852 29 C 6.083114 5.309308 7.227447 13.990064 6.150518 30 C 5.843922 5.269005 6.685740 13.817503 6.095143 31 C 4.859047 4.763394 5.349148 12.575034 5.355968 32 H 2.099207 2.151594 6.380487 9.735669 1.080589 33 H 3.230348 2.149850 6.130044 12.292420 3.149119 34 H 3.184535 4.939160 1.996285 8.188129 4.300789 35 H 5.108037 6.107518 3.321352 10.945044 6.144380 36 H 6.957261 8.965091 3.350487 7.704956 8.263780 37 H 6.952137 9.151470 4.067917 5.637019 8.172952 38 H 8.139182 10.377356 5.836365 3.485727 9.203257 39 H 6.652217 8.716498 4.893915 3.488760 7.522169 40 H 5.146865 7.227928 2.520392 5.649502 6.236761 41 H 4.117549 4.374756 4.992364 10.825832 4.447751 42 H 7.020231 6.016807 8.302769 15.001202 6.959635 43 H 6.640596 5.952158 7.431854 14.707588 6.870594 44 H 3.261988 3.974658 4.036344 10.907597 4.128458 45 H 2.514255 4.194641 2.729279 9.137431 3.750337 46 H 5.575812 6.859403 2.970284 9.616392 6.573427 47 H 6.619098 7.851087 3.465970 10.531823 7.694374 48 H 6.029977 6.829786 4.171011 11.311888 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548381 1.560127 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956440 2.519247 1.506546 2.483373 17 C 7.214464 4.761979 4.812057 3.914128 4.678568 18 C 6.674034 4.354084 4.270814 3.670322 4.345711 19 C 10.400503 8.933167 8.942115 8.924769 9.257281 20 C 7.397379 5.332073 5.290029 4.937467 5.477216 21 C 8.384912 6.363228 6.525751 6.143769 6.767203 22 C 9.270131 7.443620 7.596297 7.343457 7.881424 23 C 9.271424 7.635723 7.632739 7.538685 7.920483 24 C 8.389189 6.804433 6.612792 6.601529 6.860777 25 C 7.406387 5.607233 5.355512 5.238503 5.550050 26 C 3.204738 2.505950 1.524018 2.531182 3.008095 27 C 3.581217 3.566357 2.536461 3.624467 3.678046 28 C 4.212663 4.696450 3.806789 4.770070 4.688068 29 C 4.522279 5.052050 4.347542 5.121792 5.142009 30 C 4.224749 4.366844 3.843046 4.414747 4.684287 31 C 3.570036 3.090480 2.553974 3.112022 3.646445 32 H 3.131142 4.457894 5.180793 6.613883 7.562438 33 H 1.081539 2.859105 3.531498 4.813190 5.838041 34 H 4.318458 2.635006 1.931290 2.521940 3.087158 35 H 4.885357 2.765290 2.165577 1.093144 2.160361 36 H 8.138198 5.719096 5.870132 4.950114 5.679523 37 H 8.620127 6.508245 6.806801 6.303674 7.044457 38 H 10.108591 8.302746 8.556046 8.275100 8.863071 39 H 8.644015 7.270304 6.963187 7.082452 7.203614 40 H 6.853518 5.127545 4.644043 4.613839 4.771949 41 H 3.884470 3.816380 2.738217 3.875897 3.821545 42 H 5.345787 6.096884 5.430437 6.173878 6.111709 43 H 4.883264 5.043546 4.687996 5.084985 5.401488 44 H 2.742171 1.091383 2.188267 2.814222 4.237460 45 H 3.313246 1.091540 2.178847 2.763499 4.186623 46 H 5.991923 4.195689 2.767958 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774321 2.455156 2.420962 23 C 6.315767 5.196212 4.264613 1.438429 2.790349 24 C 5.539451 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861144 6.236683 5.761374 10.327930 6.781748 27 C 4.888407 7.255706 6.591165 10.609834 7.425905 28 C 6.138535 8.540380 7.941088 11.958264 8.807421 29 C 6.574914 8.973689 8.563275 12.979131 9.578880 30 C 5.853506 8.176275 7.947070 12.757359 9.094501 31 C 4.505099 6.810733 6.585067 11.495748 7.753086 32 H 6.788919 8.019772 7.120555 8.983483 7.223186 33 H 5.690459 7.598450 7.197687 11.301038 8.072311 34 H 2.504683 4.260986 3.244875 7.134558 3.842406 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817788 2.736320 2.724473 4.588994 2.160332 38 H 6.862290 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405574 40 H 3.774802 4.025591 2.684693 4.598869 2.150006 41 H 4.927425 7.185821 6.345012 9.879730 6.994636 42 H 7.640292 10.040520 9.641591 14.004919 10.652592 43 H 6.486261 8.714652 8.629117 13.629434 9.850479 44 H 3.346438 5.072540 4.942838 9.818244 6.063555 45 H 2.568047 3.920106 3.501859 8.053039 4.426043 46 H 2.756480 4.792956 4.176457 8.557160 5.071391 47 H 2.695912 4.495571 4.397027 9.427606 5.582294 48 H 3.437557 5.712123 5.400465 10.232185 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407780 1.387011 0.000000 26 C 8.040638 9.090371 9.055528 7.963839 6.747996 27 C 8.745399 9.665194 9.434396 8.229444 7.135677 28 C 10.127238 11.051313 10.803430 9.580458 8.506772 29 C 10.857423 11.880524 11.761685 10.597289 9.443597 30 C 10.304816 11.424987 11.467210 10.398932 9.160056 31 C 8.941144 10.082199 10.179485 9.159743 7.891879 32 H 8.018124 8.471281 8.183272 7.399729 6.885501 33 H 9.083743 10.056179 10.119592 9.224199 8.159514 34 H 5.164899 6.049794 5.881155 4.765438 3.585584 35 H 6.797230 8.069102 8.395334 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335567 9.140749 8.776173 7.516136 6.523523 42 H 11.936918 12.950529 12.805815 11.622188 10.488547 43 H 11.010283 12.182479 12.310673 11.291788 10.020973 44 H 7.008316 8.169258 8.490652 7.734525 6.499928 45 H 5.359748 6.452224 6.740475 6.028845 4.845828 46 H 6.428540 7.414047 7.283373 6.127361 4.895878 47 H 6.782580 7.935651 8.076646 7.110032 5.797901 48 H 7.827482 8.928380 8.918389 7.807352 6.525329 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544914 5.476038 6.264511 7.038953 7.092956 33 H 3.034789 3.512282 3.880235 3.869214 3.431270 34 H 3.200382 3.616126 5.002242 5.883805 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063752 36 H 7.287578 8.329533 9.607632 10.007328 9.163341 37 H 8.326101 9.169408 10.532888 11.146669 10.470420 38 H 10.063552 10.683266 12.069435 12.867066 12.364915 39 H 8.202692 8.286507 9.589976 10.701472 10.643127 40 H 5.939796 6.211909 7.563699 8.552714 8.362270 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027792 45 H 3.456949 4.471116 5.687873 6.111807 5.415213 46 H 3.349252 3.698027 4.806168 5.522574 5.295062 47 H 4.008992 4.733383 5.660670 5.994464 5.439581 48 H 2.668672 3.179042 3.942079 4.286194 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978147 4.163942 0.000000 34 H 4.435483 4.928651 4.897662 0.000000 35 H 2.794233 7.125439 4.732063 3.525413 0.000000 36 H 7.802122 8.839832 8.525038 5.301009 5.200431 37 H 9.088644 8.481699 9.249763 5.693076 6.803282 38 H 11.008779 9.237513 10.896738 7.073184 8.938340 39 H 9.476060 7.437583 9.508732 5.044919 8.090182 40 H 7.150035 6.496111 7.571652 2.796119 5.628844 41 H 3.371672 5.128921 4.093399 3.183357 4.515382 42 H 3.388311 7.799571 4.631027 6.936517 6.026700 43 H 2.134223 7.888148 3.953944 6.557564 4.531529 44 H 2.794354 5.163902 2.704165 3.625317 2.586075 45 H 4.097226 4.597397 3.802839 2.518762 3.093426 46 H 4.291470 7.307741 6.166827 2.638701 3.062679 47 H 4.444623 8.538649 6.761849 3.911809 2.516201 48 H 3.115904 7.775870 5.644762 3.736520 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291959 4.959200 4.300409 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872405 10.181836 7.468407 5.552263 42 H 11.069561 12.229780 13.941312 11.687608 9.578415 43 H 9.649587 11.089916 13.089007 11.590446 9.267720 44 H 5.959296 7.005669 8.971304 8.263992 6.072757 45 H 4.826622 5.466959 7.273206 6.602165 4.538036 46 H 5.805936 6.864298 8.441838 6.355379 4.010015 47 H 5.389054 6.971815 8.869957 7.526402 5.130864 48 H 6.710907 8.106941 9.920520 8.073299 5.681894 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957379 4.500021 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526546 6.486304 6.131792 4.755636 4.373538 47 H 4.898588 6.915769 6.024328 4.920831 4.846719 48 H 3.518226 5.189465 4.628742 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461315049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000026 0.000017 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2791 394. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1630 133. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000084 -0.000003812 -0.000001807 2 9 -0.000001083 -0.000001466 -0.000000369 3 9 0.000001579 0.000003748 0.000001274 4 8 0.000000641 0.000001168 0.000000139 5 7 -0.000002681 0.000000887 0.000001372 6 7 -0.000002590 0.000001786 0.000001388 7 7 -0.000003171 0.000002540 0.000002476 8 7 0.000000498 -0.000000969 -0.000000698 9 7 0.000001168 0.000001324 0.000000197 10 6 -0.000003100 0.000002981 0.000002344 11 6 -0.000003240 0.000001404 0.000001933 12 6 -0.000001503 -0.000000335 0.000000258 13 6 -0.000000312 0.000000028 0.000000071 14 6 0.000000857 -0.000001213 -0.000000903 15 6 0.000002348 -0.000000969 -0.000001168 16 6 0.000000767 -0.000001999 -0.000000949 17 6 -0.000000048 -0.000003398 -0.000001548 18 6 0.000000507 -0.000001915 -0.000001300 19 6 0.000000810 0.000000828 -0.000000211 20 6 0.000000558 -0.000001279 -0.000000688 21 6 -0.000000034 -0.000002037 -0.000000885 22 6 0.000000501 -0.000001521 -0.000000793 23 6 0.000000949 0.000000028 -0.000000138 24 6 0.000001460 0.000000778 0.000000301 25 6 0.000001381 0.000000128 -0.000000400 26 6 0.000000184 0.000000441 0.000000285 27 6 0.000000881 0.000001929 0.000000621 28 6 0.000000801 0.000002551 0.000000886 29 6 0.000000506 0.000001580 0.000000635 30 6 -0.000000225 0.000000301 0.000000192 31 6 -0.000000488 -0.000000171 0.000000007 32 1 -0.000003473 0.000003578 0.000002782 33 1 -0.000003099 0.000001208 0.000001440 34 1 0.000000604 0.000000696 0.000000209 35 1 0.000000252 -0.000002076 -0.000001066 36 1 -0.000000170 -0.000004218 -0.000001930 37 1 -0.000000707 -0.000003020 -0.000001235 38 1 -0.000000364 -0.000001872 -0.000000823 39 1 0.000002031 0.000001893 0.000000209 40 1 0.000001773 0.000000692 -0.000000299 41 1 0.000001243 0.000002604 0.000000856 42 1 0.000000510 0.000002086 0.000000856 43 1 -0.000000713 -0.000000381 0.000000067 44 1 -0.000002340 -0.000001044 0.000000177 45 1 -0.000001824 -0.000000744 0.000000234 46 1 0.000002921 -0.000000171 -0.000001011 47 1 0.000002924 -0.000001955 -0.000001857 48 1 0.000002596 -0.000000625 -0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000122 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 73 76 77 96 105 108 110 112 159 DE= -1.05D-11 DEPred=-2.02D-11 R= 5.19D-01 Trust test= 5.19D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00140 0.00191 0.00260 0.00403 0.00536 Eigenvalues --- 0.00765 0.00898 0.01033 0.01429 0.01607 Eigenvalues --- 0.01693 0.01842 0.01926 0.02049 0.02106 Eigenvalues --- 0.02151 0.02154 0.02177 0.02192 0.02205 Eigenvalues --- 0.02210 0.02215 0.02232 0.02235 0.02254 Eigenvalues --- 0.02266 0.02281 0.02292 0.02400 0.02415 Eigenvalues --- 0.02514 0.02942 0.03500 0.04460 0.04494 Eigenvalues --- 0.04878 0.05068 0.05130 0.05533 0.05553 Eigenvalues --- 0.05668 0.05851 0.06691 0.06853 0.07361 Eigenvalues --- 0.07803 0.08370 0.08680 0.09610 0.12382 Eigenvalues --- 0.14389 0.15123 0.15640 0.15718 0.15915 Eigenvalues --- 0.15947 0.15973 0.15988 0.16000 0.16005 Eigenvalues --- 0.16008 0.16024 0.16142 0.17063 0.17732 Eigenvalues --- 0.18892 0.19692 0.20263 0.21989 0.22134 Eigenvalues --- 0.22736 0.22870 0.23157 0.23865 0.24273 Eigenvalues --- 0.24336 0.24543 0.24613 0.24877 0.24993 Eigenvalues --- 0.25244 0.25720 0.25985 0.26612 0.28074 Eigenvalues --- 0.29077 0.29298 0.29988 0.30493 0.31817 Eigenvalues --- 0.32907 0.33604 0.34246 0.34525 0.34592 Eigenvalues --- 0.34647 0.34887 0.35124 0.35198 0.35434 Eigenvalues --- 0.35494 0.35501 0.35526 0.35574 0.35611 Eigenvalues --- 0.35891 0.35983 0.36041 0.36356 0.36642 Eigenvalues --- 0.37202 0.40125 0.40868 0.42574 0.43203 Eigenvalues --- 0.43453 0.44352 0.45266 0.45844 0.46190 Eigenvalues --- 0.46546 0.47017 0.47132 0.47650 0.48027 Eigenvalues --- 0.48326 0.48947 0.49987 0.51101 0.53276 Eigenvalues --- 0.53484 0.54112 0.55890 0.60444 0.62648 Eigenvalues --- 0.64807 0.80754 1.30210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.92982535D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39588270D-03 Quartic linear search produced a step of -0.33114. Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 -0.00000 0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 0.00000 1.94492 A16 1.90435 0.00000 -0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -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 0.000024 0.000004 NO Predicted change in Energy=-1.704683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962862 7.941717 6.658609 2 9 0 -2.021697 10.798227 2.891782 3 9 0 2.340142 9.548735 -0.065752 4 8 0 1.107782 8.410823 4.429563 5 7 0 1.137123 11.162264 5.060785 6 7 0 2.176240 10.890433 5.875301 7 7 0 2.718768 12.534271 4.423057 8 7 0 -0.480996 7.355513 6.489422 9 7 0 3.709322 4.232303 12.048004 10 6 0 3.097578 11.737420 5.457423 11 6 0 1.479996 12.138108 4.199620 12 6 0 -0.086319 10.389877 5.134533 13 6 0 -0.045581 9.171318 4.177169 14 6 0 -1.328649 8.303237 4.362006 15 6 0 -1.298306 7.074208 3.443610 16 6 0 -1.460453 7.856840 5.794850 17 6 0 -2.194784 7.253697 8.031975 18 6 0 -0.875200 7.013584 7.768241 19 6 0 2.936688 4.705249 11.327123 20 6 0 0.108122 6.427774 8.697545 21 6 0 -0.141884 6.379931 10.075012 22 6 0 0.780121 5.813267 10.940726 23 6 0 1.975527 5.291962 10.432130 24 6 0 2.241585 5.342739 9.059771 25 6 0 1.310170 5.908474 8.201744 26 6 0 0.055292 9.666602 2.739411 27 6 0 1.169641 9.361764 1.958926 28 6 0 1.256973 9.855249 0.666153 29 6 0 0.273902 10.652370 0.102180 30 6 0 -0.842617 10.962892 0.872022 31 6 0 -0.929585 10.468179 2.162356 32 1 0 4.074025 11.786697 5.917635 33 1 0 0.802453 12.521179 3.448674 34 1 0 0.991275 7.991014 5.300422 35 1 0 -2.195759 8.921217 4.114648 36 1 0 -2.751477 7.047895 8.934019 37 1 0 -1.055154 6.803860 10.478663 38 1 0 0.585944 5.779265 12.006695 39 1 0 3.170558 4.938188 8.674150 40 1 0 1.505576 5.945783 7.136349 41 1 0 1.963367 8.748343 2.365248 42 1 0 0.385663 11.017509 -0.911568 43 1 0 -1.644751 11.582276 0.488370 44 1 0 -0.932472 11.037373 4.898121 45 1 0 -0.174728 10.048389 6.167505 46 1 0 -0.407976 6.477759 3.652753 47 1 0 -2.184004 6.456658 3.607634 48 1 0 -1.277938 7.380578 2.395342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820210 0.000000 3 F 8.713288 5.416076 0.000000 4 O 4.664638 4.225886 4.798064 0.000000 5 N 5.452966 3.849057 5.507460 2.823071 0.000000 6 N 5.976527 5.150977 6.092876 3.062716 1.347996 7 N 7.640037 5.275477 5.404275 4.426979 2.188767 8 N 2.555761 5.212394 7.465879 2.807297 4.376147 9 N 9.344698 12.640900 13.299707 9.070209 10.171618 10 C 7.251148 5.802721 5.989117 4.010241 2.081228 11 C 6.587512 3.970841 5.063409 3.752875 1.345897 12 C 4.073180 2.990380 5.799845 2.416509 1.448734 13 C 4.022436 2.864278 4.882263 1.404386 2.478595 14 C 2.841783 2.977726 5.883565 2.439741 3.839578 15 C 3.722840 3.833553 5.628251 2.923680 5.025810 16 C 1.735085 4.170678 7.187049 2.960867 4.267561 17 C 1.717396 6.246218 9.560646 5.022276 5.933504 18 C 2.539891 6.278362 8.839506 4.126895 5.347083 19 C 8.189899 11.526706 12.394064 8.040678 9.175972 20 C 3.985000 7.572574 9.566488 4.811182 6.058074 21 C 4.697755 8.640245 10.910402 6.128399 7.046207 22 C 6.072623 9.873475 11.727316 7.017827 7.956942 23 C 6.756356 10.156456 11.333957 6.819904 8.000920 24 C 6.293372 9.272649 10.048646 5.668992 7.146929 25 C 4.977363 7.950265 9.091966 4.531232 6.123551 26 C 5.238760 2.370164 3.619858 2.354003 2.965829 27 C 6.417253 3.621917 2.346136 2.648049 3.586695 28 C 7.574836 4.073366 1.342717 4.033842 4.586441 29 C 7.798143 3.615651 2.348522 4.944303 5.058943 30 C 6.863493 2.344521 3.606829 4.793038 4.637333 31 C 5.543782 1.354142 4.062138 3.677473 3.626834 32 H 8.052993 6.876823 6.619347 4.733866 3.122420 33 H 6.741866 3.354775 4.852948 4.236791 2.134844 34 H 4.181184 4.770743 5.748196 0.973760 3.183634 35 H 2.831890 2.246968 6.200317 3.357537 4.126205 36 H 2.453791 7.148860 10.638358 6.086179 6.859387 37 H 4.418923 8.628438 11.412584 6.622102 7.290759 38 H 6.772905 10.727134 12.768324 8.038056 8.804893 39 H 7.120564 9.733209 9.916280 5.859245 7.478662 40 H 4.917207 7.348756 8.096174 3.682574 5.626313 41 H 6.584172 4.512205 2.586957 2.259943 3.711552 42 H 8.830668 4.506544 2.587023 5.986982 6.021183 43 H 7.284431 2.556015 4.507962 5.759128 5.368632 44 H 4.099377 2.295430 6.129118 3.358712 2.079731 45 H 3.528873 3.834568 6.740009 2.710516 2.046093 46 H 4.207825 4.674358 5.550705 2.576372 5.129763 47 H 3.481446 4.403182 6.597166 3.915378 5.940055 48 H 4.618365 3.532698 4.883481 3.300170 5.219029 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464718 6.428677 0.000000 9 N 9.207785 11.315640 7.629616 0.000000 10 C 1.319421 1.359553 5.750854 10.006836 0.000000 11 C 2.202126 1.319630 5.653486 11.360845 2.087868 12 C 2.432790 3.601824 3.346469 10.005933 3.472367 13 C 3.282606 4.360222 2.972078 10.022136 4.254807 14 C 4.611713 5.855507 2.478426 10.051280 5.708331 15 C 5.705188 6.848977 3.166086 10.353181 6.717498 16 C 4.736527 6.420752 1.301190 8.886270 5.995698 17 C 6.081361 8.065467 2.308009 7.753437 7.398729 18 C 5.284360 7.388155 1.381191 6.860739 6.590710 19 C 8.279924 10.440651 6.489054 1.157718 9.161369 20 C 5.670758 7.897849 2.466489 5.386494 6.901273 21 C 6.584519 8.831977 3.731382 4.830817 7.779391 22 C 7.306523 9.560871 4.876786 3.507953 8.398380 23 C 7.221347 9.439937 5.083079 2.596146 8.218919 24 C 6.397033 8.570003 4.250930 3.509538 7.389288 25 C 5.566177 7.756533 2.869537 4.833136 6.686010 26 C 3.978692 4.260550 4.437491 11.381277 4.575083 27 C 4.322969 4.305407 5.222551 11.599606 4.647597 28 C 5.389980 4.840282 6.571125 12.929736 5.466870 29 C 6.083132 5.309321 7.227447 13.990071 6.150537 30 C 5.843934 5.269017 6.685742 13.817510 6.095157 31 C 4.859055 4.763400 5.349151 12.575041 5.355976 32 H 2.099207 2.151593 6.380482 9.735672 1.080589 33 H 3.230348 2.149850 6.130049 12.292430 3.149119 34 H 3.184535 4.939148 1.996288 8.188136 4.300781 35 H 5.108042 6.107524 3.321354 10.945046 6.144384 36 H 6.957245 8.965081 3.350487 7.704959 8.263765 37 H 6.952189 9.151528 4.067926 5.637018 8.173007 38 H 8.139230 10.377409 5.836370 3.485727 9.203308 39 H 6.652176 8.716443 4.893909 3.488759 7.522115 40 H 5.146805 7.227860 2.520381 5.649502 6.236691 41 H 4.117565 4.374753 4.992364 10.825837 4.447760 42 H 7.020250 6.016824 8.302769 15.001209 6.959656 43 H 6.640607 5.952172 7.431856 14.707595 6.870607 44 H 3.261988 3.974662 4.036355 10.907615 4.128461 45 H 2.514254 4.194642 2.729288 9.137450 3.750337 46 H 5.575804 6.859390 2.970265 9.616364 6.573414 47 H 6.619094 7.851080 3.465960 10.531804 7.694366 48 H 6.029971 6.829776 4.171000 11.311866 6.892282 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336126 1.550191 0.000000 14 C 4.756164 2.548382 1.560126 0.000000 15 C 5.825256 3.914306 2.550548 1.534563 0.000000 16 C 5.433254 2.956439 2.519247 1.506546 2.483371 17 C 7.214460 4.761977 4.812056 3.914128 4.678566 18 C 6.674035 4.354090 4.270817 3.670321 4.345702 19 C 10.400512 8.933181 8.942122 8.924768 9.257263 20 C 7.397384 5.332084 5.290034 4.937466 5.477203 21 C 8.384947 6.363260 6.525770 6.143774 6.767187 22 C 9.270164 7.443651 7.596314 7.343461 7.881407 23 C 9.271432 7.635737 7.632747 7.538684 7.920466 24 C 8.389168 6.804427 6.612787 6.601524 6.860763 25 C 7.406361 5.607222 5.355503 5.238496 5.550038 26 C 3.204737 2.505952 1.524018 2.531181 3.008095 27 C 3.581217 3.566361 2.536461 3.624462 3.678038 28 C 4.212669 4.696454 3.806789 4.770065 4.688060 29 C 4.522289 5.052053 4.347541 5.121788 5.142007 30 C 4.224758 4.366846 3.843046 4.414746 4.684291 31 C 3.570041 3.090480 2.553974 3.112023 3.646451 32 H 3.131142 4.457894 5.180790 6.613877 7.562427 33 H 1.081540 2.859106 3.531493 4.813192 5.838040 34 H 4.318450 2.635009 1.931291 2.521935 3.087144 35 H 4.885365 2.765297 2.165577 1.093144 2.160361 36 H 8.138192 5.719091 5.870130 4.950113 5.679523 37 H 8.620184 6.508293 6.806829 6.303683 7.044443 38 H 10.108642 8.302788 8.556069 8.275105 8.863052 39 H 8.643973 7.270285 6.963173 7.082444 7.203601 40 H 6.853461 5.127511 4.644019 4.613827 4.771940 41 H 3.884467 3.816384 2.738218 3.875891 3.821531 42 H 5.345798 6.096887 5.430436 6.173875 6.111707 43 H 4.883275 5.043547 4.687996 5.084985 5.401495 44 H 2.742175 1.091383 2.188267 2.814228 4.237466 45 H 3.313247 1.091540 2.178846 2.763497 4.186620 46 H 5.991916 4.195689 2.767960 2.164036 1.091870 47 H 6.786326 4.711891 3.502370 2.170383 1.092123 48 H 5.787549 4.240166 2.810758 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715896 3.025205 2.502091 3.721551 1.400788 22 C 5.972973 4.402923 3.774322 2.455155 2.420963 23 C 6.315768 5.196214 4.264614 1.438428 2.790350 24 C 5.539450 4.938572 3.764853 2.455697 2.420779 25 C 4.155192 3.758078 2.486973 3.723077 1.400146 26 C 3.861143 6.236682 5.761376 10.327937 6.781752 27 C 4.888404 7.255703 6.591165 10.609840 7.425908 28 C 6.138531 8.540377 7.941088 11.958270 8.807423 29 C 6.574911 8.973686 8.563275 12.979138 9.578882 30 C 5.853504 8.176272 7.947071 12.757366 9.094505 31 C 4.505099 6.810731 6.585068 11.495755 7.753090 32 H 6.788910 8.019757 7.120546 8.983485 7.223181 33 H 5.690460 7.598451 7.197693 11.301048 8.072319 34 H 2.504681 4.260985 3.244877 7.134565 3.842411 35 H 2.120530 4.257473 4.328011 9.804907 5.703338 36 H 3.489344 1.079789 2.209215 6.600770 2.935605 37 H 4.817795 2.736310 2.724473 4.588993 2.160332 38 H 6.862294 5.069990 4.650051 2.672326 3.405782 39 H 6.185076 5.878850 4.636389 2.673429 3.405573 40 H 3.774796 4.025599 2.684693 4.598869 2.150006 41 H 4.927422 7.185819 6.345012 9.879735 6.994638 42 H 7.640289 10.040516 9.641591 14.004925 10.652594 43 H 6.486260 8.714650 8.629118 13.629441 9.850483 44 H 3.346442 5.072542 4.942848 9.818261 6.063568 45 H 2.568043 3.920100 3.501865 8.053057 4.426055 46 H 2.756474 4.792948 4.176440 8.557133 5.071369 47 H 2.695913 4.495573 4.397020 9.427589 5.582282 48 H 3.437556 5.712123 5.400457 10.232164 6.522788 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040655 9.090387 9.055535 7.963832 6.747987 27 C 8.745414 9.665210 9.434401 8.229436 7.135667 28 C 10.127253 11.051328 10.803435 9.580450 8.506762 29 C 10.857439 11.880540 11.761690 10.597282 9.443587 30 C 10.304833 11.425004 11.467217 10.398926 9.160047 31 C 8.941161 10.082216 10.179492 9.159737 7.891870 32 H 8.018154 8.471311 8.183272 7.399693 6.885460 33 H 9.083780 10.056213 10.119602 9.224181 8.159493 34 H 5.164915 6.049810 5.881162 4.765432 3.585574 35 H 6.797240 8.069111 8.395338 7.546507 6.170292 36 H 2.925410 4.245394 5.260438 5.277693 4.281528 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335581 9.140764 8.776178 7.516128 6.523512 42 H 11.936934 12.950545 12.805821 11.622180 10.488537 43 H 11.010300 12.182496 12.310680 11.291783 10.020965 44 H 7.008352 8.169292 8.490669 7.734522 6.499921 45 H 5.359783 6.452258 6.740492 6.028841 4.845818 46 H 6.428513 7.414018 7.283347 6.127339 4.895858 47 H 6.782560 7.935630 8.076630 7.110024 5.797896 48 H 7.827468 8.928363 8.918370 7.807333 6.525313 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544919 5.476050 6.264531 7.038974 7.092972 33 H 3.034784 3.512275 3.880232 3.869217 3.431276 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741188 4.020838 4.968490 5.019564 4.063749 36 H 7.287575 8.329530 9.607628 10.007324 9.163337 37 H 8.326128 9.169433 10.532913 11.146695 10.470448 38 H 10.063575 10.683289 12.069458 12.867089 12.364939 39 H 8.202677 8.286490 9.589959 10.701455 10.643112 40 H 5.939772 6.211883 7.563674 8.552690 8.362248 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983141 4.909241 4.960304 4.027791 45 H 3.456950 4.471120 5.687877 6.111810 5.415213 46 H 3.349259 3.698028 4.806170 5.522581 5.295073 47 H 4.008990 4.733372 5.660658 5.994456 5.439581 48 H 2.668669 3.179025 3.942064 4.286190 3.917012 31 32 33 34 35 31 C 0.000000 32 H 6.393491 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928642 4.897655 0.000000 35 H 2.794232 7.125443 4.732074 3.525411 0.000000 36 H 7.802118 8.839813 8.525038 5.301009 5.200432 37 H 9.088672 8.481752 9.249821 5.693100 6.803298 38 H 11.008803 9.237564 10.896789 7.073205 8.938352 39 H 9.476045 7.437520 9.508695 5.044905 8.090175 40 H 7.150013 6.496036 7.571603 2.796087 5.628833 41 H 3.371672 5.128931 4.093388 3.183356 4.515375 42 H 3.388311 7.799595 4.631031 6.936516 6.026694 43 H 2.134222 7.888163 3.953954 6.557564 4.531528 44 H 2.794352 5.163904 2.704172 3.625321 2.586086 45 H 4.097224 4.597396 3.802843 2.518767 3.093429 46 H 4.291482 7.307725 6.166824 2.638684 3.062680 47 H 4.444625 8.538639 6.761850 3.911799 2.516198 48 H 3.115913 7.775857 5.644761 3.736502 2.484347 36 37 38 39 40 36 H 0.000000 37 H 2.307161 0.000000 38 H 4.710535 2.465335 0.000000 39 H 6.291971 4.959198 4.300407 0.000000 40 H 4.750659 4.297057 4.959205 2.480372 0.000000 41 H 8.262568 8.872429 10.181857 7.468389 5.552236 42 H 11.069556 12.229806 13.941336 11.687591 9.578392 43 H 9.649582 11.089943 13.089032 11.590432 9.267699 44 H 5.959294 7.005721 8.971349 8.263977 6.072728 45 H 4.826614 5.467011 7.273251 6.602149 4.538002 46 H 5.805930 6.864272 8.441807 6.355360 4.010002 47 H 5.389059 6.971792 8.869932 7.526398 5.130869 48 H 6.710908 8.106930 9.920503 8.073278 5.681878 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476716 5.957379 4.500019 0.000000 45 H 4.551783 7.167043 6.063526 1.778651 0.000000 46 H 3.526540 6.486311 6.131805 4.755641 4.373532 47 H 4.898574 6.915760 6.024331 4.920837 4.846716 48 H 3.518202 5.189460 4.628754 4.444705 4.750106 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461493338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000055 0.000001 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000063 -0.000003721 -0.000001775 2 9 -0.000001020 -0.000001601 -0.000000472 3 9 0.000001564 0.000003801 0.000001296 4 8 0.000000629 0.000001119 0.000000164 5 7 -0.000002033 0.000001057 0.000001068 6 7 -0.000002562 0.000001444 0.000001881 7 7 -0.000004050 0.000002781 0.000002282 8 7 0.000000698 -0.000001029 -0.000000686 9 7 0.000001211 0.000001250 0.000000260 10 6 -0.000003358 0.000002646 0.000002341 11 6 -0.000002770 0.000001874 0.000001484 12 6 -0.000002022 -0.000000176 0.000000522 13 6 0.000000254 -0.000000267 -0.000000102 14 6 0.000000526 -0.000001442 -0.000000828 15 6 0.000002229 -0.000000976 -0.000001348 16 6 0.000000362 -0.000001875 -0.000001278 17 6 0.000000148 -0.000003447 -0.000001752 18 6 0.000000372 -0.000001999 -0.000000578 19 6 0.000001196 0.000000647 0.000000126 20 6 0.000000588 -0.000001236 -0.000000885 21 6 -0.000000042 -0.000001922 -0.000000867 22 6 -0.000000194 -0.000001123 -0.000000576 23 6 0.000000898 0.000000057 -0.000000387 24 6 0.000001524 0.000000721 -0.000000375 25 6 0.000001293 0.000000089 -0.000000345 26 6 0.000000074 0.000000658 0.000000245 27 6 0.000000755 0.000001962 0.000000761 28 6 0.000001148 0.000002375 0.000000801 29 6 0.000000302 0.000001721 0.000000651 30 6 -0.000000349 0.000000297 0.000000348 31 6 -0.000000355 -0.000000165 0.000000005 32 1 -0.000003460 0.000003588 0.000002833 33 1 -0.000002995 0.000000997 0.000001623 34 1 0.000000693 0.000000756 0.000000251 35 1 0.000000352 -0.000001982 -0.000000955 36 1 -0.000000169 -0.000004180 -0.000001936 37 1 -0.000000595 -0.000002994 -0.000001173 38 1 -0.000000347 -0.000001803 -0.000000691 39 1 0.000002094 0.000001753 0.000000152 40 1 0.000001832 0.000000579 -0.000000271 41 1 0.000001252 0.000002612 0.000000845 42 1 0.000000510 0.000002095 0.000000788 43 1 -0.000000694 -0.000000408 0.000000021 44 1 -0.000002213 -0.000001108 0.000000254 45 1 -0.000001825 -0.000000716 0.000000260 46 1 0.000002927 -0.000000162 -0.000001001 47 1 0.000002992 -0.000001900 -0.000001841 48 1 0.000002565 -0.000000647 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004180 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000095 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 73 77 96 103 105 108 110 112 160 DE= 2.64D-11 DEPred=-1.70D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00223 0.00328 0.00429 0.00443 Eigenvalues --- 0.00717 0.00898 0.00985 0.01422 0.01579 Eigenvalues --- 0.01679 0.01818 0.01888 0.02044 0.02106 Eigenvalues --- 0.02150 0.02154 0.02185 0.02197 0.02204 Eigenvalues --- 0.02211 0.02218 0.02232 0.02235 0.02258 Eigenvalues --- 0.02264 0.02279 0.02301 0.02377 0.02419 Eigenvalues --- 0.02514 0.02823 0.03479 0.04315 0.04545 Eigenvalues --- 0.04686 0.05152 0.05160 0.05438 0.05554 Eigenvalues --- 0.05669 0.05847 0.06536 0.06857 0.07068 Eigenvalues --- 0.07579 0.08526 0.08884 0.09561 0.12404 Eigenvalues --- 0.14572 0.15233 0.15668 0.15737 0.15918 Eigenvalues --- 0.15954 0.15972 0.15994 0.15997 0.16005 Eigenvalues --- 0.16010 0.16024 0.16152 0.17223 0.17685 Eigenvalues --- 0.18906 0.19645 0.20589 0.22001 0.22150 Eigenvalues --- 0.22769 0.22857 0.23087 0.23915 0.24278 Eigenvalues --- 0.24340 0.24548 0.24605 0.24903 0.25002 Eigenvalues --- 0.25279 0.25670 0.25948 0.26453 0.28278 Eigenvalues --- 0.28825 0.29394 0.30024 0.30448 0.32034 Eigenvalues --- 0.33287 0.33894 0.34272 0.34488 0.34570 Eigenvalues --- 0.34639 0.34891 0.35115 0.35194 0.35432 Eigenvalues --- 0.35479 0.35504 0.35535 0.35576 0.35678 Eigenvalues --- 0.35866 0.35967 0.36190 0.36346 0.36736 Eigenvalues --- 0.38978 0.39230 0.40812 0.42555 0.42895 Eigenvalues --- 0.43413 0.43915 0.45187 0.45842 0.46222 Eigenvalues --- 0.46663 0.47011 0.47170 0.47605 0.48025 Eigenvalues --- 0.48394 0.49346 0.49840 0.51392 0.53372 Eigenvalues --- 0.53690 0.54332 0.55903 0.60284 0.62077 Eigenvalues --- 0.64694 0.71158 1.29635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.29944777D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60171260D-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 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 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1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 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0.00000 0.02513 D103 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00147 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.643970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.941677 6.658596 2 9 0 -2.021695 10.798220 2.891781 3 9 0 2.340160 9.548753 -0.065740 4 8 0 1.107779 8.410808 4.429561 5 7 0 1.137123 11.162255 5.060787 6 7 0 2.176248 10.890419 5.875292 7 7 0 2.718751 12.534286 4.423071 8 7 0 -0.480996 7.355511 6.489420 9 7 0 3.709331 4.232329 12.048010 10 6 0 3.097576 11.737419 5.457421 11 6 0 1.479982 12.138117 4.199636 12 6 0 -0.086317 10.389865 5.134537 13 6 0 -0.045580 9.171307 4.177169 14 6 0 -1.328654 8.303234 4.362003 15 6 0 -1.298324 7.074213 3.443595 16 6 0 -1.460456 7.856827 5.794844 17 6 0 -2.194791 7.253664 8.031964 18 6 0 -0.875202 7.013573 7.768236 19 6 0 2.936695 4.705270 11.327127 20 6 0 0.108123 6.427772 8.697542 21 6 0 -0.141862 6.379979 10.075015 22 6 0 0.780145 5.813323 10.940731 23 6 0 1.975531 5.291975 10.432131 24 6 0 2.241569 5.342703 9.059766 25 6 0 1.310152 5.908432 8.201737 26 6 0 0.055297 9.666599 2.739413 27 6 0 1.169649 9.361768 1.958932 28 6 0 1.256987 9.855260 0.666162 29 6 0 0.273917 10.652382 0.102189 30 6 0 -0.842607 10.962897 0.872027 31 6 0 -0.929580 10.468177 2.162358 32 1 0 4.074026 11.786698 5.917627 33 1 0 0.802429 12.521194 3.448702 34 1 0 0.991274 7.991004 5.300423 35 1 0 -2.195759 8.921224 4.114655 36 1 0 -2.751485 7.047848 8.934004 37 1 0 -1.055116 6.803943 10.478667 38 1 0 0.585986 5.779359 12.006705 39 1 0 3.170527 4.938119 8.674142 40 1 0 1.505541 5.945703 7.136338 41 1 0 1.963375 8.748346 2.365254 42 1 0 0.385682 11.017527 -0.911557 43 1 0 -1.644741 11.582282 0.488375 44 1 0 -0.932471 11.037360 4.898129 45 1 0 -0.174724 10.048374 6.167508 46 1 0 -0.407992 6.477762 3.652721 47 1 0 -2.184021 6.456663 3.607625 48 1 0 -1.277970 7.380593 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820222 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664642 4.225886 4.798063 0.000000 5 N 5.452987 3.849057 5.507447 2.823078 0.000000 6 N 5.976553 5.150977 6.092848 3.062717 1.347996 7 N 7.640056 5.275472 5.404272 4.427002 2.188766 8 N 2.555762 5.212389 7.465879 2.807290 4.376140 9 N 9.344696 12.640891 13.299697 9.070200 10.171598 10 C 7.251173 5.802718 5.989094 4.010253 2.081227 11 C 6.587529 3.970837 5.063412 3.752896 1.345897 12 C 4.073198 2.990385 5.799840 2.416511 1.448734 13 C 4.022445 2.864279 4.882264 1.404386 2.478596 14 C 2.841783 2.977720 5.883572 2.439743 3.839578 15 C 3.722827 3.833535 5.628263 2.923687 5.025813 16 C 1.735085 4.170678 7.187054 2.960866 4.267565 17 C 1.717396 6.246224 9.560650 5.022276 5.933517 18 C 2.539891 6.278360 8.839506 4.126891 5.347082 19 C 8.189897 11.526697 12.394055 8.040669 9.175954 20 C 3.985000 7.572569 9.566484 4.811175 6.058065 21 C 4.697757 8.640224 10.910383 6.128378 7.046165 22 C 6.072623 9.873455 11.727297 7.017807 7.956899 23 C 6.756354 10.156448 11.333949 6.819895 8.000903 24 C 6.293369 9.272655 10.048653 5.668999 7.146944 25 C 4.977359 7.950274 9.091976 4.531242 6.123574 26 C 5.238768 2.370164 3.619858 2.354003 2.965824 27 C 6.417260 3.621917 2.346136 2.648048 3.586686 28 C 7.574845 4.073367 1.342717 4.033842 4.586430 29 C 7.798153 3.615651 2.348522 4.944303 5.058932 30 C 6.863503 2.344520 3.606829 4.793038 4.637326 31 C 5.543792 1.354143 4.062138 3.677473 3.626830 32 H 8.053021 6.876819 6.619318 4.733877 3.122419 33 H 6.741875 3.354770 4.852970 4.236814 2.134843 34 H 4.181188 4.770744 5.748197 0.973760 3.183634 35 H 2.831891 2.246961 6.200327 3.357537 4.126196 36 H 2.453792 7.148870 10.638363 6.086180 6.859404 37 H 4.418927 8.628404 11.412554 6.622070 7.290693 38 H 6.772908 10.727106 12.768296 8.038028 8.804833 39 H 7.120560 9.733224 9.916299 5.859263 7.478698 40 H 4.917200 7.348780 8.096201 3.682607 5.626371 41 H 6.584178 4.512205 2.586958 2.259942 3.711543 42 H 8.830678 4.506544 2.587024 5.986982 6.021172 43 H 7.284442 2.556014 4.507962 5.759129 5.368626 44 H 4.099393 2.295436 6.129115 3.358713 2.079730 45 H 3.528896 3.834574 6.740003 2.710517 2.046094 46 H 4.207820 4.674337 5.550701 2.576375 5.129767 47 H 3.481422 4.403169 6.597184 3.915381 5.940056 48 H 4.618350 3.532671 4.883508 3.300188 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464714 6.428677 0.000000 9 N 9.207766 11.315628 7.629616 0.000000 10 C 1.319421 1.359553 5.750854 10.006823 0.000000 11 C 2.202126 1.319630 5.653482 11.360830 2.087868 12 C 2.432791 3.601823 3.346458 10.005913 3.472367 13 C 3.282604 4.360231 2.972071 10.022126 4.254810 14 C 4.611714 5.855512 2.478428 10.051282 5.708335 15 C 5.705193 6.848990 3.166102 10.353206 6.717509 16 C 4.736536 6.420760 1.301190 8.886269 5.995708 17 C 6.081381 8.065480 2.308010 7.753435 7.398749 18 C 5.284365 7.388159 1.381191 6.860738 6.590717 19 C 8.279907 10.440641 6.489053 1.157718 9.161357 20 C 5.670754 7.897847 2.466489 5.386493 6.901273 21 C 6.584479 8.831934 3.731376 4.830817 7.779351 22 C 7.306482 9.560828 4.876781 3.507953 8.398339 23 C 7.221332 9.439929 5.083078 2.596146 8.218910 24 C 6.397053 8.570036 4.250934 3.509538 7.389319 25 C 5.566207 7.756572 2.869544 4.833135 6.686049 26 C 3.978682 4.260554 4.437487 11.381267 4.575077 27 C 4.322949 4.305411 5.222549 11.599596 4.647585 28 C 5.389957 4.840279 6.571124 12.929726 5.466851 29 C 6.083111 5.309312 7.227445 13.990061 6.150517 30 C 5.843920 5.269008 6.685739 13.817500 6.095142 31 C 4.859046 4.763396 5.349147 12.575031 5.355968 32 H 2.099207 2.151594 6.380485 9.735661 1.080589 33 H 3.230348 2.149850 6.130043 12.292415 3.149119 34 H 3.184532 4.939163 1.996283 8.188126 4.300789 35 H 5.108035 6.107516 3.321351 10.945042 6.144377 36 H 6.957271 8.965099 3.350487 7.704954 8.263790 37 H 6.952126 9.151456 4.067915 5.637019 8.172940 38 H 8.139170 10.377342 5.836364 3.485727 9.203243 39 H 6.652219 8.716505 4.893916 3.488759 7.522174 40 H 5.146872 7.227940 2.520395 5.649502 6.236771 41 H 4.117543 4.374762 4.992362 10.825828 4.447749 42 H 7.020229 6.016812 8.302768 15.001198 6.959633 43 H 6.640595 5.952159 7.431853 14.707585 6.870593 44 H 3.261989 3.974656 4.036341 10.907593 4.128458 45 H 2.514259 4.194641 2.729275 9.137427 3.750339 46 H 5.575810 6.859405 2.970292 9.616402 6.573427 47 H 6.619097 7.851090 3.465972 10.531826 7.694374 48 H 6.029979 6.829793 4.171016 11.311896 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825264 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956441 2.519247 1.506547 2.483373 17 C 7.214469 4.761985 4.812059 3.914129 4.678566 18 C 6.674035 4.354085 4.270814 3.670322 4.345713 19 C 10.400498 8.933162 8.942112 8.924769 9.257287 20 C 7.397377 5.332071 5.290027 4.937467 5.477220 21 C 8.384903 6.363221 6.525747 6.143768 6.767207 22 C 9.270121 7.443613 7.596293 7.343457 7.881429 23 C 9.271420 7.635719 7.632737 7.538685 7.920489 24 C 8.389191 6.804433 6.612792 6.601531 6.860783 25 C 7.406391 5.607234 5.355513 5.238505 5.550055 26 C 3.204743 2.505951 1.524018 2.531182 3.008094 27 C 3.581225 3.566357 2.536461 3.624468 3.678047 28 C 4.212672 4.696451 3.806789 4.770070 4.688067 29 C 4.522286 5.052051 4.347542 5.121791 5.142006 30 C 4.224753 4.366845 3.843047 4.414746 4.684283 31 C 3.570040 3.090481 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180793 6.613882 7.562439 33 H 1.081539 2.859104 3.531504 4.813192 5.838046 34 H 4.318461 2.635005 1.931290 2.521941 3.087163 35 H 4.885355 2.765287 2.165576 1.093144 2.160361 36 H 8.138205 5.719103 5.870134 4.950114 5.679521 37 H 8.620113 6.508235 6.806795 6.303671 7.044461 38 H 10.108578 8.302737 8.556040 8.275098 8.863076 39 H 8.644022 7.270307 6.963189 7.082455 7.203621 40 H 6.853528 5.127551 4.644048 4.613842 4.771954 41 H 3.884478 3.816379 2.738217 3.875898 3.821547 42 H 5.345794 6.096885 5.430437 6.173878 6.111706 43 H 4.883267 5.043547 4.687997 5.084984 5.401483 44 H 2.742168 1.091383 2.188266 2.814221 4.237458 45 H 3.313245 1.091540 2.178847 2.763498 4.186623 46 H 5.991926 4.195689 2.767955 2.164035 1.091870 47 H 6.786332 4.711889 3.502371 2.170383 1.092123 48 H 5.787560 4.240167 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228776 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774321 2.455155 2.420962 23 C 6.315767 5.196212 4.264612 1.438428 2.790349 24 C 5.539452 4.938566 3.764853 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723077 1.400146 26 C 3.861145 6.236686 5.761374 10.327927 6.781747 27 C 4.888407 7.255707 6.591164 10.609831 7.425903 28 C 6.138535 8.540382 7.941087 11.958261 8.807419 29 C 6.574914 8.973691 8.563275 12.979128 9.578878 30 C 5.853506 8.176278 7.947070 12.757357 9.094500 31 C 4.505100 6.810736 6.585067 11.495746 7.753085 32 H 6.788921 8.019780 7.120556 8.983476 7.223184 33 H 5.690461 7.598453 7.197688 11.301033 8.072309 34 H 2.504683 4.260986 3.244874 7.134556 3.842404 35 H 2.120529 4.257472 4.328008 9.804902 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736323 2.724472 4.588994 2.160332 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405574 40 H 3.774803 4.025589 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345011 9.879726 6.994633 42 H 7.640292 10.040522 9.641591 14.004916 10.652590 43 H 6.486261 8.714656 8.629117 13.629431 9.850479 44 H 3.346440 5.072547 4.942839 9.818240 6.063553 45 H 2.568047 3.920111 3.501859 8.053035 4.426041 46 H 2.756482 4.792958 4.176462 8.557170 5.071400 47 H 2.695910 4.495565 4.397026 9.427610 5.582295 48 H 3.437557 5.712121 5.400468 10.232193 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407780 1.387011 0.000000 26 C 8.040634 9.090367 9.055526 7.963839 6.747997 27 C 8.745395 9.665190 9.434393 8.229443 7.135677 28 C 10.127234 11.051308 10.803427 9.580457 8.506772 29 C 10.857419 11.880520 11.761682 10.597289 9.443597 30 C 10.304813 11.424984 11.467208 10.398932 9.160057 31 C 8.941141 10.082195 10.179484 9.159744 7.891880 32 H 8.018116 8.471271 8.183266 7.399730 6.885504 33 H 9.083734 10.056169 10.119588 9.224202 8.159519 34 H 5.164894 6.049790 5.881153 4.765438 3.585585 35 H 6.797228 8.069100 8.395333 7.546510 6.170297 36 H 2.925421 4.245400 5.260433 5.277681 4.281515 37 H 1.084764 2.136121 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335562 9.140744 8.776170 7.516135 6.523523 42 H 11.936914 12.950525 12.805813 11.622187 10.488548 43 H 11.010280 12.182476 12.310671 11.291789 10.020974 44 H 7.008310 8.169251 8.490649 7.734525 6.499930 45 H 5.359740 6.452217 6.740471 6.028845 4.845830 46 H 6.428549 7.414057 7.283383 6.127370 4.895886 47 H 6.782583 7.935655 8.076649 7.110034 5.797902 48 H 7.827487 8.928386 8.918396 7.807360 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544912 5.476034 6.264507 7.038950 7.092955 33 H 3.034799 3.512298 3.880252 3.869229 3.431280 34 H 3.200382 3.616126 5.002242 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019571 4.063753 36 H 7.287581 8.329535 9.607634 10.007331 9.163345 37 H 8.326095 9.169402 10.532882 11.146663 10.470415 38 H 10.063546 10.683260 12.069429 12.867060 12.364910 39 H 8.202694 8.286509 9.589977 10.701473 10.643129 40 H 5.939800 6.211912 7.563702 8.552717 8.362274 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349247 3.698022 4.806161 5.522566 5.295054 47 H 4.008993 4.733384 5.660672 5.994464 5.439580 48 H 2.668674 3.179047 3.942082 4.286193 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978155 4.163943 0.000000 34 H 4.435483 4.928650 4.897668 0.000000 35 H 2.794233 7.125437 4.732062 3.525413 0.000000 36 H 7.802126 8.839843 8.525043 5.301009 5.200432 37 H 9.088639 8.481687 9.249748 5.693069 6.803278 38 H 11.008774 9.237500 10.896724 7.073178 8.938337 39 H 9.476062 7.437588 9.508740 5.044922 8.090184 40 H 7.150039 6.496121 7.571664 2.796124 5.628846 41 H 3.371672 5.128916 4.093413 3.183357 4.515383 42 H 3.388311 7.799568 4.631042 6.936518 6.026702 43 H 2.134222 7.888146 3.953951 6.557564 4.531529 44 H 2.794354 5.163903 2.704160 3.625316 2.586070 45 H 4.097226 4.597399 3.802837 2.518762 3.093422 46 H 4.291463 7.307741 6.166832 2.638706 3.062679 47 H 4.444622 8.538649 6.761854 3.911811 2.516203 48 H 3.115899 7.775873 5.644770 3.736528 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291956 4.959200 4.300409 0.000000 40 H 4.750641 4.297057 4.959207 2.480372 0.000000 41 H 8.262570 8.872398 10.181830 7.468408 5.552266 42 H 11.069564 12.229775 13.941306 11.687609 9.578418 43 H 9.649592 11.089910 13.089002 11.590448 9.267723 44 H 5.959304 7.005660 8.971295 8.263995 6.072763 45 H 4.826630 5.466948 7.273197 6.602169 4.538043 46 H 5.805937 6.864306 8.441848 6.355388 4.010022 47 H 5.389047 6.971818 8.869962 7.526404 5.130863 48 H 6.710904 8.106944 9.920526 8.073308 5.681901 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500022 0.000000 45 H 4.551777 7.167041 6.063528 1.778650 0.000000 46 H 3.526543 6.486295 6.131783 4.755634 4.373539 47 H 4.898590 6.915769 6.024327 4.920829 4.846717 48 H 3.518234 5.189463 4.628735 4.444696 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459179533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000073 -0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3175 2669. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000003556 -0.000001771 2 9 -0.000001080 -0.000001477 -0.000000385 3 9 0.000001617 0.000003753 0.000001234 4 8 0.000000596 0.000001187 0.000000185 5 7 -0.000002472 0.000000875 0.000001317 6 7 -0.000002750 0.000001872 0.000001554 7 7 -0.000003034 0.000002644 0.000002228 8 7 0.000000285 -0.000001130 -0.000000801 9 7 0.000001025 0.000001365 0.000000105 10 6 -0.000003366 0.000002865 0.000002396 11 6 -0.000003166 0.000001368 0.000002012 12 6 -0.000001636 -0.000000488 0.000000320 13 6 -0.000000225 0.000000339 -0.000000038 14 6 0.000000707 -0.000001444 -0.000000906 15 6 0.000002500 -0.000000948 -0.000001178 16 6 0.000000945 -0.000002051 -0.000000857 17 6 -0.000000002 -0.000003336 -0.000001568 18 6 0.000000617 -0.000001935 -0.000001332 19 6 0.000001419 0.000000481 0.000000293 20 6 0.000000639 -0.000001296 -0.000000721 21 6 -0.000000020 -0.000002046 -0.000001010 22 6 0.000000194 -0.000001402 -0.000000729 23 6 0.000000680 0.000000178 -0.000000346 24 6 0.000001521 0.000000795 0.000000025 25 6 0.000001204 0.000000250 -0.000000401 26 6 0.000000222 0.000000403 0.000000343 27 6 0.000000843 0.000001994 0.000000608 28 6 0.000000747 0.000002515 0.000001066 29 6 0.000000538 0.000001573 0.000000582 30 6 -0.000000245 0.000000307 0.000000132 31 6 -0.000000435 -0.000000218 0.000000178 32 1 -0.000003488 0.000003622 0.000002764 33 1 -0.000003068 0.000001149 0.000001392 34 1 0.000000655 0.000000664 0.000000199 35 1 0.000000189 -0.000002113 -0.000001065 36 1 -0.000000184 -0.000004179 -0.000001914 37 1 -0.000000701 -0.000003048 -0.000001227 38 1 -0.000000336 -0.000001925 -0.000000772 39 1 0.000002092 0.000001867 0.000000235 40 1 0.000001785 0.000000709 -0.000000244 41 1 0.000001251 0.000002630 0.000000834 42 1 0.000000490 0.000002080 0.000000850 43 1 -0.000000730 -0.000000386 0.000000035 44 1 -0.000002291 -0.000001044 0.000000184 45 1 -0.000001756 -0.000000701 0.000000182 46 1 0.000002847 -0.000000159 -0.000001023 47 1 0.000002885 -0.000001971 -0.000001867 48 1 0.000002601 -0.000000630 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004179 RMS 0.000001588 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 0.000000119 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 65 73 76 77 96 105 108 110 112 161 DE= -2.09D-11 DEPred=-3.64D-11 R= 5.74D-01 Trust test= 5.74D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00143 0.00167 0.00303 0.00419 0.00529 Eigenvalues --- 0.00692 0.00863 0.00948 0.01386 0.01562 Eigenvalues --- 0.01693 0.01822 0.01884 0.02042 0.02106 Eigenvalues --- 0.02150 0.02154 0.02181 0.02194 0.02203 Eigenvalues --- 0.02209 0.02214 0.02232 0.02234 0.02254 Eigenvalues --- 0.02262 0.02276 0.02295 0.02387 0.02412 Eigenvalues --- 0.02511 0.02835 0.03436 0.04357 0.04530 Eigenvalues --- 0.04873 0.05106 0.05196 0.05443 0.05560 Eigenvalues --- 0.05669 0.05834 0.06571 0.06818 0.07115 Eigenvalues --- 0.07530 0.08253 0.08721 0.09573 0.12367 Eigenvalues --- 0.14380 0.15188 0.15638 0.15765 0.15909 Eigenvalues --- 0.15944 0.15972 0.15991 0.16002 0.16007 Eigenvalues --- 0.16011 0.16024 0.16137 0.17018 0.17576 Eigenvalues --- 0.18878 0.19514 0.20188 0.21973 0.22077 Eigenvalues --- 0.22516 0.22853 0.23104 0.23656 0.24266 Eigenvalues --- 0.24336 0.24522 0.24607 0.24904 0.25009 Eigenvalues --- 0.25232 0.25651 0.25983 0.26673 0.27896 Eigenvalues --- 0.28849 0.29225 0.30019 0.30421 0.31960 Eigenvalues --- 0.32472 0.33536 0.34191 0.34514 0.34558 Eigenvalues --- 0.34639 0.34840 0.35058 0.35189 0.35428 Eigenvalues --- 0.35494 0.35505 0.35556 0.35580 0.35684 Eigenvalues --- 0.35895 0.35955 0.35973 0.36230 0.36656 Eigenvalues --- 0.38364 0.39576 0.40159 0.42568 0.42997 Eigenvalues --- 0.43314 0.44090 0.45106 0.45842 0.46165 Eigenvalues --- 0.46441 0.46971 0.47121 0.47635 0.48015 Eigenvalues --- 0.48285 0.48870 0.49867 0.51562 0.53235 Eigenvalues --- 0.53533 0.54113 0.55847 0.60637 0.63947 Eigenvalues --- 0.64759 0.73954 1.30117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.15119766D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44694 0.55306 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 3.27884 0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 -0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 0.00000 2.08685 A55 2.10355 0.00000 -0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 -0.00000 0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 -0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 -0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 -0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 -0.00000 0.00000 0.00000 2.08019 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 -0.00000 0.00000 -0.00000 0.00000 2.05504 A83 2.14899 -0.00000 -0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 -0.00000 0.00000 -0.00000 3.14268 D1 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 D2 3.12135 -0.00000 -0.00000 -0.00000 -0.00000 3.12135 D3 0.00730 0.00000 -0.00000 -0.00000 -0.00000 0.00730 D4 -3.11141 0.00000 -0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 0.00000 0.00001 -0.00001 -0.00000 1.21176 D6 -0.90989 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0.00000 0.00000 3.13985 D97 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 0.00000 0.00000 -0.00000 0.00000 3.13820 D100 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 0.00000 0.00000 -3.10955 D102 0.02513 -0.00000 -0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 -0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 -0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.691866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.941683 6.658602 2 9 0 -2.021698 10.798223 2.891777 3 9 0 2.340154 9.548742 -0.065743 4 8 0 1.107777 8.410814 4.429561 5 7 0 1.137128 11.162257 5.060784 6 7 0 2.176243 10.890425 5.875303 7 7 0 2.718774 12.534264 4.423060 8 7 0 -0.480996 7.355520 6.489425 9 7 0 3.709332 4.232321 12.048008 10 6 0 3.097581 11.737412 5.457427 11 6 0 1.480003 12.138103 4.199621 12 6 0 -0.086317 10.389874 5.134532 13 6 0 -0.045583 9.171313 4.177168 14 6 0 -1.328657 8.303241 4.362008 15 6 0 -1.298332 7.074219 3.443603 16 6 0 -1.460456 7.856836 5.794850 17 6 0 -2.194791 7.253668 8.031968 18 6 0 -0.875201 7.013578 7.768240 19 6 0 2.936697 4.705264 11.327126 20 6 0 0.108124 6.427776 8.697545 21 6 0 -0.141879 6.379938 10.075013 22 6 0 0.780128 5.813279 10.940728 23 6 0 1.975533 5.291973 10.432131 24 6 0 2.241589 5.342745 9.059772 25 6 0 1.310172 5.908476 8.201745 26 6 0 0.055292 9.666599 2.739411 27 6 0 1.169644 9.361765 1.958930 28 6 0 1.256982 9.855252 0.666158 29 6 0 0.273912 10.652372 0.102183 30 6 0 -0.842611 10.962892 0.872021 31 6 0 -0.929584 10.468177 2.162354 32 1 0 4.074028 11.786689 5.917641 33 1 0 0.802461 12.521174 3.448674 34 1 0 0.991274 7.991014 5.300425 35 1 0 -2.195762 8.921232 4.114662 36 1 0 -2.751485 7.047852 8.934008 37 1 0 -1.055149 6.803868 10.478664 38 1 0 0.585953 5.779282 12.006697 39 1 0 3.170562 4.938193 8.674150 40 1 0 1.505576 5.945780 7.136349 41 1 0 1.963370 8.748344 2.365254 42 1 0 0.385676 11.017514 -0.911564 43 1 0 -1.644745 11.582276 0.488367 44 1 0 -0.932468 11.037373 4.898120 45 1 0 -0.174727 10.048388 6.167504 46 1 0 -0.408000 6.477765 3.652728 47 1 0 -2.184029 6.456671 3.607635 48 1 0 -1.277979 7.380596 2.395336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664642 4.225886 4.798061 0.000000 5 N 5.452991 3.849064 5.507448 2.823073 0.000000 6 N 5.976549 5.150984 6.092865 3.062721 1.347996 7 N 7.640062 5.275485 5.404262 4.426985 2.188767 8 N 2.555761 5.212393 7.465878 2.807292 4.376138 9 N 9.344698 12.640900 13.299696 9.070205 10.171605 10 C 7.251170 5.802729 5.989105 4.010248 2.081227 11 C 6.587538 3.970849 5.063396 3.752880 1.345897 12 C 4.073204 2.990385 5.799838 2.416510 1.448734 13 C 4.022446 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439743 3.839577 15 C 3.722822 3.833533 5.628264 2.923689 5.025813 16 C 1.735085 4.170681 7.187053 2.960866 4.267564 17 C 1.717396 6.246231 9.560649 5.022278 5.933522 18 C 2.539891 6.278367 8.839506 4.126894 5.347086 19 C 8.189899 11.526705 12.394055 8.040675 9.175960 20 C 3.985000 7.572576 9.566484 4.811179 6.058069 21 C 4.697756 8.640245 10.910396 6.128395 7.046199 22 C 6.072624 9.873475 11.727308 7.017822 7.956931 23 C 6.756356 10.156456 11.333949 6.819899 8.000908 24 C 6.293371 9.272649 10.048639 5.668989 7.146920 25 C 4.977362 7.950267 9.091960 4.531228 6.123544 26 C 5.238770 2.370164 3.619858 2.354002 2.965828 27 C 6.417261 3.621917 2.346136 2.648046 3.586687 28 C 7.574846 4.073366 1.342717 4.033839 4.586432 29 C 7.798155 3.615651 2.348522 4.944301 5.058937 30 C 6.863507 2.344520 3.606829 4.793037 4.637332 31 C 5.543796 1.354142 4.062138 3.677472 3.626836 32 H 8.053015 6.876830 6.619336 4.733874 3.122419 33 H 6.741891 3.354783 4.852935 4.236793 2.134843 34 H 4.181190 4.770745 5.748195 0.973760 3.183627 35 H 2.831890 2.246963 6.200330 3.357538 4.126197 36 H 2.453791 7.148876 10.638362 6.086182 6.859410 37 H 4.418926 8.628438 11.412577 6.622097 7.290751 38 H 6.772907 10.727133 12.768315 8.038051 8.804881 39 H 7.120563 9.733210 9.916273 5.859242 7.478653 40 H 4.917205 7.348759 8.096170 3.682572 5.626309 41 H 6.584178 4.512205 2.586957 2.259940 3.711541 42 H 8.830681 4.506544 2.587024 5.986980 6.021177 43 H 7.284447 2.556015 4.507962 5.759128 5.368634 44 H 4.099406 2.295436 6.129111 3.358713 2.079731 45 H 3.528900 3.834572 6.740003 2.710518 2.046093 46 H 4.207815 4.674336 5.550700 2.576378 5.129766 47 H 3.481416 4.403167 6.597184 3.915383 5.940056 48 H 4.618346 3.532668 4.883508 3.300189 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464708 6.428669 0.000000 9 N 9.207768 11.315622 7.629618 0.000000 10 C 1.319421 1.359553 5.750845 10.006817 0.000000 11 C 2.202126 1.319630 5.653478 11.360830 2.087867 12 C 2.432790 3.601824 3.346462 10.005926 3.472366 13 C 3.282608 4.360226 2.972074 10.022133 4.254810 14 C 4.611714 5.855509 2.478428 10.051284 5.708332 15 C 5.705196 6.848983 3.166102 10.353206 6.717508 16 C 4.736530 6.420756 1.301190 8.886271 5.995701 17 C 6.081377 8.065484 2.308009 7.753437 7.398745 18 C 5.284360 7.388157 1.381192 6.860739 6.590711 19 C 8.279908 10.440635 6.489055 1.157718 9.161351 20 C 5.670750 7.897843 2.466489 5.386494 6.901265 21 C 6.584508 8.831967 3.731380 4.830817 7.779378 22 C 7.306509 9.560856 4.876785 3.507953 8.398364 23 C 7.221332 9.439922 5.083080 2.596146 8.218903 24 C 6.397020 8.569991 4.250932 3.509539 7.389275 25 C 5.566168 7.756525 2.869540 4.833136 6.686001 26 C 3.978693 4.260553 4.437488 11.381273 4.575085 27 C 4.322964 4.305403 5.222549 11.599599 4.647593 28 C 5.389973 4.840274 6.571124 12.929728 5.466863 29 C 6.083128 5.309317 7.227447 13.990064 6.150533 30 C 5.843934 5.269018 6.685741 13.817505 6.095158 31 C 4.859057 4.763404 5.349150 12.575038 5.355980 32 H 2.099207 2.151594 6.380473 9.735649 1.080589 33 H 3.230348 2.149850 6.130041 12.292417 3.149119 34 H 3.184528 4.939144 1.996285 8.188131 4.300776 35 H 5.108034 6.107518 3.321352 10.945045 6.144378 36 H 6.957266 8.965105 3.350487 7.704958 8.263787 37 H 6.952178 9.151517 4.067923 5.637019 8.172995 38 H 8.139214 10.377392 5.836369 3.485727 9.203289 39 H 6.652164 8.716432 4.893912 3.488759 7.522102 40 H 5.146799 7.227856 2.520386 5.649502 6.236686 41 H 4.117556 4.374745 4.992362 10.825829 4.447752 42 H 7.020246 6.016818 8.302769 15.001201 6.959651 43 H 6.640608 5.952175 7.431855 14.707592 6.870610 44 H 3.261987 3.974661 4.036349 10.907609 4.128459 45 H 2.514253 4.194641 2.729280 9.137443 3.750335 46 H 5.575815 6.859395 2.970292 9.616401 6.573425 47 H 6.619098 7.851085 3.465973 10.531825 7.694373 48 H 6.029985 6.829787 4.171016 11.311896 6.892298 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825258 3.914306 2.550550 1.534563 0.000000 16 C 5.433258 2.956443 2.519248 1.506547 2.483372 17 C 7.214478 4.761994 4.812062 3.914128 4.678562 18 C 6.674038 4.354093 4.270818 3.670323 4.345711 19 C 10.400498 8.933175 8.942118 8.924771 9.257286 20 C 7.397379 5.332081 5.290032 4.937468 5.477218 21 C 8.384938 6.363255 6.525766 6.143774 6.767201 22 C 9.270153 7.443645 7.596310 7.343462 7.881424 23 C 9.271420 7.635730 7.632743 7.538687 7.920488 24 C 8.389158 6.804422 6.612784 6.601529 6.860787 25 C 7.406354 5.607218 5.355501 5.238501 5.550060 26 C 3.204738 2.505950 1.524018 2.531182 3.008092 27 C 3.581211 3.566356 2.536460 3.624468 3.678046 28 C 4.212660 4.696449 3.806788 4.770071 4.688067 29 C 4.522283 5.052050 4.347541 5.121792 5.142005 30 C 4.224758 4.366845 3.843046 4.414747 4.684281 31 C 3.570044 3.090481 2.553974 3.112022 3.646440 32 H 3.131142 4.457894 5.180794 6.613880 7.562439 33 H 1.081539 2.859105 3.531493 4.813190 5.838037 34 H 4.318445 2.635004 1.931291 2.521942 3.087166 35 H 4.885358 2.765286 2.165576 1.093144 2.160361 36 H 8.138216 5.719112 5.870138 4.950113 5.679515 37 H 8.620176 6.508288 6.806825 6.303681 7.044452 38 H 10.108628 8.302780 8.556065 8.275106 8.863068 39 H 8.643964 7.270281 6.963171 7.082450 7.203628 40 H 6.853457 5.127510 4.644019 4.613834 4.771965 41 H 3.884458 3.816378 2.738217 3.875898 3.821548 42 H 5.345791 6.096884 5.430436 6.173879 6.111705 43 H 4.883277 5.043548 4.687996 5.084985 5.401481 44 H 2.742174 1.091383 2.188267 2.814224 4.237460 45 H 3.313246 1.091540 2.178847 2.763495 4.186622 46 H 5.991916 4.195690 2.767957 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715896 3.025208 2.502091 3.721552 1.400788 22 C 5.972973 4.402924 3.774322 2.455156 2.420963 23 C 6.315769 5.196214 4.264613 1.438429 2.790350 24 C 5.539451 4.938570 3.764853 2.455698 2.420779 25 C 4.155193 3.758075 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761377 10.327932 6.781750 27 C 4.888406 7.255707 6.591165 10.609833 7.425904 28 C 6.138535 8.540382 7.941088 11.958262 8.807420 29 C 6.574915 8.973694 8.563277 12.979132 9.578881 30 C 5.853508 8.176282 7.947074 12.757362 9.094505 31 C 4.505102 6.810740 6.585072 11.495752 7.753090 32 H 6.788913 8.019772 7.120546 8.983464 7.223172 33 H 5.690464 7.598469 7.197695 11.301035 8.072314 34 H 2.504684 4.260988 3.244877 7.134560 3.842408 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817793 2.736315 2.724473 4.588993 2.160332 38 H 6.862294 5.069992 4.650051 2.672326 3.405782 39 H 6.185078 5.878847 4.636389 2.673430 3.405574 40 H 3.774798 4.025596 2.684694 4.598869 2.150006 41 H 4.927423 7.185820 6.345011 9.879727 6.994633 42 H 7.640293 10.040524 9.641593 14.004918 10.652592 43 H 6.486264 8.714661 8.629122 13.629438 9.850484 44 H 3.346447 5.072562 4.942853 9.818256 6.063568 45 H 2.568048 3.920121 3.501870 8.053050 4.426053 46 H 2.756481 4.792952 4.176460 8.557169 5.071397 47 H 2.695910 4.495558 4.397023 9.427608 5.582293 48 H 3.437557 5.712117 5.400466 10.232193 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040652 9.090383 9.055531 7.963829 6.747985 27 C 8.745409 9.665203 9.434395 8.229431 7.135663 28 C 10.127248 11.051321 10.803428 9.580445 8.506758 29 C 10.857436 11.880535 11.761685 10.597278 9.443584 30 C 10.304831 11.425001 11.467213 10.398923 9.160046 31 C 8.941160 10.082213 10.179489 9.159736 7.891870 32 H 8.018140 8.471292 8.183253 7.399678 6.885450 33 H 9.083772 10.056203 10.119591 9.224172 8.159487 34 H 5.164910 6.049804 5.881157 4.765429 3.585571 35 H 6.797234 8.069105 8.395335 7.546507 6.170293 36 H 2.925414 4.245396 5.260437 5.277689 4.281524 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335575 9.140756 8.776170 7.516121 6.523507 42 H 11.936930 12.950540 12.805815 11.622176 10.488535 43 H 11.010300 12.182494 12.310677 11.291781 10.020964 44 H 7.008348 8.169287 8.490664 7.734518 6.499919 45 H 5.359779 6.452252 6.740486 6.028837 4.845815 46 H 6.428541 7.414049 7.283382 6.127374 4.895892 47 H 6.782569 7.935643 8.076647 7.110044 5.797913 48 H 7.827482 8.928382 8.918395 7.807362 6.525339 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544923 5.476047 6.264525 7.038971 7.092973 33 H 3.034784 3.512268 3.880222 3.869210 3.431275 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741192 4.020847 4.968502 5.019574 4.063756 36 H 7.287583 8.329535 9.607634 10.007333 9.163349 37 H 8.326124 9.169427 10.532908 11.146692 10.470446 38 H 10.063570 10.683281 12.069450 12.867084 12.364935 39 H 8.202675 8.286485 9.589953 10.701451 10.643110 40 H 5.939771 6.211881 7.563672 8.552689 8.362248 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983136 4.909236 4.960301 4.027790 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349246 3.698022 4.806160 5.522564 5.295052 47 H 4.008992 4.733384 5.660671 5.994463 5.439579 48 H 2.668672 3.179047 3.942081 4.286191 3.916998 31 32 33 34 35 31 C 0.000000 32 H 6.393495 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928638 4.897650 0.000000 35 H 2.794236 7.125437 4.732068 3.525413 0.000000 36 H 7.802130 8.839834 8.525061 5.301012 5.200430 37 H 9.088670 8.481738 9.249814 5.693094 6.803289 38 H 11.008800 9.237543 10.896777 7.073199 8.938345 39 H 9.476044 7.437506 9.508686 5.044903 8.090178 40 H 7.150013 6.496030 7.571599 2.796088 5.628837 41 H 3.371672 5.128925 4.093379 3.183355 4.515385 42 H 3.388312 7.799591 4.631024 6.936516 6.026705 43 H 2.134222 7.888166 3.953955 6.557564 4.531533 44 H 2.794352 5.163903 2.704170 3.625317 2.586073 45 H 4.097225 4.597394 3.802841 2.518763 3.093417 46 H 4.291462 7.307741 6.166817 2.638711 3.062679 47 H 4.444620 8.538647 6.761848 3.911815 2.516203 48 H 3.115896 7.775877 5.644757 3.736530 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307173 0.000000 38 H 4.710540 2.465336 0.000000 39 H 6.291966 4.959199 4.300408 0.000000 40 H 4.750654 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872422 10.181849 7.468383 5.552232 42 H 11.069566 12.229803 13.941330 11.687586 9.578391 43 H 9.649597 11.089943 13.089029 11.590430 9.267700 44 H 5.959320 7.005718 8.971343 8.263973 6.072729 45 H 4.826639 5.467006 7.273244 6.602146 4.538002 46 H 5.805931 6.864295 8.441838 6.355397 4.010037 47 H 5.389039 6.971797 8.869944 7.526420 5.130889 48 H 6.710899 8.106939 9.920520 8.073312 5.681908 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476710 5.957376 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526544 6.486293 6.131781 4.755637 4.373541 47 H 4.898591 6.915767 6.024325 4.920832 4.846716 48 H 3.518236 5.189461 4.628731 4.444695 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457719340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000032 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000018 -0.000003654 -0.000001692 2 9 -0.000001053 -0.000001560 -0.000000374 3 9 0.000001534 0.000003789 0.000001308 4 8 0.000000578 0.000001093 0.000000392 5 7 -0.000002479 0.000000916 0.000001139 6 7 -0.000002547 0.000001710 0.000001589 7 7 -0.000003666 0.000002771 0.000002474 8 7 0.000000842 -0.000001196 -0.000000645 9 7 0.000001222 0.000001253 0.000000255 10 6 -0.000003121 0.000002691 0.000002328 11 6 -0.000002970 0.000001570 0.000001663 12 6 -0.000001710 -0.000000233 0.000000445 13 6 0.000000081 -0.000000066 0.000000081 14 6 0.000000741 -0.000001321 -0.000000871 15 6 0.000002417 -0.000000978 -0.000001228 16 6 0.000000366 -0.000001890 -0.000001112 17 6 0.000000139 -0.000003418 -0.000001637 18 6 0.000000370 -0.000001924 -0.000001016 19 6 0.000001049 0.000000732 0.000000019 20 6 0.000000539 -0.000001240 -0.000000814 21 6 -0.000000028 -0.000001910 -0.000000974 22 6 0.000000014 -0.000001226 -0.000000607 23 6 0.000000927 0.000000030 -0.000000267 24 6 0.000001463 0.000000764 -0.000000271 25 6 0.000001288 0.000000072 -0.000000348 26 6 0.000000091 0.000000676 0.000000238 27 6 0.000000851 0.000001924 0.000000654 28 6 0.000001021 0.000002430 0.000000749 29 6 0.000000332 0.000001694 0.000000697 30 6 -0.000000254 0.000000277 0.000000235 31 6 -0.000000418 -0.000000165 -0.000000047 32 1 -0.000003475 0.000003594 0.000002812 33 1 -0.000003057 0.000001094 0.000001515 34 1 0.000000575 0.000000714 0.000000104 35 1 0.000000210 -0.000002108 -0.000001091 36 1 -0.000000165 -0.000004208 -0.000001944 37 1 -0.000000628 -0.000002981 -0.000001189 38 1 -0.000000333 -0.000001822 -0.000000732 39 1 0.000002080 0.000001777 0.000000190 40 1 0.000001788 0.000000603 -0.000000257 41 1 0.000001232 0.000002609 0.000000846 42 1 0.000000525 0.000002086 0.000000822 43 1 -0.000000700 -0.000000396 0.000000051 44 1 -0.000002253 -0.000001106 0.000000210 45 1 -0.000001891 -0.000000760 0.000000282 46 1 0.000002915 -0.000000165 -0.000000993 47 1 0.000002948 -0.000001922 -0.000001846 48 1 0.000002594 -0.000000621 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000044 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 73 77 96 105 108 110 112 162 DE= -1.14D-11 DEPred=-6.69D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00171 0.00214 0.00341 0.00400 0.00434 Eigenvalues --- 0.00728 0.00858 0.00940 0.01373 0.01579 Eigenvalues --- 0.01674 0.01823 0.01886 0.02044 0.02106 Eigenvalues --- 0.02150 0.02154 0.02183 0.02197 0.02204 Eigenvalues --- 0.02211 0.02217 0.02232 0.02234 0.02257 Eigenvalues --- 0.02262 0.02279 0.02301 0.02366 0.02399 Eigenvalues --- 0.02513 0.02826 0.03448 0.04170 0.04530 Eigenvalues --- 0.04707 0.05159 0.05171 0.05384 0.05554 Eigenvalues --- 0.05670 0.05838 0.06480 0.06871 0.06936 Eigenvalues --- 0.07509 0.08501 0.08910 0.09513 0.12393 Eigenvalues --- 0.14647 0.15194 0.15637 0.15748 0.15916 Eigenvalues --- 0.15957 0.15971 0.15994 0.15997 0.16006 Eigenvalues --- 0.16011 0.16023 0.16158 0.17228 0.17777 Eigenvalues --- 0.18864 0.19730 0.20121 0.21991 0.22145 Eigenvalues --- 0.22715 0.22814 0.23031 0.23834 0.24300 Eigenvalues --- 0.24443 0.24523 0.24625 0.24916 0.25028 Eigenvalues --- 0.25278 0.25785 0.25969 0.26466 0.28181 Eigenvalues --- 0.29074 0.29619 0.30011 0.30431 0.32407 Eigenvalues --- 0.33116 0.33848 0.34356 0.34494 0.34550 Eigenvalues --- 0.34651 0.34823 0.35014 0.35193 0.35422 Eigenvalues --- 0.35484 0.35508 0.35546 0.35581 0.35694 Eigenvalues --- 0.35869 0.35954 0.36199 0.36348 0.36763 Eigenvalues --- 0.38669 0.39297 0.41240 0.42533 0.42741 Eigenvalues --- 0.43354 0.43676 0.45118 0.45840 0.46188 Eigenvalues --- 0.46592 0.46967 0.47152 0.47647 0.48004 Eigenvalues --- 0.48496 0.49182 0.49856 0.51492 0.53346 Eigenvalues --- 0.53983 0.54233 0.55884 0.60675 0.64164 Eigenvalues --- 0.65495 0.70953 1.29611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.16570675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71601 0.28399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 -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 0.000009 0.000004 NO Predicted change in Energy=-9.925882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962870 7.941688 6.658601 2 9 0 -2.021696 10.798223 2.891781 3 9 0 2.340153 9.548746 -0.065744 4 8 0 1.107779 8.410812 4.429560 5 7 0 1.137126 11.162257 5.060784 6 7 0 2.176246 10.890425 5.875296 7 7 0 2.718764 12.534273 4.423059 8 7 0 -0.480996 7.355515 6.489423 9 7 0 3.709329 4.232322 12.048011 10 6 0 3.097580 11.737417 5.457420 11 6 0 1.479994 12.138107 4.199623 12 6 0 -0.086316 10.389870 5.134535 13 6 0 -0.045581 9.171311 4.177168 14 6 0 -1.328654 8.303237 4.362006 15 6 0 -1.298325 7.074214 3.443602 16 6 0 -1.460455 7.856833 5.794848 17 6 0 -2.194790 7.253671 8.031968 18 6 0 -0.875201 7.013576 7.768239 19 6 0 2.936694 4.705264 11.327128 20 6 0 0.108123 6.427774 8.697545 21 6 0 -0.141875 6.379949 10.075013 22 6 0 0.780131 5.813291 10.940729 23 6 0 1.975531 5.291972 10.432132 24 6 0 2.241582 5.342730 9.059771 25 6 0 1.310165 5.908461 8.201743 26 6 0 0.055294 9.666599 2.739412 27 6 0 1.169645 9.361766 1.958930 28 6 0 1.256982 9.855256 0.666159 29 6 0 0.273912 10.652378 0.102186 30 6 0 -0.842611 10.962896 0.872025 31 6 0 -0.929582 10.468178 2.162358 32 1 0 4.074028 11.786695 5.917630 33 1 0 0.802447 12.521179 3.448681 34 1 0 0.991275 7.991009 5.300422 35 1 0 -2.195760 8.921226 4.114657 36 1 0 -2.751484 7.047858 8.934008 37 1 0 -1.055141 6.803889 10.478664 38 1 0 0.585960 5.779304 12.006700 39 1 0 3.170550 4.938168 8.674149 40 1 0 1.505565 5.945755 7.136346 41 1 0 1.963370 8.748344 2.365251 42 1 0 0.385675 11.017522 -0.911561 43 1 0 -1.644744 11.582281 0.488373 44 1 0 -0.932469 11.037366 4.898125 45 1 0 -0.174722 10.048382 6.167506 46 1 0 -0.407993 6.477761 3.652731 47 1 0 -2.184022 6.456666 3.607631 48 1 0 -1.277968 7.380591 2.395335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820221 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664642 4.225886 4.798062 0.000000 5 N 5.452986 3.849058 5.507447 2.823075 0.000000 6 N 5.976548 5.150979 6.092859 3.062720 1.347996 7 N 7.640056 5.275476 5.404264 4.426991 2.188767 8 N 2.555761 5.212392 7.465880 2.807293 4.376142 9 N 9.344697 12.640896 13.299702 9.070206 10.171606 10 C 7.251169 5.802721 5.989100 4.010250 2.081228 11 C 6.587530 3.970840 5.063401 3.752885 1.345897 12 C 4.073197 2.990384 5.799840 2.416510 1.448734 13 C 4.022444 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883571 2.439742 3.839578 15 C 3.722827 3.833538 5.628262 2.923686 5.025812 16 C 1.735085 4.170679 7.187053 2.960866 4.267564 17 C 1.717396 6.246225 9.560649 5.022278 5.933518 18 C 2.539891 6.278363 8.839507 4.126894 5.347086 19 C 8.189898 11.526702 12.394060 8.040675 9.175961 20 C 3.985000 7.572572 9.566486 4.811179 6.058070 21 C 4.697756 8.640237 10.910394 6.128391 7.046191 22 C 6.072623 9.873467 11.727308 7.017819 7.956924 23 C 6.756355 10.156453 11.333953 6.819900 8.000910 24 C 6.293371 9.272650 10.048647 5.668993 7.146930 25 C 4.977361 7.950269 9.091969 4.531234 6.123556 26 C 5.238767 2.370164 3.619858 2.354003 2.965825 27 C 6.417259 3.621917 2.346136 2.648048 3.586687 28 C 7.574844 4.073366 1.342717 4.033841 4.586430 29 C 7.798152 3.615651 2.348522 4.944302 5.058933 30 C 6.863502 2.344520 3.606829 4.793038 4.637327 31 C 5.543791 1.354142 4.062138 3.677473 3.626831 32 H 8.053015 6.876823 6.619328 4.733875 3.122419 33 H 6.741880 3.354773 4.852946 4.236800 2.134843 34 H 4.181189 4.770744 5.748196 0.973760 3.183631 35 H 2.831890 2.246963 6.200326 3.357538 4.126198 36 H 2.453791 7.148869 10.638362 6.086181 6.859405 37 H 4.418925 8.628425 11.412572 6.622090 7.290736 38 H 6.772906 10.727123 12.768312 8.038046 8.804869 39 H 7.120562 9.733214 9.916286 5.859250 7.478670 40 H 4.917204 7.348765 8.096183 3.682584 5.626330 41 H 6.584177 4.512205 2.586957 2.259941 3.711543 42 H 8.830677 4.506544 2.587024 5.986981 6.021173 43 H 7.284442 2.556015 4.507962 5.759128 5.368627 44 H 4.099394 2.295435 6.129115 3.358713 2.079731 45 H 3.528895 3.834573 6.740003 2.710516 2.046093 46 H 4.207818 4.674342 5.550704 2.576376 5.129766 47 H 3.481424 4.403171 6.597182 3.915381 5.940056 48 H 4.618351 3.532676 4.883503 3.300184 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464715 6.428675 0.000000 9 N 9.207773 11.315631 7.629617 0.000000 10 C 1.319421 1.359553 5.750852 10.006826 0.000000 11 C 2.202126 1.319630 5.653482 11.360835 2.087867 12 C 2.432790 3.601824 3.346462 10.005922 3.472366 13 C 3.282607 4.360227 2.972074 10.022132 4.254810 14 C 4.611715 5.855509 2.478428 10.051283 5.708334 15 C 5.705194 6.848984 3.166099 10.353203 6.717507 16 C 4.736533 6.420757 1.301190 8.886270 5.995704 17 C 6.081378 8.065481 2.308009 7.753436 7.398746 18 C 5.284365 7.388160 1.381191 6.860739 6.590716 19 C 8.279913 10.440644 6.489054 1.157718 9.161360 20 C 5.670756 7.897848 2.466489 5.386494 6.901273 21 C 6.584505 8.831962 3.731379 4.830817 7.779376 22 C 7.306506 9.560854 4.876784 3.507953 8.398364 23 C 7.221338 9.439931 5.083079 2.596146 8.218912 24 C 6.397036 8.570011 4.250932 3.509539 7.389295 25 C 5.566185 7.756545 2.869541 4.833136 6.686022 26 C 3.978688 4.260551 4.437489 11.381273 4.575080 27 C 4.322958 4.305404 5.222550 11.599601 4.647589 28 C 5.389966 4.840273 6.571125 12.929731 5.466856 29 C 6.083120 5.309310 7.227447 13.990066 6.150524 30 C 5.843926 5.269009 6.685741 13.817505 6.095148 31 C 4.859051 4.763397 5.349149 12.575037 5.355972 32 H 2.099207 2.151594 6.380482 9.735663 1.080589 33 H 3.230347 2.149850 6.130043 12.292420 3.149119 34 H 3.184532 4.939153 1.996286 8.188132 4.300784 35 H 5.108036 6.107518 3.321352 10.945044 6.144379 36 H 6.957267 8.965100 3.350487 7.704957 8.263787 37 H 6.952167 9.151503 4.067921 5.637019 8.172984 38 H 8.139206 10.377383 5.836367 3.485727 9.203283 39 H 6.652186 8.716461 4.893913 3.488760 7.522131 40 H 5.146826 7.227886 2.520388 5.649503 6.236718 41 H 4.117553 4.374752 4.992363 10.825833 4.447752 42 H 7.020237 6.016810 8.302769 15.001204 6.959640 43 H 6.640600 5.952163 7.431855 14.707591 6.870599 44 H 3.261988 3.974660 4.036346 10.907602 4.128459 45 H 2.514254 4.194641 2.729279 9.137436 3.750336 46 H 5.575813 6.859399 2.970287 9.616396 6.573425 47 H 6.619099 7.851086 3.465971 10.531824 7.694373 48 H 6.029980 6.829785 4.171013 11.311892 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214473 4.761987 4.812060 3.914128 4.678564 18 C 6.674038 4.354089 4.270817 3.670322 4.345710 19 C 10.400503 8.933171 8.942117 8.924770 9.257283 20 C 7.397381 5.332078 5.290031 4.937468 5.477216 21 C 8.384930 6.363244 6.525760 6.143772 6.767201 22 C 9.270147 7.443635 7.596305 7.343460 7.881423 23 C 9.271424 7.635726 7.632742 7.538686 7.920485 24 C 8.389172 6.804425 6.612787 6.601529 6.860782 25 C 7.406369 5.607223 5.355506 5.238502 5.550055 26 C 3.204737 2.505950 1.524018 2.531182 3.008094 27 C 3.581214 3.566357 2.536460 3.624467 3.678045 28 C 4.212662 4.696450 3.806789 4.770070 4.688067 29 C 4.522280 5.052050 4.347541 5.121792 5.142008 30 C 4.224751 4.366844 3.843046 4.414747 4.684285 31 C 3.570038 3.090480 2.553974 3.112022 3.646443 32 H 3.131142 4.457894 5.180794 6.613881 7.562438 33 H 1.081539 2.859105 3.531496 4.813190 5.838039 34 H 4.318452 2.635005 1.931290 2.521940 3.087161 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138209 5.719105 5.870135 4.950113 5.679518 37 H 8.620159 6.508271 6.806816 6.303678 7.044453 38 H 10.108616 8.302766 8.556058 8.275103 8.863068 39 H 8.643986 7.270289 6.963177 7.082451 7.203622 40 H 6.853482 5.127522 4.644028 4.613836 4.771958 41 H 3.884465 3.816379 2.738217 3.875897 3.821545 42 H 5.345788 6.096884 5.430437 6.173878 6.111707 43 H 4.883268 5.043547 4.687996 5.084985 5.401486 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991920 4.195689 2.767957 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972971 4.402924 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539451 4.938570 3.764853 2.455698 2.420779 25 C 4.155194 3.758074 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761376 10.327932 6.781750 27 C 4.888406 7.255707 6.591166 10.609835 7.425905 28 C 6.138535 8.540381 7.941089 11.958265 8.807421 29 C 6.574914 8.973691 8.563277 12.979133 9.578881 30 C 5.853507 8.176278 7.947072 12.757362 9.094503 31 C 4.505101 6.810737 6.585069 11.495751 7.753088 32 H 6.788917 8.019776 7.120554 8.983477 7.223183 33 H 5.690461 7.598460 7.197692 11.301038 8.072314 34 H 2.504684 4.260988 3.244877 7.134561 3.842408 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817791 2.736316 2.724473 4.588994 2.160332 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185078 5.878846 4.636389 2.673430 3.405574 40 H 3.774800 4.025594 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879731 6.994636 42 H 7.640292 10.040522 9.641593 14.004920 10.652593 43 H 6.486262 8.714656 8.629120 13.629437 9.850482 44 H 3.346442 5.072551 4.942845 9.818249 6.063561 45 H 2.568048 3.920115 3.501865 8.053044 4.426048 46 H 2.756479 4.792953 4.176457 8.557164 5.071393 47 H 2.695911 4.495564 4.397025 9.427607 5.582293 48 H 3.437557 5.712119 5.400465 10.232189 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040647 9.090379 9.055531 7.963834 6.747990 27 C 8.745406 9.665201 9.434397 8.229438 7.135669 28 C 10.127246 11.051319 10.803431 9.580452 8.506765 29 C 10.857431 11.880532 11.761686 10.597283 9.443590 30 C 10.304826 11.424996 11.467212 10.398928 9.160050 31 C 8.941153 10.082207 10.179488 9.159739 7.891874 32 H 8.018141 8.471295 8.183267 7.399703 6.885474 33 H 9.083762 10.056195 10.119593 9.224184 8.159499 34 H 5.164907 6.049801 5.881157 4.765433 3.585577 35 H 6.797233 8.069104 8.395335 7.546508 6.170294 36 H 2.925415 4.245397 5.260436 5.277687 4.281522 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140755 8.776174 7.516129 6.523515 42 H 11.936926 12.950536 12.805817 11.622182 10.488541 43 H 11.010293 12.182488 12.310676 11.291784 10.020968 44 H 7.008334 8.169273 8.490657 7.734518 6.499921 45 H 5.359766 6.452240 6.740479 6.028837 4.845818 46 H 6.428538 7.414046 7.283377 6.127367 4.895884 47 H 6.782573 7.935646 8.076647 7.110039 5.797908 48 H 7.827481 8.928380 8.918391 7.807357 6.525334 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476042 6.264516 7.038959 7.092962 33 H 3.034786 3.512276 3.880229 3.869211 3.431270 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287581 8.329534 9.607633 10.007330 9.163345 37 H 8.326116 9.169421 10.532901 11.146683 10.470436 38 H 10.063563 10.683277 12.069446 12.867077 12.364928 39 H 8.202682 8.286496 9.589964 10.701461 10.643118 40 H 5.939781 6.211893 7.563684 8.552700 8.362258 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027791 45 H 3.456949 4.471116 5.687873 6.111807 5.415213 46 H 3.349250 3.698025 4.806165 5.522571 5.295059 47 H 4.008992 4.733382 5.660670 5.994463 5.439581 48 H 2.668672 3.179042 3.942078 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978148 4.163942 0.000000 34 H 4.435483 4.928645 4.897657 0.000000 35 H 2.794234 7.125438 4.732065 3.525413 0.000000 36 H 7.802126 8.839837 8.525050 5.301011 5.200430 37 H 9.088660 8.481731 9.249795 5.693089 6.803287 38 H 11.008792 9.237540 10.896763 7.073194 8.938343 39 H 9.476050 7.437539 9.508706 5.044910 8.090180 40 H 7.150022 6.496064 7.571621 2.796100 5.628840 41 H 3.371672 5.128923 4.093391 3.183356 4.515382 42 H 3.388311 7.799578 4.631025 6.936517 6.026702 43 H 2.134222 7.888154 3.953947 6.557564 4.531531 44 H 2.794353 5.163903 2.704168 3.625317 2.586074 45 H 4.097226 4.597396 3.802841 2.518762 3.093423 46 H 4.291468 7.307740 6.166823 2.638704 3.062679 47 H 4.444622 8.538648 6.761848 3.911811 2.516202 48 H 3.115902 7.775871 5.644759 3.736523 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307177 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291964 4.959199 4.300408 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872417 10.181846 7.468394 5.552246 42 H 11.069563 12.229794 13.941324 11.687596 9.578401 43 H 9.649591 11.089931 13.089020 11.590437 9.267708 44 H 5.959307 7.005697 8.971326 8.263979 6.072738 45 H 4.826632 5.466987 7.273228 6.602150 4.538013 46 H 5.805932 6.864294 8.441836 6.355389 4.010027 47 H 5.389046 6.971803 8.869949 7.526413 5.130879 48 H 6.710902 8.106939 9.920519 8.073305 5.681901 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526544 6.486300 6.131789 4.755637 4.373538 47 H 4.898588 6.915768 6.024328 4.920831 4.846718 48 H 3.518228 5.189463 4.628739 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459176747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2944 2735. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000046 -0.000003733 -0.000001754 2 9 -0.000001064 -0.000001534 -0.000000403 3 9 0.000001595 0.000003772 0.000001276 4 8 0.000000593 0.000001104 0.000000316 5 7 -0.000002433 0.000000964 0.000001231 6 7 -0.000002559 0.000001721 0.000001684 7 7 -0.000003529 0.000002685 0.000002358 8 7 0.000000709 -0.000001084 -0.000000796 9 7 0.000001217 0.000001241 0.000000235 10 6 -0.000003232 0.000002755 0.000002357 11 6 -0.000003027 0.000001557 0.000001654 12 6 -0.000001714 -0.000000300 0.000000408 13 6 -0.000000034 0.000000013 0.000000025 14 6 0.000000723 -0.000001320 -0.000000853 15 6 0.000002392 -0.000000987 -0.000001240 16 6 0.000000469 -0.000001881 -0.000001088 17 6 0.000000008 -0.000003369 -0.000001598 18 6 0.000000400 -0.000001938 -0.000001020 19 6 0.000000871 0.000000848 -0.000000139 20 6 0.000000560 -0.000001259 -0.000000775 21 6 -0.000000041 -0.000001976 -0.000000833 22 6 0.000000215 -0.000001373 -0.000000673 23 6 0.000000947 0.000000015 -0.000000215 24 6 0.000001495 0.000000758 -0.000000002 25 6 0.000001401 0.000000082 -0.000000377 26 6 0.000000153 0.000000589 0.000000220 27 6 0.000000793 0.000001966 0.000000681 28 6 0.000000942 0.000002455 0.000000856 29 6 0.000000384 0.000001650 0.000000657 30 6 -0.000000288 0.000000291 0.000000233 31 6 -0.000000376 -0.000000229 0.000000030 32 1 -0.000003479 0.000003594 0.000002817 33 1 -0.000003043 0.000001108 0.000001505 34 1 0.000000626 0.000000719 0.000000143 35 1 0.000000253 -0.000002107 -0.000001057 36 1 -0.000000164 -0.000004213 -0.000001926 37 1 -0.000000662 -0.000003010 -0.000001211 38 1 -0.000000365 -0.000001851 -0.000000788 39 1 0.000002055 0.000001841 0.000000187 40 1 0.000001794 0.000000656 -0.000000287 41 1 0.000001239 0.000002621 0.000000843 42 1 0.000000514 0.000002090 0.000000814 43 1 -0.000000715 -0.000000392 0.000000042 44 1 -0.000002244 -0.000001091 0.000000218 45 1 -0.000001861 -0.000000727 0.000000232 46 1 0.000002900 -0.000000165 -0.000001009 47 1 0.000002950 -0.000001924 -0.000001848 48 1 0.000002586 -0.000000631 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001584 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 0.000000044 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 73 77 96 105 108 110 112 163 DE= -4.55D-12 DEPred=-9.93D-12 R= 4.58D-01 Trust test= 4.58D-01 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00165 0.00219 0.00334 0.00422 0.00500 Eigenvalues --- 0.00725 0.00859 0.00929 0.01390 0.01576 Eigenvalues --- 0.01690 0.01824 0.01886 0.02045 0.02106 Eigenvalues --- 0.02150 0.02154 0.02181 0.02198 0.02203 Eigenvalues --- 0.02211 0.02217 0.02232 0.02234 0.02255 Eigenvalues --- 0.02263 0.02279 0.02301 0.02377 0.02409 Eigenvalues --- 0.02513 0.02845 0.03476 0.04328 0.04512 Eigenvalues --- 0.04794 0.05116 0.05237 0.05370 0.05556 Eigenvalues --- 0.05670 0.05836 0.06442 0.06844 0.06974 Eigenvalues --- 0.07508 0.08428 0.08784 0.09494 0.12390 Eigenvalues --- 0.14639 0.15151 0.15652 0.15738 0.15915 Eigenvalues --- 0.15953 0.15976 0.15994 0.15999 0.16007 Eigenvalues --- 0.16010 0.16024 0.16156 0.17136 0.17764 Eigenvalues --- 0.18837 0.19629 0.20230 0.21993 0.22100 Eigenvalues --- 0.22737 0.22841 0.23186 0.23926 0.24272 Eigenvalues --- 0.24368 0.24534 0.24622 0.24910 0.25013 Eigenvalues --- 0.25283 0.25727 0.26004 0.26450 0.28199 Eigenvalues --- 0.29094 0.29499 0.30001 0.30410 0.32241 Eigenvalues --- 0.32975 0.33742 0.34272 0.34494 0.34545 Eigenvalues --- 0.34635 0.34822 0.35095 0.35196 0.35420 Eigenvalues --- 0.35494 0.35513 0.35555 0.35585 0.35695 Eigenvalues --- 0.35876 0.35979 0.36152 0.36324 0.36714 Eigenvalues --- 0.38717 0.39468 0.40301 0.42568 0.43107 Eigenvalues --- 0.43320 0.43979 0.45149 0.45843 0.46188 Eigenvalues --- 0.46547 0.46947 0.47119 0.47614 0.48001 Eigenvalues --- 0.48441 0.49100 0.49988 0.51633 0.53309 Eigenvalues --- 0.53622 0.54222 0.55863 0.60647 0.64448 Eigenvalues --- 0.66016 0.70685 1.29876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.84210611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65223281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 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D102 0.02514 -0.00000 0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.276533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962880 7.941665 6.658598 2 9 0 -2.021697 10.798230 2.891777 3 9 0 2.340148 9.548729 -0.065746 4 8 0 1.107772 8.410814 4.429562 5 7 0 1.137133 11.162254 5.060788 6 7 0 2.176242 10.890419 5.875313 7 7 0 2.718792 12.534246 4.423064 8 7 0 -0.480997 7.355530 6.489428 9 7 0 3.709340 4.232335 12.048005 10 6 0 3.097589 11.737397 5.457438 11 6 0 1.480020 12.138092 4.199620 12 6 0 -0.086316 10.389878 5.134532 13 6 0 -0.045586 9.171317 4.177169 14 6 0 -1.328661 8.303248 4.362011 15 6 0 -1.298342 7.074227 3.443603 16 6 0 -1.460460 7.856839 5.794851 17 6 0 -2.194797 7.253651 8.031964 18 6 0 -0.875203 7.013576 7.768240 19 6 0 2.936703 4.705277 11.327124 20 6 0 0.108125 6.427779 8.697545 21 6 0 -0.141887 6.379923 10.075010 22 6 0 0.780123 5.813267 10.940724 23 6 0 1.975538 5.291982 10.432130 24 6 0 2.241602 5.342773 9.059773 25 6 0 1.310183 5.908500 8.201746 26 6 0 0.055290 9.666600 2.739410 27 6 0 1.169640 9.361760 1.958929 28 6 0 1.256977 9.855244 0.666156 29 6 0 0.273909 10.652367 0.102181 30 6 0 -0.842612 10.962891 0.872019 31 6 0 -0.929584 10.468179 2.162354 32 1 0 4.074033 11.786671 5.917657 33 1 0 0.802485 12.521164 3.448667 34 1 0 0.991268 7.991017 5.300427 35 1 0 -2.195765 8.921242 4.114667 36 1 0 -2.751492 7.047824 8.934000 37 1 0 -1.055165 6.803836 10.478659 38 1 0 0.585941 5.779256 12.006692 39 1 0 3.170583 4.938237 8.674153 40 1 0 1.505593 5.945818 7.136352 41 1 0 1.963364 8.748338 2.365253 42 1 0 0.385673 11.017506 -0.911568 43 1 0 -1.644744 11.582277 0.488365 44 1 0 -0.932462 11.037381 4.898114 45 1 0 -0.174733 10.048394 6.167503 46 1 0 -0.408009 6.477774 3.652722 47 1 0 -2.184038 6.456678 3.607640 48 1 0 -1.277996 7.380606 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820242 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664644 4.225886 4.798062 0.000000 5 N 5.453008 3.849068 5.507454 2.823071 0.000000 6 N 5.976559 5.150988 6.092879 3.062722 1.347996 7 N 7.640079 5.275493 5.404267 4.426976 2.188767 8 N 2.555761 5.212392 7.465875 2.807287 4.376129 9 N 9.344697 12.640897 13.299688 9.070199 10.171590 10 C 7.251183 5.802735 5.989119 4.010244 2.081228 11 C 6.587558 3.970857 5.063395 3.752871 1.345897 12 C 4.073223 2.990385 5.799840 2.416510 1.448734 13 C 4.022454 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883571 2.439742 3.839576 15 C 3.722811 3.833530 5.628259 2.923691 5.025813 16 C 1.735085 4.170684 7.187051 2.960864 4.267564 17 C 1.717396 6.246241 9.560649 5.022279 5.933534 18 C 2.539891 6.278371 8.839503 4.126891 5.347085 19 C 8.189898 11.526704 12.394047 8.040669 9.175946 20 C 3.985000 7.572577 9.566479 4.811174 6.058062 21 C 4.697756 8.640252 10.910397 6.128396 7.046205 22 C 6.072623 9.873480 11.727307 7.017823 7.956932 23 C 6.756356 10.156455 11.333942 6.819894 8.000896 24 C 6.293371 9.272643 10.048625 5.668977 7.146895 25 C 4.977362 7.950261 9.091948 4.531215 6.123520 26 C 5.238776 2.370164 3.619858 2.354003 2.965832 27 C 6.417264 3.621917 2.346136 2.648047 3.586692 28 C 7.574849 4.073366 1.342718 4.033840 4.586439 29 C 7.798161 3.615651 2.348522 4.944302 5.058945 30 C 6.863515 2.344520 3.606829 4.793038 4.637339 31 C 5.543805 1.354142 4.062138 3.677473 3.626841 32 H 8.053024 6.876837 6.619354 4.733871 3.122419 33 H 6.741916 3.354792 4.852924 4.236783 2.134843 34 H 4.181189 4.770744 5.748196 0.973760 3.183622 35 H 2.831893 2.246964 6.200331 3.357537 4.126196 36 H 2.453791 7.148888 10.638362 6.086183 6.859425 37 H 4.418925 8.628450 11.412584 6.622103 7.290769 38 H 6.772906 10.727142 12.768318 8.038054 8.804890 39 H 7.120563 9.733199 9.916254 5.859226 7.478617 40 H 4.917205 7.348748 8.096151 3.682550 5.626272 41 H 6.584179 4.512205 2.586957 2.259941 3.711544 42 H 8.830686 4.506544 2.587024 5.986981 6.021185 43 H 7.284456 2.556014 4.507962 5.759128 5.368641 44 H 4.099433 2.295434 6.129108 3.358713 2.079731 45 H 3.528915 3.834569 6.740006 2.710521 2.046093 46 H 4.207806 4.674331 5.550688 2.576377 5.129763 47 H 3.481397 4.403168 6.597181 3.915383 5.940056 48 H 4.618335 3.532662 4.883508 3.300196 5.219036 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464695 6.428656 0.000000 9 N 9.207747 11.315593 7.629617 0.000000 10 C 1.319421 1.359553 5.750830 10.006787 0.000000 11 C 2.202126 1.319630 5.653468 11.360810 2.087868 12 C 2.432790 3.601824 3.346459 10.005921 3.472366 13 C 3.282610 4.360223 2.972071 10.022129 4.254810 14 C 4.611712 5.855506 2.478429 10.051284 5.708330 15 C 5.705197 6.848980 3.166107 10.353211 6.717507 16 C 4.736526 6.420754 1.301190 8.886271 5.995697 17 C 6.081382 8.065494 2.308009 7.753436 7.398751 18 C 5.284354 7.388153 1.381192 6.860739 6.590703 19 C 8.279887 10.440608 6.489054 1.157718 9.161322 20 C 5.670737 7.897830 2.466489 5.386494 6.901249 21 C 6.584508 8.831968 3.731381 4.830817 7.779377 22 C 7.306505 9.560852 4.876786 3.507953 8.398357 23 C 7.221313 9.439899 5.083080 2.596146 8.218877 24 C 6.396987 8.569952 4.250931 3.509538 7.389233 25 C 5.566136 7.756489 2.869539 4.833136 6.685962 26 C 3.978701 4.260555 4.437486 11.381268 4.575091 27 C 4.322975 4.305404 5.222545 11.599592 4.647602 28 C 5.389986 4.840280 6.571120 12.929721 5.466876 29 C 6.083141 5.309328 7.227444 13.990058 6.150548 30 C 5.843944 5.269030 6.685739 13.817501 6.095171 31 C 4.859065 4.763412 5.349148 12.575034 5.355989 32 H 2.099207 2.151594 6.380457 9.735613 1.080589 33 H 3.230348 2.149850 6.130035 12.292400 3.149119 34 H 3.184524 4.939133 1.996279 8.188127 4.300768 35 H 5.108031 6.107519 3.321351 10.945043 6.144377 36 H 6.957274 8.965120 3.350487 7.704958 8.263797 37 H 6.952190 9.151535 4.067924 5.637019 8.173008 38 H 8.139218 10.377397 5.836369 3.485727 9.203291 39 H 6.652119 8.716377 4.893911 3.488758 7.522045 40 H 5.146753 7.227805 2.520385 5.649501 6.236633 41 H 4.117567 4.374742 4.992358 10.825821 4.447758 42 H 7.020260 6.016830 8.302766 15.001195 6.959667 43 H 6.640618 5.952189 7.431854 14.707588 6.870623 44 H 3.261987 3.974662 4.036351 10.907609 4.128460 45 H 2.514252 4.194641 2.729276 9.137443 3.750335 46 H 5.575815 6.859386 2.970300 9.616410 6.573421 47 H 6.619097 7.851083 3.465975 10.531827 7.694370 48 H 6.029991 6.829788 4.171021 11.311903 6.892303 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336125 1.550192 0.000000 14 C 4.756163 2.548379 1.560126 0.000000 15 C 5.825254 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956447 2.519249 1.506547 2.483371 17 C 7.214492 4.762008 4.812067 3.914128 4.678555 18 C 6.674038 4.354098 4.270819 3.670323 4.345711 19 C 10.400480 8.933171 8.942115 8.924771 9.257291 20 C 7.397371 5.332082 5.290030 4.937469 5.477221 21 C 8.384944 6.363266 6.525770 6.143775 6.767201 22 C 9.270154 7.443652 7.596313 7.343463 7.881425 23 C 9.271404 7.635728 7.632740 7.538688 7.920493 24 C 8.389127 6.804410 6.612775 6.601528 6.860795 25 C 7.406326 5.607206 5.355492 5.238500 5.550067 26 C 3.204737 2.505951 1.524018 2.531182 3.008090 27 C 3.581208 3.566357 2.536460 3.624467 3.678043 28 C 4.212660 4.696451 3.806789 4.770069 4.688062 29 C 4.522288 5.052051 4.347542 5.121791 5.142000 30 C 4.224765 4.366846 3.843047 4.414746 4.684276 31 C 3.570050 3.090481 2.553975 3.112022 3.646436 32 H 3.131142 4.457894 5.180795 6.613877 7.562439 33 H 1.081539 2.859106 3.531489 4.813190 5.838032 34 H 4.318435 2.635003 1.931290 2.521941 3.087169 35 H 4.885359 2.765283 2.165575 1.093144 2.160361 36 H 8.138235 5.719130 5.870144 4.950113 5.679507 37 H 8.620196 6.508307 6.806834 6.303684 7.044449 38 H 10.108638 8.302792 8.556070 8.275107 8.863068 39 H 8.643920 7.270261 6.963158 7.082448 7.203638 40 H 6.853415 5.127487 4.644002 4.613832 4.771976 41 H 3.884451 3.816379 2.738217 3.875897 3.821546 42 H 5.345797 6.096885 5.430437 6.173878 6.111699 43 H 4.883287 5.043548 4.687996 5.084984 5.401475 44 H 2.742176 1.091383 2.188266 2.814225 4.237459 45 H 3.313247 1.091540 2.178847 2.763492 4.186621 46 H 5.991907 4.195689 2.767954 2.164035 1.091870 47 H 6.786326 4.711889 3.502371 2.170383 1.092123 48 H 5.787552 4.240166 2.810766 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715896 3.025207 2.502091 3.721552 1.400788 22 C 5.972973 4.402924 3.774322 2.455155 2.420963 23 C 6.315769 5.196214 4.264613 1.438428 2.790350 24 C 5.539450 4.938571 3.764853 2.455697 2.420779 25 C 4.155193 3.758076 2.486972 3.723078 1.400146 26 C 3.861146 6.236692 5.761378 10.327928 6.781749 27 C 4.888405 7.255709 6.591164 10.609827 7.425901 28 C 6.138534 8.540384 7.941087 11.958256 8.807417 29 C 6.574915 8.973697 8.563277 12.979126 9.578879 30 C 5.853509 8.176287 7.947075 12.757358 9.094504 31 C 4.505104 6.810747 6.585074 11.495749 7.753089 32 H 6.788907 8.019775 7.120535 8.983429 7.223152 33 H 5.690468 7.598487 7.197698 11.301021 8.072310 34 H 2.504681 4.260987 3.244873 7.134556 3.842403 35 H 2.120529 4.257473 4.328009 9.804904 5.703336 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817794 2.736314 2.724473 4.588993 2.160332 38 H 6.862294 5.069991 4.650051 2.672326 3.405782 39 H 6.185077 5.878847 4.636389 2.673430 3.405574 40 H 3.774798 4.025597 2.684694 4.598869 2.150006 41 H 4.927422 7.185819 6.345008 9.879720 6.994628 42 H 7.640293 10.040527 9.641593 14.004913 10.652590 43 H 6.486265 8.714668 8.629124 13.629435 9.850484 44 H 3.346455 5.072585 4.942864 9.818256 6.063574 45 H 2.568049 3.920135 3.501875 8.053050 4.426056 46 H 2.756482 4.792948 4.176463 8.557178 5.071403 47 H 2.695906 4.495545 4.397019 9.427610 5.582291 48 H 3.437556 5.712111 5.400467 10.232200 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040656 9.090385 9.055527 7.963820 6.747976 27 C 8.745411 9.665204 9.434389 8.229419 7.135651 28 C 10.127251 11.051322 10.803423 9.580433 8.506746 29 C 10.857439 11.880537 11.761681 10.597267 9.443574 30 C 10.304836 11.425004 11.467210 10.398914 9.160037 31 C 8.941165 10.082217 10.179487 9.159727 7.891862 32 H 8.018134 8.471281 8.183222 7.399629 6.885406 33 H 9.083782 10.056207 10.119579 9.224146 8.159463 34 H 5.164911 6.049804 5.881153 4.765419 3.585559 35 H 6.797235 8.069106 8.395335 7.546505 6.170291 36 H 2.925413 4.245395 5.260437 5.277690 4.281525 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335576 9.140755 8.776164 7.516109 6.523494 42 H 11.936934 12.950541 12.805811 11.622165 10.488524 43 H 11.010305 12.182498 12.310675 11.291773 10.020957 44 H 7.008364 8.169299 8.490666 7.734511 6.499912 45 H 5.359791 6.452262 6.740487 6.028828 4.845806 46 H 6.428544 7.414054 7.283390 6.127387 4.895904 47 H 6.782562 7.935638 8.076649 7.110052 5.797921 48 H 7.827483 8.928385 8.918402 7.807372 6.525347 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544930 5.476058 6.264541 7.038988 7.092988 33 H 3.034779 3.512258 3.880213 3.869208 3.431279 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741193 4.020848 4.968503 5.019575 4.063757 36 H 7.287589 8.329537 9.607636 10.007338 9.163357 37 H 8.326134 9.169435 10.532916 11.146701 10.470456 38 H 10.063575 10.683285 12.069455 12.867089 12.364942 39 H 8.202660 8.286468 9.589936 10.701435 10.643096 40 H 5.939755 6.211862 7.563653 8.552673 8.362234 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741295 3.983133 4.909233 4.960297 4.027787 45 H 3.456949 4.471118 5.687875 6.111809 5.415212 46 H 3.349238 3.698011 4.806149 5.522552 5.295042 47 H 4.008991 4.733382 5.660669 5.994460 5.439577 48 H 2.668671 3.179048 3.942080 4.286186 3.916991 31 32 33 34 35 31 C 0.000000 32 H 6.393505 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435483 4.928631 4.897640 0.000000 35 H 2.794236 7.125435 4.732071 3.525411 0.000000 36 H 7.802139 8.839841 8.525085 5.301011 5.200432 37 H 9.088681 8.481748 9.249837 5.693099 6.803291 38 H 11.008807 9.237541 10.896789 7.073201 8.938346 39 H 9.476031 7.437441 9.508647 5.044889 8.090175 40 H 7.149999 6.495972 7.571562 2.796066 5.628835 41 H 3.371672 5.128934 4.093366 3.183356 4.515385 42 H 3.388312 7.799611 4.631022 6.936517 6.026706 43 H 2.134222 7.888181 3.953964 6.557564 4.531534 44 H 2.794349 5.163903 2.704173 3.625317 2.586072 45 H 4.097224 4.597395 3.802843 2.518765 3.093409 46 H 4.291453 7.307737 6.166806 2.638714 3.062679 47 H 4.444620 8.538645 6.761847 3.911814 2.516205 48 H 3.115891 7.775884 5.644754 3.736538 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307169 0.000000 38 H 4.710538 2.465336 0.000000 39 H 6.291967 4.959198 4.300407 0.000000 40 H 4.750656 4.297057 4.959206 2.480372 0.000000 41 H 8.262569 8.872427 10.181851 7.468364 5.552211 42 H 11.069570 12.229812 13.941335 11.687570 9.578374 43 H 9.649606 11.089954 13.089036 11.590417 9.267686 44 H 5.959346 7.005743 8.971361 8.263958 6.072712 45 H 4.826656 5.467027 7.273259 6.602131 4.537983 46 H 5.805925 6.864295 8.441841 6.355412 4.010053 47 H 5.389022 6.971784 8.869936 7.526433 5.130903 48 H 6.710890 8.106937 9.920521 8.073324 5.681920 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476708 5.957372 4.500016 0.000000 45 H 4.551781 7.167041 6.063525 1.778651 0.000000 46 H 3.526535 6.486281 6.131771 4.755636 4.373542 47 H 4.898589 6.915765 6.024323 4.920834 4.846713 48 H 3.518240 5.189456 4.628723 4.444693 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458228621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000002 -0.000007 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3175 2669. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 -0.000003570 -0.000001667 2 9 -0.000001068 -0.000001579 -0.000000401 3 9 0.000001522 0.000003792 0.000001315 4 8 0.000000603 0.000001163 0.000000219 5 7 -0.000002156 0.000000806 0.000001107 6 7 -0.000002715 0.000001657 0.000001596 7 7 -0.000003604 0.000002804 0.000002334 8 7 0.000000667 -0.000001190 -0.000000710 9 7 0.000001172 0.000001299 0.000000239 10 6 -0.000003323 0.000002680 0.000002354 11 6 -0.000002901 0.000001744 0.000001773 12 6 -0.000001866 -0.000000195 0.000000543 13 6 0.000000189 -0.000000011 -0.000000001 14 6 0.000000530 -0.000001438 -0.000000884 15 6 0.000002488 -0.000000973 -0.000001260 16 6 0.000000571 -0.000001968 -0.000001047 17 6 0.000000040 -0.000003428 -0.000001650 18 6 0.000000440 -0.000001864 -0.000001121 19 6 0.000001161 0.000000645 0.000000077 20 6 0.000000549 -0.000001262 -0.000000776 21 6 -0.000000051 -0.000001907 -0.000000834 22 6 -0.000000013 -0.000001213 -0.000000605 23 6 0.000000875 0.000000077 -0.000000326 24 6 0.000001556 0.000000710 -0.000000203 25 6 0.000001313 0.000000073 -0.000000434 26 6 0.000000104 0.000000629 0.000000409 27 6 0.000000849 0.000001963 0.000000587 28 6 0.000001059 0.000002418 0.000000796 29 6 0.000000317 0.000001674 0.000000731 30 6 -0.000000236 0.000000319 0.000000133 31 6 -0.000000410 -0.000000147 0.000000030 32 1 -0.000003489 0.000003590 0.000002783 33 1 -0.000003096 0.000001053 0.000001503 34 1 0.000000634 0.000000676 0.000000197 35 1 0.000000199 -0.000002143 -0.000001065 36 1 -0.000000180 -0.000004204 -0.000001929 37 1 -0.000000626 -0.000003000 -0.000001196 38 1 -0.000000353 -0.000001819 -0.000000724 39 1 0.000002084 0.000001784 0.000000159 40 1 0.000001796 0.000000606 -0.000000256 41 1 0.000001246 0.000002587 0.000000854 42 1 0.000000513 0.000002085 0.000000826 43 1 -0.000000692 -0.000000394 0.000000038 44 1 -0.000002227 -0.000001107 0.000000258 45 1 -0.000001837 -0.000000717 0.000000221 46 1 0.000002872 -0.000000172 -0.000000997 47 1 0.000002938 -0.000001910 -0.000001859 48 1 0.000002584 -0.000000619 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004204 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000058 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 73 77 96 105 108 110 112 164 DE= 3.18D-12 DEPred=-1.28D-11 R=-2.49D-01 Trust test=-2.49D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00177 0.00228 0.00360 0.00426 0.00451 Eigenvalues --- 0.00722 0.00877 0.00926 0.01387 0.01599 Eigenvalues --- 0.01676 0.01823 0.01891 0.02046 0.02106 Eigenvalues --- 0.02150 0.02154 0.02183 0.02199 0.02203 Eigenvalues --- 0.02211 0.02218 0.02232 0.02234 0.02256 Eigenvalues --- 0.02264 0.02279 0.02302 0.02372 0.02405 Eigenvalues --- 0.02514 0.02846 0.03455 0.04329 0.04522 Eigenvalues --- 0.04739 0.05158 0.05195 0.05386 0.05558 Eigenvalues --- 0.05671 0.05843 0.06492 0.06851 0.06980 Eigenvalues --- 0.07506 0.08506 0.08881 0.09499 0.12395 Eigenvalues --- 0.14672 0.15181 0.15654 0.15743 0.15915 Eigenvalues --- 0.15955 0.15975 0.15995 0.15997 0.16006 Eigenvalues --- 0.16010 0.16024 0.16158 0.17263 0.17847 Eigenvalues --- 0.18818 0.19651 0.20211 0.21994 0.22109 Eigenvalues --- 0.22767 0.22832 0.23135 0.23891 0.24296 Eigenvalues --- 0.24417 0.24533 0.24632 0.24915 0.25026 Eigenvalues --- 0.25286 0.25762 0.26005 0.26462 0.28235 Eigenvalues --- 0.29035 0.29628 0.29996 0.30442 0.32378 Eigenvalues --- 0.33311 0.33786 0.34360 0.34498 0.34547 Eigenvalues --- 0.34660 0.34854 0.35110 0.35200 0.35417 Eigenvalues --- 0.35489 0.35506 0.35548 0.35583 0.35701 Eigenvalues --- 0.35866 0.35980 0.36300 0.36368 0.36827 Eigenvalues --- 0.38836 0.39345 0.40704 0.42552 0.42935 Eigenvalues --- 0.43305 0.43645 0.45214 0.45841 0.46210 Eigenvalues --- 0.46536 0.46948 0.47137 0.47631 0.48003 Eigenvalues --- 0.48591 0.49245 0.49840 0.51528 0.53324 Eigenvalues --- 0.53930 0.54187 0.55886 0.60655 0.64510 Eigenvalues --- 0.66377 0.70518 1.29689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.61747115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76607810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 -0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08020 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05505 A83 2.14899 -0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12134 0.00000 0.00000 0.00001 0.00001 3.12135 D3 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 0.00000 0.00000 -3.11142 D5 1.21176 -0.00000 0.00000 0.00000 0.00000 1.21177 D6 -0.90989 0.00000 0.00000 0.00000 0.00000 -0.90989 D7 -3.00711 -0.00000 0.00000 0.00000 0.00000 -3.00711 D8 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00001 0.00001 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D12 -3.07727 -0.00000 0.00000 -0.00001 -0.00001 -3.07727 D13 0.07166 -0.00000 0.00000 -0.00001 -0.00001 0.07166 D14 -1.57958 0.00000 0.00000 0.00001 0.00001 -1.57957 D15 2.56552 0.00000 0.00000 0.00001 0.00001 2.56553 D16 0.51206 0.00000 0.00000 0.00001 0.00001 0.51207 D17 1.48215 0.00000 0.00000 0.00002 0.00002 1.48217 D18 -0.65593 0.00000 0.00000 0.00002 0.00002 -0.65592 D19 -2.70939 0.00000 0.00000 0.00002 0.00002 -2.70937 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12794 -0.00000 0.00000 -0.00001 -0.00001 -3.12795 D28 0.01236 0.00000 0.00000 0.00000 0.00000 0.01236 D29 3.14047 0.00000 0.00000 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0.00000 -3.14037 D85 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 0.00000 0.00000 0.00000 -3.11559 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D90 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D91 0.00729 -0.00000 0.00000 -0.00000 -0.00000 0.00729 D92 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D93 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D95 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.155801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962873 7.941678 6.658597 2 9 0 -2.021695 10.798224 2.891784 3 9 0 2.340155 9.548751 -0.065743 4 8 0 1.107778 8.410807 4.429559 5 7 0 1.137127 11.162252 5.060786 6 7 0 2.176249 10.890417 5.875293 7 7 0 2.718760 12.534275 4.423064 8 7 0 -0.480997 7.355512 6.489420 9 7 0 3.709332 4.232336 12.048014 10 6 0 3.097580 11.737413 5.457419 11 6 0 1.479989 12.138108 4.199630 12 6 0 -0.086315 10.389865 5.134537 13 6 0 -0.045581 9.171308 4.177169 14 6 0 -1.328655 8.303234 4.362004 15 6 0 -1.298326 7.074214 3.443596 16 6 0 -1.460457 7.856828 5.794844 17 6 0 -2.194792 7.253663 8.031964 18 6 0 -0.875203 7.013572 7.768236 19 6 0 2.936696 4.705275 11.327130 20 6 0 0.108122 6.427773 8.697543 21 6 0 -0.141870 6.379964 10.075013 22 6 0 0.780138 5.813309 10.940730 23 6 0 1.975532 5.291978 10.432133 24 6 0 2.241576 5.342720 9.059770 25 6 0 1.310159 5.908448 8.201741 26 6 0 0.055295 9.666600 2.739413 27 6 0 1.169646 9.361767 1.958931 28 6 0 1.256984 9.855260 0.666161 29 6 0 0.273914 10.652384 0.102190 30 6 0 -0.842608 10.962901 0.872029 31 6 0 -0.929581 10.468180 2.162360 32 1 0 4.074030 11.786691 5.917626 33 1 0 0.802440 12.521183 3.448692 34 1 0 0.991273 7.991003 5.300421 35 1 0 -2.195761 8.921224 4.114656 36 1 0 -2.751486 7.047848 8.934003 37 1 0 -1.055131 6.803914 10.478664 38 1 0 0.585972 5.779334 12.006702 39 1 0 3.170541 4.938149 8.674147 40 1 0 1.505554 5.945731 7.136342 41 1 0 1.963371 8.748343 2.365251 42 1 0 0.385678 11.017530 -0.911556 43 1 0 -1.644741 11.582287 0.488378 44 1 0 -0.932468 11.037362 4.898129 45 1 0 -0.174721 10.048375 6.167508 46 1 0 -0.407995 6.477760 3.652724 47 1 0 -2.184024 6.456665 3.607624 48 1 0 -1.277969 7.380593 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820222 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664642 4.225886 4.798063 0.000000 5 N 5.452989 3.849057 5.507445 2.823076 0.000000 6 N 5.976554 5.150977 6.092852 3.062719 1.347996 7 N 7.640059 5.275472 5.404265 4.426996 2.188767 8 N 2.555762 5.212389 7.465880 2.807291 4.376139 9 N 9.344697 12.640890 13.299700 9.070201 10.171595 10 C 7.251174 5.802718 5.989094 4.010252 2.081227 11 C 6.587531 3.970837 5.063404 3.752890 1.345897 12 C 4.073200 2.990384 5.799839 2.416510 1.448734 13 C 4.022445 2.864279 4.882263 1.404386 2.478595 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722826 3.833538 5.628263 2.923686 5.025812 16 C 1.735085 4.170678 7.187053 2.960866 4.267565 17 C 1.717396 6.246224 9.560650 5.022278 5.933519 18 C 2.539891 6.278360 8.839506 4.126892 5.347083 19 C 8.189897 11.526696 12.394058 8.040671 9.175951 20 C 3.985000 7.572569 9.566486 4.811177 6.058065 21 C 4.697756 8.640228 10.910389 6.128384 7.046176 22 C 6.072623 9.873458 11.727303 7.017812 7.956908 23 C 6.756355 10.156447 11.333952 6.819896 8.000901 24 C 6.293370 9.272650 10.048651 5.668995 7.146932 25 C 4.977360 7.950270 9.091973 4.531237 6.123561 26 C 5.238768 2.370164 3.619858 2.354003 2.965823 27 C 6.417260 3.621917 2.346136 2.648048 3.586685 28 C 7.574844 4.073367 1.342717 4.033841 4.586428 29 C 7.798153 3.615651 2.348522 4.944302 5.058930 30 C 6.863503 2.344520 3.606829 4.793038 4.637324 31 C 5.543792 1.354142 4.062138 3.677473 3.626828 32 H 8.053021 6.876820 6.619320 4.733877 3.122419 33 H 6.741878 3.354768 4.852954 4.236806 2.134843 34 H 4.181189 4.770744 5.748197 0.973760 3.183633 35 H 2.831891 2.246962 6.200326 3.357538 4.126197 36 H 2.453792 7.148869 10.638363 6.086181 6.859406 37 H 4.418925 8.628412 11.412563 6.622080 7.290714 38 H 6.772907 10.727111 12.768304 8.038036 8.804847 39 H 7.120561 9.733217 9.916293 5.859255 7.478677 40 H 4.917203 7.348772 8.096193 3.682594 5.626346 41 H 6.584178 4.512205 2.586957 2.259942 3.711542 42 H 8.830678 4.506544 2.587024 5.986982 6.021170 43 H 7.284442 2.556015 4.507961 5.759129 5.368624 44 H 4.099395 2.295435 6.129115 3.358713 2.079730 45 H 3.528899 3.834573 6.740003 2.710517 2.046094 46 H 4.207817 4.674341 5.550703 2.576375 5.129766 47 H 3.481422 4.403171 6.597182 3.915381 5.940056 48 H 4.618350 3.532675 4.883504 3.300185 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464714 6.428675 0.000000 9 N 9.207762 11.315622 7.629617 0.000000 10 C 1.319421 1.359553 5.750853 10.006816 0.000000 11 C 2.202126 1.319630 5.653480 11.360825 2.087867 12 C 2.432790 3.601824 3.346458 10.005911 3.472366 13 C 3.282605 4.360229 2.972072 10.022127 4.254809 14 C 4.611715 5.855510 2.478428 10.051283 5.708334 15 C 5.705194 6.848986 3.166101 10.353208 6.717507 16 C 4.736536 6.420759 1.301190 8.886270 5.995707 17 C 6.081382 8.065483 2.308009 7.753435 7.398750 18 C 5.284365 7.388159 1.381191 6.860739 6.590717 19 C 8.279903 10.440635 6.489053 1.157718 9.161352 20 C 5.670753 7.897846 2.466489 5.386493 6.901271 21 C 6.584490 8.831946 3.731377 4.830817 7.779362 22 C 7.306491 9.560837 4.876783 3.507953 8.398348 23 C 7.221330 9.439924 5.083079 2.596146 8.218906 24 C 6.397038 8.570018 4.250933 3.509539 7.389301 25 C 5.566192 7.756554 2.869542 4.833136 6.686031 26 C 3.978684 4.260550 4.437487 11.381268 4.575077 27 C 4.322953 4.305405 5.222549 11.599598 4.647585 28 C 5.389960 4.840272 6.571124 12.929728 5.466851 29 C 6.083113 5.309307 7.227446 13.990062 6.150517 30 C 5.843921 5.269004 6.685739 13.817500 6.095142 31 C 4.859047 4.763393 5.349148 12.575031 5.355968 32 H 2.099207 2.151594 6.380484 9.735653 1.080589 33 H 3.230347 2.149850 6.130041 12.292410 3.149119 34 H 3.184533 4.939159 1.996284 8.188128 4.300787 35 H 5.108037 6.107517 3.321352 10.945043 6.144379 36 H 6.957272 8.965102 3.350487 7.704955 8.263791 37 H 6.952147 9.151479 4.067918 5.637019 8.172963 38 H 8.139185 10.377359 5.836365 3.485726 9.203260 39 H 6.652195 8.716475 4.893915 3.488760 7.522144 40 H 5.146844 7.227909 2.520392 5.649502 6.236740 41 H 4.117548 4.374756 4.992363 10.825830 4.447750 42 H 7.020230 6.016807 8.302768 15.001200 6.959633 43 H 6.640596 5.952157 7.431853 14.707585 6.870593 44 H 3.261988 3.974657 4.036341 10.907591 4.128458 45 H 2.514256 4.194641 2.729275 9.137424 3.750338 46 H 5.575812 6.859402 2.970290 9.616403 6.573426 47 H 6.619098 7.851087 3.465973 10.531830 7.694374 48 H 6.029978 6.829787 4.171015 11.311896 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756165 2.548381 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214472 4.761986 4.812059 3.914128 4.678565 18 C 6.674035 4.354085 4.270815 3.670322 4.345712 19 C 10.400494 8.933161 8.942112 8.924770 9.257288 20 C 7.397376 5.332072 5.290028 4.937468 5.477220 21 C 8.384914 6.363230 6.525752 6.143770 6.767205 22 C 9.270130 7.443620 7.596297 7.343458 7.881428 23 C 9.271416 7.635717 7.632737 7.538686 7.920489 24 C 8.389176 6.804424 6.612788 6.601530 6.860786 25 C 7.406376 5.607225 5.355508 5.238504 5.550057 26 C 3.204738 2.505950 1.524018 2.531182 3.008094 27 C 3.581217 3.566357 2.536461 3.624467 3.678046 28 C 4.212663 4.696450 3.806789 4.770070 4.688067 29 C 4.522279 5.052050 4.347542 5.121792 5.142008 30 C 4.224748 4.366844 3.843047 4.414747 4.684285 31 C 3.570036 3.090480 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180793 6.613882 7.562438 33 H 1.081539 2.859104 3.531498 4.813189 5.838040 34 H 4.318457 2.635005 1.931290 2.521940 3.087161 35 H 4.885356 2.765289 2.165576 1.093144 2.160361 36 H 8.138208 5.719105 5.870135 4.950114 5.679519 37 H 8.620135 6.508251 6.806804 6.303674 7.044457 38 H 10.108593 8.302747 8.556047 8.275100 8.863074 39 H 8.643997 7.270292 6.963181 7.082453 7.203624 40 H 6.853501 5.127533 4.644037 4.613840 4.771958 41 H 3.884471 3.816379 2.738217 3.875897 3.821545 42 H 5.345787 6.096884 5.430437 6.173878 6.111708 43 H 4.883264 5.043546 4.687997 5.084985 5.401486 44 H 2.742170 1.091383 2.188267 2.814222 4.237459 45 H 3.313246 1.091540 2.178847 2.763499 4.186624 46 H 5.991922 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761375 10.327928 6.781748 27 C 4.888407 7.255707 6.591165 10.609832 7.425904 28 C 6.138535 8.540382 7.941088 11.958263 8.807420 29 C 6.574914 8.973691 8.563275 12.979129 9.578879 30 C 5.853507 8.176278 7.947071 12.757357 9.094501 31 C 4.505101 6.810736 6.585068 11.495746 7.753085 32 H 6.788921 8.019781 7.120556 8.983469 7.223182 33 H 5.690460 7.598457 7.197688 11.301029 8.072308 34 H 2.504683 4.260987 3.244875 7.134557 3.842406 35 H 2.120530 4.257472 4.328009 9.804903 5.703335 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817788 2.736319 2.724473 4.588994 2.160332 38 H 6.862290 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774802 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879729 6.994635 42 H 7.640292 10.040522 9.641592 14.004917 10.652591 43 H 6.486262 8.714656 8.629118 13.629432 9.850479 44 H 3.346441 5.072549 4.942840 9.818238 6.063554 45 H 2.568049 3.920114 3.501861 8.053032 4.426041 46 H 2.756480 4.792954 4.176460 8.557170 5.071397 47 H 2.695911 4.495565 4.397027 9.427614 5.582297 48 H 3.437557 5.712120 5.400467 10.232193 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040639 9.090371 9.055527 7.963835 6.747993 27 C 8.745400 9.665195 9.434394 8.229440 7.135673 28 C 10.127240 11.051313 10.803429 9.580455 8.506769 29 C 10.857424 11.880525 11.761683 10.597286 9.443593 30 C 10.304818 11.424988 11.467209 10.398929 9.160053 31 C 8.941145 10.082199 10.179484 9.159740 7.891876 32 H 8.018128 8.471280 8.183261 7.399710 6.885485 33 H 9.083745 10.056177 10.119585 9.224187 8.159504 34 H 5.164900 6.049795 5.881154 4.765434 3.585579 35 H 6.797230 8.069102 8.395334 7.546509 6.170296 36 H 2.925418 4.245398 5.260434 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335568 9.140750 8.776172 7.516132 6.523519 42 H 11.936919 12.950529 12.805814 11.622184 10.488544 43 H 11.010285 12.182480 12.310671 11.291785 10.020970 44 H 7.008318 8.169258 8.490647 7.734517 6.499921 45 H 5.359749 6.452223 6.740469 6.028835 4.845819 46 H 6.428545 7.414053 7.283383 6.127372 4.895888 47 H 6.782580 7.935654 8.076652 7.110042 5.797909 48 H 7.827485 8.928384 8.918396 7.807361 6.525337 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476036 6.264509 7.038951 7.092955 33 H 3.034789 3.512284 3.880236 3.869215 3.431270 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287581 8.329535 9.607633 10.007331 9.163345 37 H 8.326105 9.169411 10.532892 11.146672 10.470424 38 H 10.063553 10.683268 12.069437 12.867067 12.364917 39 H 8.202687 8.286502 9.589970 10.701467 10.643122 40 H 5.939790 6.211902 7.563693 8.552709 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983139 4.909239 4.960303 4.027791 45 H 3.456949 4.471116 5.687873 6.111807 5.415213 46 H 3.349250 3.698024 4.806165 5.522570 5.295059 47 H 4.008992 4.733383 5.660670 5.994463 5.439581 48 H 2.668673 3.179044 3.942079 4.286193 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978147 4.163943 0.000000 34 H 4.435483 4.928649 4.897661 0.000000 35 H 2.794234 7.125439 4.732062 3.525413 0.000000 36 H 7.802126 8.839844 8.525047 5.301011 5.200431 37 H 9.088648 8.481711 9.249769 5.693079 6.803282 38 H 11.008781 9.237518 10.896739 7.073186 8.938339 39 H 9.476055 7.437555 9.508716 5.044914 8.090182 40 H 7.150030 6.496088 7.571638 2.796110 5.628844 41 H 3.371672 5.128919 4.093400 3.183357 4.515383 42 H 3.388311 7.799570 4.631029 6.936517 6.026701 43 H 2.134222 7.888147 3.953944 6.557565 4.531530 44 H 2.794353 5.163903 2.704163 3.625317 2.586073 45 H 4.097226 4.597398 3.802839 2.518762 3.093424 46 H 4.291467 7.307741 6.166825 2.638704 3.062679 47 H 4.444623 8.538649 6.761849 3.911811 2.516202 48 H 3.115902 7.775871 5.644762 3.736524 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872408 10.181838 7.468401 5.552256 42 H 11.069563 12.229783 13.941313 11.687602 9.578410 43 H 9.649591 11.089919 13.089008 11.590441 9.267716 44 H 5.959306 7.005675 8.971306 8.263981 6.072747 45 H 4.826632 5.466965 7.273208 6.602153 4.538023 46 H 5.805933 6.864300 8.441843 6.355392 4.010027 47 H 5.389047 6.971812 8.869958 7.526414 5.130876 48 H 6.710903 8.106941 9.920523 8.073309 5.681904 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526544 6.486300 6.131788 4.755636 4.373539 47 H 4.898588 6.915768 6.024328 4.920831 4.846719 48 H 3.518229 5.189464 4.628739 4.444697 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461212421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000020 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1611 1394. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 -0.000003734 -0.000001828 2 9 -0.000001082 -0.000001462 -0.000000407 3 9 0.000001679 0.000003742 0.000001196 4 8 0.000000589 0.000001104 0.000000313 5 7 -0.000002458 0.000000911 0.000001459 6 7 -0.000002758 0.000001829 0.000001495 7 7 -0.000003052 0.000002668 0.000002297 8 7 0.000000431 -0.000001015 -0.000000816 9 7 0.000001136 0.000001288 0.000000151 10 6 -0.000003280 0.000002881 0.000002403 11 6 -0.000003345 0.000001288 0.000001884 12 6 -0.000001535 -0.000000315 0.000000288 13 6 -0.000000243 0.000000183 -0.000000054 14 6 0.000000787 -0.000001293 -0.000000886 15 6 0.000002361 -0.000000968 -0.000001204 16 6 0.000000723 -0.000001956 -0.000000974 17 6 -0.000000030 -0.000003350 -0.000001531 18 6 0.000000559 -0.000001981 -0.000001150 19 6 0.000001181 0.000000650 0.000000152 20 6 0.000000623 -0.000001288 -0.000000733 21 6 -0.000000043 -0.000002026 -0.000000958 22 6 0.000000160 -0.000001370 -0.000000678 23 6 0.000000806 0.000000093 -0.000000253 24 6 0.000001474 0.000000810 -0.000000087 25 6 0.000001291 0.000000196 -0.000000401 26 6 0.000000223 0.000000475 0.000000102 27 6 0.000000661 0.000002001 0.000000801 28 6 0.000000807 0.000002478 0.000001040 29 6 0.000000493 0.000001624 0.000000537 30 6 -0.000000349 0.000000308 0.000000299 31 6 -0.000000242 -0.000000400 0.000000136 32 1 -0.000003464 0.000003607 0.000002798 33 1 -0.000003030 0.000001196 0.000001420 34 1 0.000000650 0.000000760 0.000000098 35 1 0.000000272 -0.000002134 -0.000001037 36 1 -0.000000172 -0.000004213 -0.000001920 37 1 -0.000000677 -0.000003034 -0.000001219 38 1 -0.000000342 -0.000001895 -0.000000775 39 1 0.000002099 0.000001847 0.000000220 40 1 0.000001789 0.000000679 -0.000000247 41 1 0.000001235 0.000002647 0.000000821 42 1 0.000000509 0.000002098 0.000000805 43 1 -0.000000748 -0.000000370 0.000000030 44 1 -0.000002274 -0.000001094 0.000000229 45 1 -0.000001805 -0.000000706 0.000000171 46 1 0.000002889 -0.000000160 -0.000001025 47 1 0.000002933 -0.000001952 -0.000001863 48 1 0.000002602 -0.000000648 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000101 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 73 76 77 96 105 108 110 112 165 DE= 2.18D-11 DEPred=-2.16D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00125 0.00194 0.00254 0.00416 0.00529 Eigenvalues --- 0.00720 0.00857 0.00936 0.01365 0.01571 Eigenvalues --- 0.01706 0.01826 0.01893 0.02048 0.02106 Eigenvalues --- 0.02150 0.02154 0.02176 0.02189 0.02202 Eigenvalues --- 0.02209 0.02216 0.02232 0.02234 0.02253 Eigenvalues --- 0.02266 0.02278 0.02294 0.02375 0.02410 Eigenvalues --- 0.02511 0.02879 0.03486 0.04359 0.04502 Eigenvalues --- 0.04909 0.04952 0.05168 0.05504 0.05562 Eigenvalues --- 0.05668 0.05818 0.06665 0.06802 0.07231 Eigenvalues --- 0.07564 0.08284 0.08768 0.09583 0.12361 Eigenvalues --- 0.14359 0.15185 0.15642 0.15757 0.15913 Eigenvalues --- 0.15948 0.15971 0.15992 0.16000 0.16007 Eigenvalues --- 0.16010 0.16024 0.16148 0.17024 0.17798 Eigenvalues --- 0.18774 0.19381 0.20368 0.21940 0.22022 Eigenvalues --- 0.22584 0.22846 0.23255 0.23841 0.24161 Eigenvalues --- 0.24302 0.24510 0.24624 0.24911 0.24996 Eigenvalues --- 0.25257 0.25675 0.26003 0.26609 0.28096 Eigenvalues --- 0.28815 0.29502 0.30029 0.30425 0.31628 Eigenvalues --- 0.32838 0.33659 0.34315 0.34522 0.34556 Eigenvalues --- 0.34645 0.34860 0.35105 0.35248 0.35426 Eigenvalues --- 0.35476 0.35498 0.35568 0.35591 0.35638 Eigenvalues --- 0.35888 0.35943 0.36023 0.36403 0.36733 Eigenvalues --- 0.38703 0.39985 0.40330 0.42577 0.43140 Eigenvalues --- 0.43368 0.44854 0.45251 0.45843 0.46165 Eigenvalues --- 0.46609 0.46969 0.47094 0.47672 0.48048 Eigenvalues --- 0.48326 0.48907 0.50346 0.51515 0.53261 Eigenvalues --- 0.53485 0.54129 0.55881 0.60649 0.64753 Eigenvalues --- 0.67000 0.80137 1.30386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.19943218D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41581 0.58419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 -0.00000 0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 -0.00000 0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -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 0.000022 0.000004 NO Predicted change in Energy=-4.320574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962880 7.941662 6.658594 2 9 0 -2.021695 10.798231 2.891784 3 9 0 2.340147 9.548740 -0.065747 4 8 0 1.107773 8.410808 4.429557 5 7 0 1.137134 11.162249 5.060786 6 7 0 2.176249 10.890411 5.875303 7 7 0 2.718785 12.534250 4.423063 8 7 0 -0.480998 7.355523 6.489425 9 7 0 3.709339 4.232349 12.048015 10 6 0 3.097591 11.737395 5.457428 11 6 0 1.480012 12.138094 4.199624 12 6 0 -0.086313 10.389870 5.134535 13 6 0 -0.045584 9.171311 4.177168 14 6 0 -1.328660 8.303242 4.362007 15 6 0 -1.298339 7.074222 3.443598 16 6 0 -1.460459 7.856833 5.794847 17 6 0 -2.194798 7.253648 8.031960 18 6 0 -0.875204 7.013572 7.768237 19 6 0 2.936702 4.705286 11.327131 20 6 0 0.108123 6.427776 8.697544 21 6 0 -0.141884 6.379935 10.075011 22 6 0 0.780125 5.813283 10.940727 23 6 0 1.975536 5.291987 10.432134 24 6 0 2.241596 5.342763 9.059776 25 6 0 1.310176 5.908487 8.201746 26 6 0 0.055290 9.666600 2.739411 27 6 0 1.169640 9.361763 1.958928 28 6 0 1.256977 9.855253 0.666157 29 6 0 0.273909 10.652379 0.102186 30 6 0 -0.842611 10.962901 0.872026 31 6 0 -0.929583 10.468183 2.162359 32 1 0 4.074038 11.786667 5.917641 33 1 0 0.802472 12.521169 3.448678 34 1 0 0.991271 7.991009 5.300422 35 1 0 -2.195764 8.921236 4.114664 36 1 0 -2.751494 7.047823 8.933997 37 1 0 -1.055159 6.803857 10.478659 38 1 0 0.585947 5.779283 12.006696 39 1 0 3.170574 4.938219 8.674156 40 1 0 1.505584 5.945794 7.136351 41 1 0 1.963364 8.748338 2.365248 42 1 0 0.385673 11.017523 -0.911561 43 1 0 -1.644743 11.582289 0.488375 44 1 0 -0.932461 11.037372 4.898124 45 1 0 -0.174723 10.048382 6.167506 46 1 0 -0.408009 6.477766 3.652721 47 1 0 -2.184038 6.456676 3.607630 48 1 0 -1.277987 7.380603 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820236 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664646 4.225886 4.798061 0.000000 5 N 5.453006 3.849063 5.507449 2.823073 0.000000 6 N 5.976563 5.150983 6.092866 3.062720 1.347996 7 N 7.640077 5.275484 5.404262 4.426983 2.188767 8 N 2.555761 5.212390 7.465878 2.807289 4.376131 9 N 9.344698 12.640892 13.299697 9.070202 10.171584 10 C 7.251185 5.802728 5.989106 4.010246 2.081228 11 C 6.587553 3.970848 5.063395 3.752878 1.345897 12 C 4.073219 2.990384 5.799839 2.416510 1.448734 13 C 4.022452 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439742 3.839577 15 C 3.722814 3.833534 5.628261 2.923689 5.025812 16 C 1.735085 4.170682 7.187052 2.960866 4.267565 17 C 1.717396 6.246235 9.560650 5.022281 5.933532 18 C 2.539891 6.278366 8.839506 4.126894 5.347085 19 C 8.189899 11.526698 12.394055 8.040671 9.175941 20 C 3.985000 7.572573 9.566484 4.811177 6.058061 21 C 4.697756 8.640242 10.910397 6.128396 7.046194 22 C 6.072623 9.873470 11.727309 7.017822 7.956921 23 C 6.756356 10.156450 11.333949 6.819897 8.000892 24 C 6.293371 9.272643 10.048638 5.668984 7.146899 25 C 4.977362 7.950262 9.091959 4.531223 6.123527 26 C 5.238774 2.370164 3.619858 2.354003 2.965828 27 C 6.417263 3.621917 2.346136 2.648047 3.586688 28 C 7.574848 4.073366 1.342717 4.033840 4.586433 29 C 7.798158 3.615651 2.348522 4.944301 5.058937 30 C 6.863511 2.344520 3.606829 4.793037 4.637332 31 C 5.543801 1.354142 4.062138 3.677473 3.626835 32 H 8.053030 6.876829 6.619337 4.733872 3.122419 33 H 6.741907 3.354782 4.852933 4.236791 2.134843 34 H 4.181193 4.770744 5.748196 0.973760 3.183624 35 H 2.831892 2.246964 6.200329 3.357537 4.126197 36 H 2.453791 7.148881 10.638363 6.086185 6.859423 37 H 4.418925 8.628435 11.412580 6.622099 7.290752 38 H 6.772906 10.727128 12.768317 8.038051 8.804873 39 H 7.120563 9.733203 9.916271 5.859235 7.478627 40 H 4.917205 7.348755 8.096168 3.682564 5.626288 41 H 6.584179 4.512205 2.586957 2.259941 3.711542 42 H 8.830683 4.506544 2.587024 5.986981 6.021177 43 H 7.284452 2.556015 4.507962 5.759128 5.368633 44 H 4.099423 2.295435 6.129111 3.358713 2.079731 45 H 3.528916 3.834571 6.740004 2.710519 2.046093 46 H 4.207806 4.674337 5.550697 2.576377 5.129765 47 H 3.481402 4.403169 6.597182 3.915382 5.940056 48 H 4.618338 3.532669 4.883505 3.300189 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464699 6.428661 0.000000 9 N 9.207743 11.315594 7.629618 0.000000 10 C 1.319421 1.359553 5.750836 10.006787 0.000000 11 C 2.202126 1.319630 5.653471 11.360807 2.087867 12 C 2.432790 3.601824 3.346455 10.005911 3.472366 13 C 3.282608 4.360225 2.972071 10.022128 4.254809 14 C 4.611713 5.855508 2.478429 10.051285 5.708332 15 C 5.705195 6.848982 3.166107 10.353216 6.717506 16 C 4.736531 6.420757 1.301190 8.886271 5.995702 17 C 6.081387 8.065494 2.308009 7.753436 7.398755 18 C 5.284359 7.388156 1.381191 6.860739 6.590709 19 C 8.279884 10.440610 6.489055 1.157718 9.161324 20 C 5.670741 7.897834 2.466489 5.386494 6.901255 21 C 6.584503 8.831961 3.731380 4.830817 7.779373 22 C 7.306498 9.560845 4.876785 3.507953 8.398353 23 C 7.221312 9.439902 5.083080 2.596146 8.218880 24 C 6.396994 8.569966 4.250932 3.509539 7.389246 25 C 5.566146 7.756505 2.869540 4.833136 6.685978 26 C 3.978693 4.260552 4.437486 11.381268 4.575084 27 C 4.322965 4.305402 5.222548 11.599597 4.647593 28 C 5.389974 4.840273 6.571123 12.929726 5.466863 29 C 6.083128 5.309316 7.227445 13.990061 6.150533 30 C 5.843933 5.269017 6.685739 13.817500 6.095157 31 C 4.859057 4.763403 5.349148 12.575032 5.355979 32 H 2.099207 2.151594 6.380465 9.735616 1.080589 33 H 3.230347 2.149850 6.130035 12.292396 3.149119 34 H 3.184524 4.939140 1.996283 8.188128 4.300772 35 H 5.108034 6.107519 3.321351 10.945043 6.144378 36 H 6.957280 8.965119 3.350487 7.704957 8.263801 37 H 6.952180 9.151520 4.067922 5.637018 8.172998 38 H 8.139206 10.377384 5.836368 3.485727 9.203281 39 H 6.652131 8.716399 4.893913 3.488760 7.522065 40 H 5.146773 7.227831 2.520388 5.649502 6.236658 41 H 4.117558 4.374745 4.992361 10.825828 4.447753 42 H 7.020246 6.016817 8.302768 15.001199 6.959650 43 H 6.640608 5.952174 7.431853 14.707586 6.870609 44 H 3.261987 3.974661 4.036344 10.907594 4.128459 45 H 2.514253 4.194641 2.729272 9.137427 3.750335 46 H 5.575814 6.859393 2.970299 9.616414 6.573423 47 H 6.619098 7.851084 3.465979 10.531839 7.694371 48 H 6.029984 6.829785 4.171021 11.311906 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756164 2.548380 1.560126 0.000000 15 C 5.825256 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956445 2.519248 1.506547 2.483371 17 C 7.214488 4.762003 4.812066 3.914128 4.678557 18 C 6.674037 4.354093 4.270818 3.670323 4.345713 19 C 10.400477 8.933161 8.942113 8.924772 9.257296 20 C 7.397371 5.332075 5.290030 4.937469 5.477223 21 C 8.384933 6.363251 6.525765 6.143774 6.767204 22 C 9.270143 7.443637 7.596308 7.343462 7.881429 23 C 9.271403 7.635718 7.632738 7.538688 7.920496 24 C 8.389136 6.804408 6.612778 6.601530 6.860798 25 C 7.406337 5.607206 5.355496 5.238502 5.550069 26 C 3.204737 2.505950 1.524018 2.531182 3.008092 27 C 3.581210 3.566356 2.536460 3.624467 3.678044 28 C 4.212659 4.696450 3.806789 4.770070 4.688065 29 C 4.522282 5.052050 4.347541 5.121792 5.142004 30 C 4.224756 4.366844 3.843046 4.414747 4.684281 31 C 3.570043 3.090480 2.553974 3.112023 3.646440 32 H 3.131142 4.457894 5.180794 6.613879 7.562438 33 H 1.081539 2.859106 3.531493 4.813190 5.838035 34 H 4.318441 2.635002 1.931290 2.521942 3.087168 35 H 4.885359 2.765286 2.165576 1.093144 2.160361 36 H 8.138230 5.719124 5.870142 4.950113 5.679509 37 H 8.620177 6.508288 6.806825 6.303680 7.044453 38 H 10.108621 8.302774 8.556063 8.275105 8.863073 39 H 8.643936 7.270263 6.963164 7.082451 7.203640 40 H 6.853437 5.127496 4.644012 4.613836 4.771976 41 H 3.884457 3.816379 2.738217 3.875897 3.821545 42 H 5.345790 6.096884 5.430437 6.173879 6.111704 43 H 4.883276 5.043547 4.687996 5.084986 5.401481 44 H 2.742174 1.091383 2.188267 2.814225 4.237460 45 H 3.313247 1.091540 2.178847 2.763496 4.186623 46 H 5.991914 4.195690 2.767956 2.164035 1.091870 47 H 6.786327 4.711890 3.502371 2.170383 1.092123 48 H 5.787552 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715895 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402924 3.774322 2.455156 2.420963 23 C 6.315769 5.196213 4.264613 1.438429 2.790350 24 C 5.539451 4.938570 3.764853 2.455698 2.420779 25 C 4.155194 3.758075 2.486972 3.723078 1.400146 26 C 3.861146 6.236691 5.761377 10.327928 6.781749 27 C 4.888406 7.255709 6.591165 10.609831 7.425903 28 C 6.138535 8.540384 7.941088 11.958261 8.807420 29 C 6.574915 8.973696 8.563277 12.979129 9.578880 30 C 5.853509 8.176284 7.947074 12.757358 9.094503 31 C 4.505103 6.810743 6.585071 11.495747 7.753088 32 H 6.788913 8.019783 7.120544 8.983434 7.223161 33 H 5.690465 7.598478 7.197694 11.301017 8.072307 34 H 2.504684 4.260990 3.244877 7.134557 3.842407 35 H 2.120529 4.257472 4.328009 9.804904 5.703335 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817792 2.736315 2.724473 4.588993 2.160332 38 H 6.862293 5.069992 4.650051 2.672326 3.405782 39 H 6.185078 5.878847 4.636389 2.673430 3.405574 40 H 3.774800 4.025596 2.684694 4.598869 2.150006 41 H 4.927423 7.185821 6.345011 9.879727 6.994633 42 H 7.640293 10.040526 9.641593 14.004916 10.652592 43 H 6.486265 8.714664 8.629122 13.629433 9.850482 44 H 3.346450 5.072573 4.942853 9.818242 6.063562 45 H 2.568050 3.920131 3.501869 8.053035 4.426046 46 H 2.756480 4.792948 4.176462 8.557181 5.071403 47 H 2.695909 4.495551 4.397025 9.427621 5.582299 48 H 3.437556 5.712113 5.400468 10.232202 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040651 9.090381 9.055527 7.963825 6.747982 27 C 8.745410 9.665203 9.434393 8.229428 7.135660 28 C 10.127249 11.051321 10.803427 9.580442 8.506756 29 C 10.857435 11.880534 11.761683 10.597275 9.443582 30 C 10.304830 11.424998 11.467209 10.398920 9.160043 31 C 8.941158 10.082210 10.179485 9.159731 7.891866 32 H 8.018134 8.471280 8.183229 7.399646 6.885425 33 H 9.083768 10.056194 10.119575 9.224153 8.159472 34 H 5.164910 6.049803 5.881154 4.765424 3.585566 35 H 6.797233 8.069104 8.395334 7.546507 6.170293 36 H 2.925414 4.245396 5.260436 5.277688 4.281523 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335576 9.140757 8.776170 7.516119 6.523505 42 H 11.936930 12.950538 12.805813 11.622173 10.488533 43 H 11.010297 12.182491 12.310673 11.291777 10.020961 44 H 7.008344 8.169279 8.490652 7.734505 6.499908 45 H 5.359774 6.452243 6.740472 6.028820 4.845801 46 H 6.428546 7.414057 7.283393 6.127388 4.895904 47 H 6.782573 7.935650 8.076659 7.110058 5.797926 48 H 7.827485 8.928387 8.918404 7.807372 6.525347 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544922 5.476047 6.264525 7.038971 7.092973 33 H 3.034782 3.512266 3.880219 3.869207 3.431273 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741192 4.020847 4.968502 5.019574 4.063756 36 H 7.287587 8.329537 9.607636 10.007336 9.163353 37 H 8.326125 9.169429 10.532909 11.146692 10.470445 38 H 10.063568 10.683282 12.069451 12.867082 12.364933 39 H 8.202669 8.286481 9.589949 10.701447 10.643105 40 H 5.939767 6.211877 7.563669 8.552686 8.362245 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983135 4.909235 4.960300 4.027789 45 H 3.456949 4.471117 5.687873 6.111807 5.415212 46 H 3.349245 3.698019 4.806158 5.522563 5.295052 47 H 4.008991 4.733382 5.660669 5.994462 5.439579 48 H 2.668671 3.179045 3.942079 4.286190 3.916998 31 32 33 34 35 31 C 0.000000 32 H 6.393495 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928634 4.897647 0.000000 35 H 2.794236 7.125437 4.732069 3.525413 0.000000 36 H 7.802134 8.839849 8.525075 5.301014 5.200431 37 H 9.088669 8.481742 9.249815 5.693096 6.803287 38 H 11.008797 9.237535 10.896769 7.073199 8.938343 39 H 9.476038 7.437464 9.508662 5.044896 8.090178 40 H 7.150010 6.496000 7.571581 2.796079 5.628839 41 H 3.371672 5.128926 4.093378 3.183356 4.515384 42 H 3.388312 7.799591 4.631021 6.936517 6.026705 43 H 2.134222 7.888165 3.953953 6.557564 4.531533 44 H 2.794351 5.163903 2.704170 3.625316 2.586074 45 H 4.097225 4.597395 3.802842 2.518761 3.093417 46 H 4.291462 7.307738 6.166815 2.638713 3.062679 47 H 4.444621 8.538646 6.761847 3.911817 2.516203 48 H 3.115897 7.775875 5.644755 3.736532 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307174 0.000000 38 H 4.710540 2.465336 0.000000 39 H 6.291965 4.959199 4.300408 0.000000 40 H 4.750653 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872424 10.181851 7.468379 5.552228 42 H 11.069568 12.229803 13.941329 11.687583 9.578388 43 H 9.649601 11.089941 13.089025 11.590425 9.267697 44 H 5.959333 7.005717 8.971336 8.263957 6.072717 45 H 4.826652 5.467006 7.273237 6.602126 4.537986 46 H 5.805925 6.864297 8.441845 6.355413 4.010051 47 H 5.389030 6.971796 8.869949 7.526438 5.130905 48 H 6.710894 8.106939 9.920524 8.073324 5.681919 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957374 4.500018 0.000000 45 H 4.551779 7.167040 6.063526 1.778651 0.000000 46 H 3.526541 6.486292 6.131781 4.755637 4.373541 47 H 4.898588 6.915766 6.024325 4.920833 4.846717 48 H 3.518233 5.189460 4.628732 4.444695 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363023 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459931100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000008 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 2002 59. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2185 1138. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 -0.000003661 -0.000001731 2 9 -0.000001048 -0.000001563 -0.000000399 3 9 0.000001553 0.000003785 0.000001303 4 8 0.000000606 0.000001116 0.000000342 5 7 -0.000002354 0.000000983 0.000001123 6 7 -0.000002521 0.000001641 0.000001666 7 7 -0.000003735 0.000002768 0.000002367 8 7 0.000000765 -0.000001245 -0.000000692 9 7 0.000001245 0.000001229 0.000000268 10 6 -0.000003177 0.000002674 0.000002408 11 6 -0.000003012 0.000001647 0.000001594 12 6 -0.000001767 -0.000000239 0.000000438 13 6 0.000000061 -0.000000056 0.000000093 14 6 0.000000680 -0.000001344 -0.000000869 15 6 0.000002388 -0.000000997 -0.000001267 16 6 0.000000376 -0.000001835 -0.000001105 17 6 0.000000128 -0.000003369 -0.000001604 18 6 0.000000406 -0.000001928 -0.000001010 19 6 0.000001037 0.000000747 0.000000021 20 6 0.000000523 -0.000001243 -0.000000803 21 6 -0.000000048 -0.000001906 -0.000000916 22 6 -0.000000023 -0.000001220 -0.000000574 23 6 0.000000922 0.000000033 -0.000000299 24 6 0.000001492 0.000000750 -0.000000302 25 6 0.000001341 0.000000058 -0.000000362 26 6 0.000000122 0.000000639 0.000000241 27 6 0.000000826 0.000001947 0.000000655 28 6 0.000001038 0.000002424 0.000000773 29 6 0.000000317 0.000001684 0.000000702 30 6 -0.000000276 0.000000292 0.000000225 31 6 -0.000000424 -0.000000187 -0.000000029 32 1 -0.000003460 0.000003589 0.000002824 33 1 -0.000003020 0.000001081 0.000001566 34 1 0.000000598 0.000000718 0.000000126 35 1 0.000000247 -0.000002121 -0.000001068 36 1 -0.000000165 -0.000004207 -0.000001927 37 1 -0.000000617 -0.000002988 -0.000001193 38 1 -0.000000339 -0.000001821 -0.000000731 39 1 0.000002077 0.000001778 0.000000186 40 1 0.000001792 0.000000604 -0.000000258 41 1 0.000001238 0.000002608 0.000000852 42 1 0.000000525 0.000002092 0.000000812 43 1 -0.000000701 -0.000000398 0.000000052 44 1 -0.000002234 -0.000001119 0.000000239 45 1 -0.000001884 -0.000000741 0.000000247 46 1 0.000002913 -0.000000170 -0.000000997 47 1 0.000002966 -0.000001903 -0.000001847 48 1 0.000002591 -0.000000627 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000049 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 73 77 96 105 108 110 112 166 DE= -5.91D-12 DEPred=-4.32D-11 R= 1.37D-01 Trust test= 1.37D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00179 0.00203 0.00278 0.00406 0.00440 Eigenvalues --- 0.00725 0.00850 0.00943 0.01351 0.01574 Eigenvalues --- 0.01681 0.01825 0.01886 0.02045 0.02106 Eigenvalues --- 0.02150 0.02154 0.02181 0.02193 0.02203 Eigenvalues --- 0.02211 0.02218 0.02231 0.02234 0.02256 Eigenvalues --- 0.02265 0.02280 0.02301 0.02358 0.02397 Eigenvalues --- 0.02513 0.02841 0.03454 0.04251 0.04503 Eigenvalues --- 0.04704 0.05055 0.05176 0.05407 0.05559 Eigenvalues --- 0.05669 0.05789 0.06542 0.06863 0.07021 Eigenvalues --- 0.07517 0.08508 0.08923 0.09503 0.12384 Eigenvalues --- 0.14704 0.15088 0.15642 0.15740 0.15914 Eigenvalues --- 0.15958 0.15970 0.15994 0.15997 0.16006 Eigenvalues --- 0.16010 0.16025 0.16158 0.17131 0.17830 Eigenvalues --- 0.18798 0.19534 0.20333 0.21992 0.22083 Eigenvalues --- 0.22683 0.22811 0.23168 0.23811 0.24255 Eigenvalues --- 0.24401 0.24504 0.24632 0.24916 0.25024 Eigenvalues --- 0.25282 0.25795 0.26024 0.26443 0.28342 Eigenvalues --- 0.28989 0.29654 0.29997 0.30435 0.32169 Eigenvalues --- 0.33147 0.33598 0.34255 0.34492 0.34553 Eigenvalues --- 0.34653 0.34872 0.35124 0.35231 0.35416 Eigenvalues --- 0.35465 0.35500 0.35555 0.35581 0.35665 Eigenvalues --- 0.35865 0.35979 0.36262 0.36387 0.37016 Eigenvalues --- 0.38800 0.39270 0.41276 0.42551 0.42765 Eigenvalues --- 0.43378 0.43768 0.45166 0.45840 0.46182 Eigenvalues --- 0.46562 0.46962 0.47137 0.47661 0.48008 Eigenvalues --- 0.48624 0.49184 0.49889 0.51506 0.53343 Eigenvalues --- 0.53943 0.54147 0.55889 0.60523 0.64483 Eigenvalues --- 0.66255 0.75495 1.29849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-5.75400863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68014 0.31986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 0.00000 2.49374 R13 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-0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 -0.00000 0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 0.00000 -0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 -0.00000 0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.035101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941668 6.658595 2 9 0 -2.021697 10.798227 2.891781 3 9 0 2.340150 9.548744 -0.065745 4 8 0 1.107775 8.410811 4.429559 5 7 0 1.137130 11.162252 5.060787 6 7 0 2.176246 10.890416 5.875303 7 7 0 2.718778 12.534258 4.423064 8 7 0 -0.480997 7.355520 6.489424 9 7 0 3.709336 4.232339 12.048013 10 6 0 3.097586 11.737402 5.457428 11 6 0 1.480006 12.138099 4.199626 12 6 0 -0.086315 10.389871 5.134535 13 6 0 -0.045584 9.171312 4.177168 14 6 0 -1.328658 8.303240 4.362007 15 6 0 -1.298333 7.074220 3.443598 16 6 0 -1.460458 7.856832 5.794847 17 6 0 -2.194795 7.253654 8.031962 18 6 0 -0.875203 7.013573 7.768237 19 6 0 2.936700 4.705279 11.327130 20 6 0 0.108123 6.427775 8.697544 21 6 0 -0.141878 6.379947 10.075012 22 6 0 0.780131 5.813293 10.940728 23 6 0 1.975535 5.291982 10.432133 24 6 0 2.241588 5.342745 9.059772 25 6 0 1.310170 5.908471 8.201744 26 6 0 0.055292 9.666600 2.739411 27 6 0 1.169642 9.361765 1.958929 28 6 0 1.256980 9.855255 0.666158 29 6 0 0.273910 10.652378 0.102186 30 6 0 -0.842612 10.962898 0.872025 31 6 0 -0.929584 10.468180 2.162357 32 1 0 4.074033 11.786675 5.917641 33 1 0 0.802464 12.521174 3.448681 34 1 0 0.991272 7.991011 5.300423 35 1 0 -2.195763 8.921232 4.114661 36 1 0 -2.751490 7.047831 8.934000 37 1 0 -1.055147 6.803880 10.478661 38 1 0 0.585958 5.779302 12.006699 39 1 0 3.170560 4.938190 8.674152 40 1 0 1.505572 5.945769 7.136347 41 1 0 1.963367 8.748342 2.365251 42 1 0 0.385674 11.017522 -0.911561 43 1 0 -1.644744 11.582284 0.488373 44 1 0 -0.932465 11.037371 4.898123 45 1 0 -0.174726 10.048383 6.167506 46 1 0 -0.408002 6.477766 3.652722 47 1 0 -2.184031 6.456672 3.607629 48 1 0 -1.277981 7.380600 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820232 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664644 4.225886 4.798061 0.000000 5 N 5.453000 3.849063 5.507449 2.823073 0.000000 6 N 5.976558 5.150983 6.092864 3.062719 1.347996 7 N 7.640071 5.275484 5.404263 4.426984 2.188767 8 N 2.555761 5.212391 7.465878 2.807290 4.376134 9 N 9.344697 12.640894 13.299697 9.070203 10.171591 10 C 7.251179 5.802728 5.989104 4.010246 2.081228 11 C 6.587546 3.970848 5.063397 3.752879 1.345897 12 C 4.073213 2.990385 5.799839 2.416510 1.448734 13 C 4.022450 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722818 3.833534 5.628261 2.923688 5.025812 16 C 1.735085 4.170681 7.187052 2.960866 4.267565 17 C 1.717396 6.246232 9.560650 5.022280 5.933528 18 C 2.539891 6.278365 8.839506 4.126893 5.347084 19 C 8.189898 11.526700 12.394055 8.040672 9.175947 20 C 3.985000 7.572573 9.566484 4.811178 6.058063 21 C 4.697756 8.640238 10.910393 6.128391 7.046188 22 C 6.072623 9.873467 11.727306 7.017819 7.956917 23 C 6.756355 10.156451 11.333949 6.819897 8.000897 24 C 6.293370 9.272648 10.048642 5.668989 7.146914 25 C 4.977361 7.950267 9.091964 4.531230 6.123542 26 C 5.238772 2.370164 3.619858 2.354003 2.965827 27 C 6.417262 3.621917 2.346136 2.648047 3.586688 28 C 7.574847 4.073366 1.342717 4.033840 4.586433 29 C 7.798157 3.615651 2.348522 4.944301 5.058937 30 C 6.863509 2.344520 3.606829 4.793037 4.637332 31 C 5.543798 1.354142 4.062138 3.677473 3.626835 32 H 8.053024 6.876829 6.619335 4.733871 3.122419 33 H 6.741899 3.354783 4.852938 4.236794 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183625 35 H 2.831891 2.246963 6.200329 3.357538 4.126198 36 H 2.453792 7.148879 10.638363 6.086183 6.859417 37 H 4.418925 8.628428 11.412573 6.622092 7.290737 38 H 6.772907 10.727124 12.768311 8.038046 8.804864 39 H 7.120562 9.733210 9.916279 5.859245 7.478649 40 H 4.917204 7.348763 8.096177 3.682577 5.626313 41 H 6.584179 4.512205 2.586957 2.259941 3.711542 42 H 8.830682 4.506544 2.587024 5.986981 6.021177 43 H 7.284449 2.556015 4.507962 5.759128 5.368633 44 H 4.099416 2.295436 6.129112 3.358713 2.079731 45 H 3.528909 3.834572 6.740004 2.710519 2.046093 46 H 4.207811 4.674337 5.550697 2.576377 5.129765 47 H 3.481409 4.403168 6.597181 3.915382 5.940056 48 H 4.618342 3.532669 4.883505 3.300189 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464703 6.428664 0.000000 9 N 9.207752 11.315604 7.629617 0.000000 10 C 1.319421 1.359553 5.750840 10.006798 0.000000 11 C 2.202126 1.319630 5.653474 11.360816 2.087868 12 C 2.432790 3.601824 3.346458 10.005915 3.472366 13 C 3.282607 4.360225 2.972072 10.022129 4.254809 14 C 4.611713 5.855508 2.478428 10.051284 5.708332 15 C 5.705194 6.848982 3.166105 10.353211 6.717506 16 C 4.736530 6.420756 1.301190 8.886271 5.995702 17 C 6.081383 8.065490 2.308009 7.753436 7.398751 18 C 5.284359 7.388156 1.381191 6.860739 6.590709 19 C 8.279893 10.440619 6.489054 1.157718 9.161334 20 C 5.670744 7.897837 2.466489 5.386494 6.901259 21 C 6.584496 8.831954 3.731379 4.830818 7.779366 22 C 7.306494 9.560841 4.876784 3.507953 8.398348 23 C 7.221319 9.439909 5.083079 2.596146 8.218888 24 C 6.397012 8.569984 4.250933 3.509539 7.389266 25 C 5.566164 7.756523 2.869541 4.833136 6.685997 26 C 3.978692 4.260552 4.437487 11.381269 4.575083 27 C 4.322963 4.305402 5.222548 11.599597 4.647592 28 C 5.389972 4.840274 6.571123 12.929727 5.466862 29 C 6.083126 5.309316 7.227446 13.990062 6.150532 30 C 5.843933 5.269018 6.685739 13.817502 6.095157 31 C 4.859056 4.763404 5.349148 12.575034 5.355979 32 H 2.099207 2.151594 6.380468 9.735628 1.080589 33 H 3.230347 2.149850 6.130038 12.292404 3.149119 34 H 3.184525 4.939142 1.996284 8.188129 4.300773 35 H 5.108034 6.107519 3.321351 10.945044 6.144378 36 H 6.957274 8.965113 3.350487 7.704956 8.263795 37 H 6.952164 9.151502 4.067920 5.637019 8.172980 38 H 8.139196 10.377373 5.836367 3.485727 9.203270 39 H 6.652158 8.716427 4.893914 3.488759 7.522096 40 H 5.146802 7.227860 2.520390 5.649502 6.236689 41 H 4.117555 4.374746 4.992361 10.825829 4.447751 42 H 7.020244 6.016817 8.302768 15.001200 6.959649 43 H 6.640607 5.952174 7.431854 14.707588 6.870609 44 H 3.261987 3.974661 4.036346 10.907598 4.128459 45 H 2.514253 4.194641 2.729275 9.137432 3.750336 46 H 5.575812 6.859393 2.970296 9.616409 6.573422 47 H 6.619097 7.851084 3.465976 10.531833 7.694371 48 H 6.029982 6.829785 4.171019 11.311902 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825257 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956445 2.519248 1.506547 2.483372 17 C 7.214483 4.761999 4.812064 3.914128 4.678560 18 C 6.674037 4.354092 4.270817 3.670323 4.345712 19 C 10.400485 8.933165 8.942115 8.924771 9.257292 20 C 7.397373 5.332077 5.290030 4.937468 5.477221 21 C 8.384926 6.363245 6.525761 6.143772 6.767204 22 C 9.270138 7.443634 7.596305 7.343461 7.881428 23 C 9.271409 7.635722 7.632739 7.538687 7.920493 24 C 8.389152 6.804418 6.612784 6.601530 6.860792 25 C 7.406352 5.607217 5.355502 5.238503 5.550063 26 C 3.204738 2.505951 1.524018 2.531182 3.008092 27 C 3.581211 3.566357 2.536460 3.624467 3.678044 28 C 4.212661 4.696450 3.806789 4.770070 4.688065 29 C 4.522283 5.052050 4.347542 5.121792 5.142004 30 C 4.224758 4.366845 3.843047 4.414747 4.684281 31 C 3.570044 3.090481 2.553975 3.112022 3.646440 32 H 3.131142 4.457894 5.180793 6.613879 7.562437 33 H 1.081539 2.859105 3.531494 4.813191 5.838037 34 H 4.318443 2.635003 1.931290 2.521942 3.087167 35 H 4.885359 2.765287 2.165576 1.093144 2.160361 36 H 8.138223 5.719119 5.870140 4.950113 5.679513 37 H 8.620161 6.508276 6.806818 6.303678 7.044454 38 H 10.108611 8.302767 8.556058 8.275104 8.863073 39 H 8.643961 7.270279 6.963172 7.082452 7.203633 40 H 6.853462 5.127514 4.644023 4.613838 4.771968 41 H 3.884459 3.816379 2.738217 3.875897 3.821545 42 H 5.345792 6.096884 5.430437 6.173879 6.111704 43 H 4.883277 5.043547 4.687996 5.084985 5.401481 44 H 2.742174 1.091383 2.188267 2.814225 4.237460 45 H 3.313246 1.091540 2.178847 2.763496 4.186623 46 H 5.991915 4.195690 2.767956 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787552 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402924 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539451 4.938569 3.764853 2.455698 2.420779 25 C 4.155194 3.758074 2.486972 3.723078 1.400146 26 C 3.861145 6.236689 5.761377 10.327930 6.781749 27 C 4.888406 7.255708 6.591165 10.609832 7.425904 28 C 6.138535 8.540383 7.941088 11.958262 8.807420 29 C 6.574915 8.973695 8.563277 12.979130 9.578880 30 C 5.853508 8.176283 7.947073 12.757359 9.094503 31 C 4.505102 6.810742 6.585071 11.495748 7.753088 32 H 6.788913 8.019778 7.120544 8.983445 7.223165 33 H 5.690465 7.598473 7.197694 11.301023 8.072309 34 H 2.504684 4.260989 3.244876 7.134558 3.842407 35 H 2.120529 4.257472 4.328009 9.804904 5.703335 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817790 2.736317 2.724473 4.588994 2.160332 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185079 5.878845 4.636389 2.673430 3.405574 40 H 3.774801 4.025594 2.684693 4.598869 2.150006 41 H 4.927423 7.185821 6.345011 9.879727 6.994633 42 H 7.640293 10.040525 9.641593 14.004917 10.652592 43 H 6.486264 8.714662 8.629121 13.629434 9.850482 44 H 3.346449 5.072567 4.942852 9.818246 6.063563 45 H 2.568049 3.920126 3.501868 8.053040 4.426048 46 H 2.756481 4.792951 4.176461 8.557176 5.071401 47 H 2.695909 4.495556 4.397025 9.427616 5.582297 48 H 3.437557 5.712115 5.400467 10.232198 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040647 9.090378 9.055528 7.963830 6.747987 27 C 8.745406 9.665200 9.434394 8.229433 7.135665 28 C 10.127245 11.051318 10.803428 9.580447 8.506761 29 C 10.857431 11.880531 11.761683 10.597279 9.443587 30 C 10.304826 11.424995 11.467210 10.398924 9.160048 31 C 8.941154 10.082207 10.179486 9.159736 7.891871 32 H 8.018126 8.471275 8.183238 7.399668 6.885445 33 H 9.083761 10.056189 10.119581 9.224168 8.159485 34 H 5.164907 6.049801 5.881155 4.765429 3.585572 35 H 6.797232 8.069103 8.395334 7.546508 6.170295 36 H 2.925416 4.245397 5.260435 5.277686 4.281521 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335572 9.140754 8.776170 7.516124 6.523510 42 H 11.936926 12.950535 12.805814 11.622177 10.488537 43 H 11.010294 12.182488 12.310674 11.291781 10.020966 44 H 7.008338 8.169275 8.490655 7.734514 6.499918 45 H 5.359767 6.452240 6.740476 6.028832 4.845813 46 H 6.428545 7.414055 7.283388 6.127381 4.895897 47 H 6.782574 7.935650 8.076654 7.110049 5.797917 48 H 7.827485 8.928386 8.918400 7.807367 6.525343 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544921 5.476045 6.264523 7.038969 7.092972 33 H 3.034785 3.512270 3.880224 3.869211 3.431275 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741192 4.020846 4.968501 5.019573 4.063756 36 H 7.287585 8.329536 9.607635 10.007335 9.163351 37 H 8.326117 9.169422 10.532902 11.146685 10.470438 38 H 10.063563 10.683277 12.069446 12.867077 12.364928 39 H 8.202677 8.286490 9.589958 10.701455 10.643113 40 H 5.939776 6.211887 7.563678 8.552695 8.362254 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983136 4.909236 4.960300 4.027790 45 H 3.456949 4.471117 5.687873 6.111808 5.415212 46 H 3.349245 3.698020 4.806158 5.522563 5.295052 47 H 4.008991 4.733382 5.660669 5.994461 5.439578 48 H 2.668671 3.179044 3.942079 4.286190 3.916998 31 32 33 34 35 31 C 0.000000 32 H 6.393494 0.000000 33 H 2.978153 4.163943 0.000000 34 H 4.435483 4.928635 4.897649 0.000000 35 H 2.794235 7.125437 4.732069 3.525413 0.000000 36 H 7.802132 8.839843 8.525068 5.301013 5.200431 37 H 9.088662 8.481724 9.249799 5.693089 6.803285 38 H 11.008792 9.237523 10.896760 7.073194 8.938342 39 H 9.476046 7.437498 9.508684 5.044905 8.090180 40 H 7.150018 6.496032 7.571604 2.796093 5.628841 41 H 3.371672 5.128923 4.093382 3.183356 4.515384 42 H 3.388311 7.799589 4.631025 6.936517 6.026704 43 H 2.134222 7.888165 3.953955 6.557564 4.531532 44 H 2.794352 5.163903 2.704169 3.625317 2.586075 45 H 4.097225 4.597396 3.802841 2.518762 3.093418 46 H 4.291462 7.307737 6.166817 2.638711 3.062679 47 H 4.444620 8.538645 6.761849 3.911815 2.516203 48 H 3.115897 7.775874 5.644758 3.736531 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307179 0.000000 38 H 4.710542 2.465336 0.000000 39 H 6.291963 4.959199 4.300408 0.000000 40 H 4.750650 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872417 10.181845 7.468387 5.552239 42 H 11.069567 12.229796 13.941324 11.687590 9.578397 43 H 9.649599 11.089934 13.089021 11.590432 9.267705 44 H 5.959327 7.005705 8.971329 8.263971 6.072733 45 H 4.826646 5.466992 7.273229 6.602143 4.538006 46 H 5.805928 6.864298 8.441844 6.355404 4.010041 47 H 5.389035 6.971802 8.869951 7.526426 5.130891 48 H 6.710897 8.106940 9.920524 8.073318 5.681912 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957375 4.500019 0.000000 45 H 4.551779 7.167040 6.063527 1.778651 0.000000 46 H 3.526541 6.486292 6.131781 4.755637 4.373541 47 H 4.898588 6.915766 6.024325 4.920833 4.846717 48 H 3.518232 5.189460 4.628732 4.444696 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459141634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2300 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000035 -0.000003682 -0.000001730 2 9 -0.000001060 -0.000001539 -0.000000376 3 9 0.000001564 0.000003776 0.000001280 4 8 0.000000612 0.000001083 0.000000324 5 7 -0.000002453 0.000000938 0.000001191 6 7 -0.000002519 0.000001657 0.000001722 7 7 -0.000003605 0.000002705 0.000002436 8 7 0.000000724 -0.000001101 -0.000000755 9 7 0.000001184 0.000001289 0.000000241 10 6 -0.000003266 0.000002783 0.000002233 11 6 -0.000002889 0.000001625 0.000001678 12 6 -0.000001774 -0.000000372 0.000000407 13 6 -0.000000030 0.000000041 0.000000032 14 6 0.000000755 -0.000001312 -0.000000843 15 6 0.000002414 -0.000000989 -0.000001224 16 6 0.000000468 -0.000001918 -0.000001098 17 6 0.000000049 -0.000003372 -0.000001639 18 6 0.000000382 -0.000001960 -0.000001000 19 6 0.000000930 0.000000785 -0.000000137 20 6 0.000000574 -0.000001256 -0.000000804 21 6 -0.000000015 -0.000001993 -0.000000873 22 6 0.000000215 -0.000001365 -0.000000712 23 6 0.000000931 0.000000034 -0.000000224 24 6 0.000001477 0.000000770 0.000000028 25 6 0.000001357 0.000000098 -0.000000349 26 6 0.000000123 0.000000602 0.000000255 27 6 0.000000856 0.000001936 0.000000624 28 6 0.000000926 0.000002459 0.000000859 29 6 0.000000403 0.000001657 0.000000656 30 6 -0.000000249 0.000000289 0.000000212 31 6 -0.000000426 -0.000000165 0.000000015 32 1 -0.000003504 0.000003591 0.000002801 33 1 -0.000003052 0.000001095 0.000001500 34 1 0.000000610 0.000000700 0.000000158 35 1 0.000000224 -0.000002087 -0.000001069 36 1 -0.000000162 -0.000004201 -0.000001940 37 1 -0.000000671 -0.000003009 -0.000001206 38 1 -0.000000358 -0.000001854 -0.000000785 39 1 0.000002058 0.000001843 0.000000192 40 1 0.000001797 0.000000655 -0.000000290 41 1 0.000001237 0.000002613 0.000000843 42 1 0.000000512 0.000002086 0.000000833 43 1 -0.000000706 -0.000000390 0.000000048 44 1 -0.000002257 -0.000001074 0.000000194 45 1 -0.000001852 -0.000000744 0.000000277 46 1 0.000002900 -0.000000165 -0.000001005 47 1 0.000002936 -0.000001931 -0.000001850 48 1 0.000002593 -0.000000633 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000040 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 73 77 96 105 108 110 112 167 DE= -4.96D-11 DEPred=-9.04D-12 R= 5.49D+00 Trust test= 5.49D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00164 0.00222 0.00318 0.00420 0.00508 Eigenvalues --- 0.00740 0.00844 0.00925 0.01370 0.01583 Eigenvalues --- 0.01671 0.01823 0.01884 0.02043 0.02106 Eigenvalues --- 0.02150 0.02154 0.02180 0.02196 0.02202 Eigenvalues --- 0.02211 0.02217 0.02232 0.02234 0.02253 Eigenvalues --- 0.02266 0.02279 0.02301 0.02371 0.02405 Eigenvalues --- 0.02514 0.02816 0.03467 0.04226 0.04469 Eigenvalues --- 0.04784 0.05085 0.05264 0.05371 0.05558 Eigenvalues --- 0.05669 0.05800 0.06454 0.06836 0.06898 Eigenvalues --- 0.07516 0.08452 0.08778 0.09490 0.12384 Eigenvalues --- 0.14702 0.15041 0.15652 0.15747 0.15915 Eigenvalues --- 0.15954 0.15976 0.15994 0.15999 0.16007 Eigenvalues --- 0.16010 0.16024 0.16158 0.17017 0.17747 Eigenvalues --- 0.18822 0.19524 0.20272 0.21991 0.22078 Eigenvalues --- 0.22713 0.22826 0.23234 0.23950 0.24210 Eigenvalues --- 0.24314 0.24556 0.24626 0.24906 0.24998 Eigenvalues --- 0.25276 0.25746 0.26044 0.26438 0.28306 Eigenvalues --- 0.29071 0.29554 0.30009 0.30409 0.31987 Eigenvalues --- 0.33026 0.33597 0.33984 0.34490 0.34545 Eigenvalues --- 0.34636 0.34811 0.35060 0.35255 0.35413 Eigenvalues --- 0.35483 0.35507 0.35540 0.35579 0.35663 Eigenvalues --- 0.35838 0.35990 0.36171 0.36406 0.36911 Eigenvalues --- 0.38361 0.39329 0.40256 0.42560 0.42889 Eigenvalues --- 0.43308 0.44117 0.45041 0.45844 0.46197 Eigenvalues --- 0.46411 0.46928 0.47106 0.47619 0.48004 Eigenvalues --- 0.48414 0.49088 0.50008 0.51555 0.53276 Eigenvalues --- 0.53544 0.54215 0.55890 0.60445 0.64546 Eigenvalues --- 0.66093 0.76065 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.41206332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63826447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92784 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10540 -0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05505 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 -0.00000 -0.00000 3.12134 D3 0.00730 0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.21176 0.00000 0.00000 -0.00000 -0.00000 1.21176 D6 -0.90989 -0.00000 0.00000 -0.00000 -0.00000 -0.90989 D7 -3.00711 0.00000 0.00000 -0.00000 -0.00000 -3.00711 D8 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.077344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962886 7.941651 6.658589 2 9 0 -2.021688 10.798241 2.891791 3 9 0 2.340139 9.548729 -0.065753 4 8 0 1.107770 8.410798 4.429555 5 7 0 1.137142 11.162241 5.060788 6 7 0 2.176260 10.890398 5.875299 7 7 0 2.718791 12.534245 4.423066 8 7 0 -0.481000 7.355526 6.489425 9 7 0 3.709345 4.232371 12.048019 10 6 0 3.097601 11.737383 5.457424 11 6 0 1.480018 12.138090 4.199629 12 6 0 -0.086307 10.389864 5.134537 13 6 0 -0.045584 9.171308 4.177168 14 6 0 -1.328663 8.303245 4.362007 15 6 0 -1.298350 7.074226 3.443596 16 6 0 -1.460463 7.856832 5.794846 17 6 0 -2.194803 7.253637 8.031956 18 6 0 -0.875208 7.013569 7.768235 19 6 0 2.936707 4.705303 11.327133 20 6 0 0.108122 6.427778 8.697543 21 6 0 -0.141895 6.379919 10.075007 22 6 0 0.780117 5.813272 10.940725 23 6 0 1.975539 5.291998 10.432136 24 6 0 2.241607 5.342791 9.059779 25 6 0 1.310186 5.908511 8.201749 26 6 0 0.055291 9.666599 2.739412 27 6 0 1.169637 9.361756 1.958925 28 6 0 1.256973 9.855247 0.666155 29 6 0 0.273909 10.652380 0.102187 30 6 0 -0.842608 10.962908 0.872031 31 6 0 -0.929580 10.468188 2.162363 32 1 0 4.074049 11.786653 5.917634 33 1 0 0.802474 12.521170 3.448688 34 1 0 0.991266 7.991001 5.300420 35 1 0 -2.195765 8.921243 4.114666 36 1 0 -2.751500 7.047807 8.933990 37 1 0 -1.055179 6.803824 10.478654 38 1 0 0.585931 5.779258 12.006692 39 1 0 3.170594 4.938265 8.674163 40 1 0 1.505601 5.945831 7.136355 41 1 0 1.963357 8.748325 2.365243 42 1 0 0.385672 11.017525 -0.911559 43 1 0 -1.644737 11.582301 0.488383 44 1 0 -0.932454 11.037370 4.898128 45 1 0 -0.174717 10.048375 6.167507 46 1 0 -0.408021 6.477767 3.652715 47 1 0 -2.184050 6.456682 3.607630 48 1 0 -1.278000 7.380607 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820242 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664647 4.225886 4.798063 0.000000 5 N 5.453017 3.849058 5.507453 2.823075 0.000000 6 N 5.976577 5.150979 6.092867 3.062721 1.347996 7 N 7.640088 5.275477 5.404274 4.426990 2.188767 8 N 2.555761 5.212387 7.465876 2.807286 4.376124 9 N 9.344698 12.640883 13.299693 9.070195 10.171565 10 C 7.251198 5.802722 5.989110 4.010250 2.081228 11 C 6.587563 3.970841 5.063406 3.752884 1.345897 12 C 4.073229 2.990382 5.799841 2.416510 1.448734 13 C 4.022457 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883570 2.439742 3.839577 15 C 3.722806 3.833536 5.628259 2.923689 5.025813 16 C 1.735085 4.170683 7.187051 2.960865 4.267566 17 C 1.717396 6.246238 9.560650 5.022281 5.933539 18 C 2.539891 6.278365 8.839505 4.126892 5.347083 19 C 8.189899 11.526690 12.394052 8.040665 9.175923 20 C 3.985000 7.572569 9.566482 4.811173 6.058054 21 C 4.697755 8.640243 10.910401 6.128398 7.046200 22 C 6.072623 9.873468 11.727312 7.017823 7.956922 23 C 6.756356 10.156443 11.333946 6.819891 8.000877 24 C 6.293372 9.272632 10.048629 5.668971 7.146871 25 C 4.977363 7.950252 9.091951 4.531210 6.123501 26 C 5.238778 2.370164 3.619858 2.354004 2.965828 27 C 6.417264 3.621917 2.346136 2.648048 3.586691 28 C 7.574849 4.073366 1.342717 4.033841 4.586435 29 C 7.798160 3.615651 2.348522 4.944303 5.058937 30 C 6.863515 2.344520 3.606829 4.793038 4.637330 31 C 5.543806 1.354142 4.062138 3.677473 3.626833 32 H 8.053043 6.876824 6.619340 4.733876 3.122419 33 H 6.741914 3.354775 4.852949 4.236799 2.134843 34 H 4.181193 4.770743 5.748198 0.973760 3.183624 35 H 2.831894 2.246965 6.200327 3.357537 4.126195 36 H 2.453791 7.148885 10.638363 6.086185 6.859431 37 H 4.418924 8.628441 11.412589 6.622108 7.290771 38 H 6.772905 10.727129 12.768323 8.038055 8.804881 39 H 7.120564 9.733188 9.916257 5.859217 7.478588 40 H 4.917207 7.348740 8.096153 3.682540 5.626249 41 H 6.584180 4.512205 2.586957 2.259942 3.711547 42 H 8.830685 4.506544 2.587024 5.986982 6.021177 43 H 7.284456 2.556015 4.507962 5.759129 5.368629 44 H 4.099434 2.295431 6.129113 3.358713 2.079730 45 H 3.528928 3.834569 6.740006 2.710519 2.046094 46 H 4.207799 4.674338 5.550693 2.576376 5.129766 47 H 3.481389 4.403172 6.597180 3.915382 5.940056 48 H 4.618331 3.532671 4.883504 3.300191 5.219035 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464694 6.428657 0.000000 9 N 9.207722 11.315574 7.629617 0.000000 10 C 1.319421 1.359553 5.750833 10.006767 0.000000 11 C 2.202126 1.319630 5.653465 11.360789 2.087867 12 C 2.432791 3.601824 3.346448 10.005895 3.472366 13 C 3.282607 4.360227 2.972067 10.022120 4.254810 14 C 4.611714 5.855509 2.478429 10.051285 5.708332 15 C 5.705196 6.848985 3.166112 10.353224 6.717509 16 C 4.736533 6.420758 1.301190 8.886271 5.995704 17 C 6.081397 8.065502 2.308009 7.753436 7.398765 18 C 5.284360 7.388156 1.381191 6.860739 6.590711 19 C 8.279866 10.440592 6.489054 1.157718 9.161306 20 C 5.670735 7.897828 2.466489 5.386494 6.901251 21 C 6.584513 8.831970 3.731381 4.830817 7.779384 22 C 7.306501 9.560848 4.876785 3.507952 8.398358 23 C 7.221297 9.439888 5.083080 2.596146 8.218866 24 C 6.396962 8.569937 4.250931 3.509539 7.389214 25 C 5.566116 7.756479 2.869539 4.833136 6.685950 26 C 3.978691 4.260554 4.437484 11.381262 4.575084 27 C 4.322964 4.305410 5.222546 11.599591 4.647596 28 C 5.389973 4.840281 6.571121 12.929722 5.466865 29 C 6.083125 5.309318 7.227443 13.990055 6.150531 30 C 5.843930 5.269015 6.685737 13.817493 6.095153 31 C 4.859053 4.763400 5.349145 12.575025 5.355975 32 H 2.099207 2.151593 6.380462 9.735594 1.080589 33 H 3.230348 2.149850 6.130030 12.292379 3.149119 34 H 3.184525 4.939145 1.996279 8.188122 4.300776 35 H 5.108033 6.107517 3.321350 10.945042 6.144377 36 H 6.957292 8.965128 3.350487 7.704958 8.263813 37 H 6.952205 9.151542 4.067924 5.637017 8.173024 38 H 8.139218 10.377395 5.836369 3.485726 9.203295 39 H 6.652084 8.716356 4.893911 3.488760 7.522017 40 H 5.146726 7.227792 2.520385 5.649502 6.236614 41 H 4.117560 4.374757 4.992359 10.825824 4.447759 42 H 7.020243 6.016819 8.302766 15.001193 6.959648 43 H 6.640603 5.952168 7.431851 14.707578 6.870603 44 H 3.261988 3.974658 4.036336 10.907578 4.128458 45 H 2.514256 4.194641 2.729263 9.137410 3.750337 46 H 5.575814 6.859397 2.970305 9.616425 6.573426 47 H 6.619098 7.851087 3.465984 10.531849 7.694373 48 H 6.029985 6.829790 4.171025 11.311914 6.892300 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550191 0.000000 14 C 4.756164 2.548379 1.560126 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956445 2.519248 1.506547 2.483371 17 C 7.214494 4.762008 4.812068 3.914128 4.678553 18 C 6.674035 4.354090 4.270817 3.670323 4.345714 19 C 10.400461 8.933146 8.942106 8.924772 9.257303 20 C 7.397364 5.332068 5.290026 4.937469 5.477227 21 C 8.384939 6.363254 6.525767 6.143775 6.767205 22 C 9.270144 7.443636 7.596308 7.343463 7.881432 23 C 9.271389 7.635706 7.632732 7.538688 7.920503 24 C 8.389110 6.804385 6.612766 6.601529 6.860807 25 C 7.406313 5.607184 5.355484 5.238501 5.550078 26 C 3.204739 2.505951 1.524018 2.531181 3.008092 27 C 3.581218 3.566358 2.536461 3.624466 3.678043 28 C 4.212667 4.696451 3.806789 4.770068 4.688063 29 C 4.522285 5.052050 4.347542 5.121791 5.142004 30 C 4.224755 4.366844 3.843046 4.414747 4.684282 31 C 3.570041 3.090480 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180794 6.613880 7.562440 33 H 1.081539 2.859105 3.531496 4.813190 5.838038 34 H 4.318445 2.635000 1.931289 2.521941 3.087169 35 H 4.885356 2.765285 2.165575 1.093144 2.160361 36 H 8.138237 5.719130 5.870144 4.950113 5.679504 37 H 8.620195 6.508301 6.806834 6.303683 7.044450 38 H 10.108629 8.302778 8.556066 8.275107 8.863073 39 H 8.643898 7.270233 6.963147 7.082449 7.203653 40 H 6.853400 5.127463 4.643993 4.613834 4.771990 41 H 3.884469 3.816381 2.738217 3.875896 3.821543 42 H 5.345793 6.096884 5.430437 6.173878 6.111703 43 H 4.883271 5.043546 4.687996 5.084985 5.401482 44 H 2.742171 1.091383 2.188266 2.814222 4.237458 45 H 3.313246 1.091540 2.178847 2.763495 4.186622 46 H 5.991917 4.195689 2.767955 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170384 1.092123 48 H 5.787555 4.240166 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715896 3.025206 2.502091 3.721551 1.400788 22 C 5.972973 4.402923 3.774322 2.455155 2.420963 23 C 6.315769 5.196214 4.264614 1.438428 2.790350 24 C 5.539451 4.938571 3.764853 2.455697 2.420779 25 C 4.155193 3.758077 2.486973 3.723078 1.400146 26 C 3.861146 6.236692 5.761376 10.327922 6.781746 27 C 4.888406 7.255709 6.591164 10.609826 7.425901 28 C 6.138534 8.540384 7.941088 11.958256 8.807417 29 C 6.574915 8.973696 8.563277 12.979123 9.578877 30 C 5.853508 8.176286 7.947073 12.757351 9.094500 31 C 4.505103 6.810745 6.585070 11.495740 7.753085 32 H 6.788917 8.019794 7.120547 8.983415 7.223158 33 H 5.690465 7.598481 7.197692 11.301001 8.072300 34 H 2.504683 4.260990 3.244874 7.134551 3.842402 35 H 2.120530 4.257473 4.328009 9.804902 5.703334 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817793 2.736312 2.724473 4.588993 2.160332 38 H 6.862294 5.069990 4.650051 2.672326 3.405782 39 H 6.185077 5.878848 4.636389 2.673430 3.405573 40 H 3.774799 4.025598 2.684695 4.598869 2.150006 41 H 4.927422 7.185821 6.345010 9.879723 6.994631 42 H 7.640293 10.040526 9.641593 14.004911 10.652589 43 H 6.486264 8.714666 8.629121 13.629425 9.850479 44 H 3.346448 5.072577 4.942850 9.818227 6.063554 45 H 2.568050 3.920137 3.501866 8.053019 4.426037 46 H 2.756480 4.792944 4.176464 8.557191 5.071409 47 H 2.695907 4.495544 4.397025 9.427630 5.582302 48 H 3.437556 5.712110 5.400469 10.232209 6.522814 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040653 9.090382 9.055522 7.963814 6.747971 27 C 8.745413 9.665205 9.434389 8.229418 7.135650 28 C 10.127252 11.051323 10.803423 9.580433 8.506747 29 C 10.857438 11.880535 11.761678 10.597265 9.443573 30 C 10.304832 11.424998 11.467204 10.398909 9.160033 31 C 8.941160 10.082210 10.179479 9.159720 7.891856 32 H 8.018148 8.471287 8.183214 7.399612 6.885395 33 H 9.083771 10.056193 10.119562 9.224130 8.159450 34 H 5.164913 6.049804 5.881149 4.765412 3.585552 35 H 6.797233 8.069104 8.395333 7.546505 6.170291 36 H 2.925412 4.245395 5.260437 5.277691 4.281526 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335581 9.140760 8.776167 7.516110 6.523495 42 H 11.936933 12.950540 12.805809 11.622164 10.488524 43 H 11.010299 12.182490 12.310667 11.291766 10.020952 44 H 7.008346 8.169276 8.490639 7.734483 6.499888 45 H 5.359776 6.452241 6.740458 6.028796 4.845777 46 H 6.428548 7.414062 7.283402 6.127401 4.895916 47 H 6.782570 7.935650 8.076667 7.110072 5.797940 48 H 7.827487 8.928390 8.918410 7.807382 6.525356 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544921 5.476049 6.264526 7.038968 7.092968 33 H 3.034787 3.512278 3.880232 3.869215 3.431274 34 H 3.200381 3.616127 5.002242 5.883805 5.639677 35 H 2.741192 4.020845 4.968500 5.019573 4.063756 36 H 7.287589 8.329538 9.607637 10.007337 9.163355 37 H 8.326133 9.169438 10.532918 11.146700 10.470452 38 H 10.063572 10.683287 12.069456 12.867087 12.364936 39 H 8.202653 8.286466 9.589935 10.701433 10.643090 40 H 5.939750 6.211859 7.563653 8.552672 8.362231 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983137 4.909236 4.960300 4.027788 45 H 3.456949 4.471118 5.687874 6.111808 5.415212 46 H 3.349243 3.698016 4.806155 5.522561 5.295051 47 H 4.008992 4.733381 5.660668 5.994462 5.439581 48 H 2.668672 3.179044 3.942078 4.286190 3.916999 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928638 4.897651 0.000000 35 H 2.794236 7.125436 4.732065 3.525412 0.000000 36 H 7.802137 8.839863 8.525079 5.301014 5.200432 37 H 9.088676 8.481772 9.249829 5.693104 6.803289 38 H 11.008799 9.237553 10.896775 7.073202 8.938343 39 H 9.476023 7.437411 9.508629 5.044879 8.090175 40 H 7.149994 6.495953 7.571549 2.796054 5.628836 41 H 3.371672 5.128931 4.093392 3.183358 4.515383 42 H 3.388311 7.799588 4.631029 6.936518 6.026704 43 H 2.134222 7.888159 3.953950 6.557564 4.531533 44 H 2.794349 5.163903 2.704166 3.625314 2.586071 45 H 4.097224 4.597397 3.802841 2.518759 3.093416 46 H 4.291461 7.307741 6.166819 2.638715 3.062679 47 H 4.444623 8.538648 6.761849 3.911816 2.516204 48 H 3.115898 7.775879 5.644760 3.736535 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307167 0.000000 38 H 4.710537 2.465335 0.000000 39 H 6.291969 4.959198 4.300407 0.000000 40 H 4.750658 4.297057 4.959205 2.480371 0.000000 41 H 8.262571 8.872434 10.181857 7.468363 5.552210 42 H 11.069569 12.229811 13.941333 11.687568 9.578374 43 H 9.649603 11.089947 13.089027 11.590410 9.267683 44 H 5.959339 7.005729 8.971339 8.263929 6.072688 45 H 4.826660 5.467020 7.273240 6.602094 4.537951 46 H 5.805920 6.864296 8.441847 6.355429 4.010069 47 H 5.389021 6.971788 8.869946 7.526457 5.130925 48 H 6.710889 8.106938 9.920526 8.073336 5.681930 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957375 4.500016 0.000000 45 H 4.551781 7.167041 6.063525 1.778651 0.000000 46 H 3.526536 6.486290 6.131781 4.755635 4.373541 47 H 4.898586 6.915767 6.024328 4.920831 4.846715 48 H 3.518232 5.189460 4.628733 4.444694 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722637 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9462438797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3302 1960. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000003633 -0.000001722 2 9 -0.000001088 -0.000001553 -0.000000428 3 9 0.000001559 0.000003779 0.000001311 4 8 0.000000615 0.000001252 0.000000113 5 7 -0.000002322 0.000000812 0.000001157 6 7 -0.000002662 0.000001747 0.000001546 7 7 -0.000003486 0.000002666 0.000002252 8 7 0.000000652 -0.000001267 -0.000000732 9 7 0.000001238 0.000001216 0.000000241 10 6 -0.000003207 0.000002749 0.000002529 11 6 -0.000003061 0.000001717 0.000001736 12 6 -0.000001806 -0.000000088 0.000000478 13 6 0.000000202 -0.000000061 0.000000036 14 6 0.000000462 -0.000001507 -0.000000904 15 6 0.000002429 -0.000000941 -0.000001296 16 6 0.000000438 -0.000001832 -0.000001076 17 6 0.000000030 -0.000003418 -0.000001614 18 6 0.000000428 -0.000001858 -0.000001018 19 6 0.000001109 0.000000723 0.000000123 20 6 0.000000537 -0.000001263 -0.000000749 21 6 -0.000000089 -0.000001873 -0.000000825 22 6 -0.000000058 -0.000001214 -0.000000522 23 6 0.000000887 0.000000053 -0.000000321 24 6 0.000001583 0.000000712 -0.000000330 25 6 0.000001357 0.000000054 -0.000000457 26 6 0.000000147 0.000000567 0.000000369 27 6 0.000000755 0.000001996 0.000000688 28 6 0.000001079 0.000002434 0.000000765 29 6 0.000000299 0.000001653 0.000000734 30 6 -0.000000294 0.000000325 0.000000181 31 6 -0.000000342 -0.000000241 0.000000009 32 1 -0.000003452 0.000003580 0.000002805 33 1 -0.000003091 0.000001075 0.000001530 34 1 0.000000642 0.000000706 0.000000182 35 1 0.000000255 -0.000002177 -0.000001048 36 1 -0.000000175 -0.000004223 -0.000001916 37 1 -0.000000613 -0.000003008 -0.000001207 38 1 -0.000000353 -0.000001822 -0.000000724 39 1 0.000002088 0.000001775 0.000000162 40 1 0.000001791 0.000000608 -0.000000250 41 1 0.000001257 0.000002591 0.000000863 42 1 0.000000518 0.000002092 0.000000805 43 1 -0.000000700 -0.000000397 0.000000036 44 1 -0.000002230 -0.000001125 0.000000310 45 1 -0.000001821 -0.000000698 0.000000151 46 1 0.000002891 -0.000000178 -0.000000992 47 1 0.000002966 -0.000001895 -0.000001858 48 1 0.000002583 -0.000000611 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001583 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 0.000000063 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 73 77 96 105 108 110 112 168 DE= 6.96D-11 DEPred=-1.08D-11 R=-6.46D+00 Trust test=-6.46D+00 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00170 0.00228 0.00323 0.00422 0.00464 Eigenvalues --- 0.00726 0.00845 0.00940 0.01361 0.01580 Eigenvalues --- 0.01676 0.01823 0.01882 0.02043 0.02106 Eigenvalues --- 0.02150 0.02154 0.02182 0.02196 0.02204 Eigenvalues --- 0.02212 0.02218 0.02232 0.02234 0.02255 Eigenvalues --- 0.02265 0.02279 0.02302 0.02365 0.02400 Eigenvalues --- 0.02515 0.02828 0.03451 0.04279 0.04518 Eigenvalues --- 0.04732 0.05112 0.05225 0.05436 0.05563 Eigenvalues --- 0.05671 0.05797 0.06544 0.06851 0.07011 Eigenvalues --- 0.07517 0.08472 0.08871 0.09498 0.12399 Eigenvalues --- 0.14702 0.15064 0.15651 0.15743 0.15916 Eigenvalues --- 0.15956 0.15973 0.15995 0.15998 0.16007 Eigenvalues --- 0.16010 0.16025 0.16160 0.17139 0.17773 Eigenvalues --- 0.18813 0.19523 0.20356 0.21994 0.22086 Eigenvalues --- 0.22754 0.22827 0.23226 0.23914 0.24235 Eigenvalues --- 0.24338 0.24541 0.24624 0.24907 0.24998 Eigenvalues --- 0.25286 0.25764 0.26030 0.26488 0.28326 Eigenvalues --- 0.29005 0.29660 0.30013 0.30427 0.32102 Eigenvalues --- 0.33053 0.33598 0.34030 0.34486 0.34553 Eigenvalues --- 0.34636 0.34826 0.35119 0.35271 0.35414 Eigenvalues --- 0.35482 0.35504 0.35545 0.35579 0.35682 Eigenvalues --- 0.35839 0.35992 0.36239 0.36470 0.37090 Eigenvalues --- 0.38686 0.39049 0.40723 0.42555 0.42790 Eigenvalues --- 0.43352 0.43669 0.45120 0.45841 0.46191 Eigenvalues --- 0.46406 0.46957 0.47134 0.47638 0.48002 Eigenvalues --- 0.48535 0.49233 0.49845 0.51513 0.53308 Eigenvalues --- 0.53780 0.54186 0.55881 0.60345 0.64498 Eigenvalues --- 0.65553 0.76586 1.29819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.71411838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70294945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.778314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941671 6.658596 2 9 0 -2.021698 10.798224 2.891781 3 9 0 2.340154 9.548749 -0.065742 4 8 0 1.107777 8.410811 4.429560 5 7 0 1.137127 11.162253 5.060787 6 7 0 2.176246 10.890417 5.875300 7 7 0 2.718770 12.534265 4.423064 8 7 0 -0.480997 7.355516 6.489422 9 7 0 3.709335 4.232337 12.048012 10 6 0 3.097583 11.737406 5.457425 11 6 0 1.479999 12.138104 4.199628 12 6 0 -0.086316 10.389870 5.134536 13 6 0 -0.045583 9.171311 4.177169 14 6 0 -1.328657 8.303238 4.362005 15 6 0 -1.298329 7.074218 3.443597 16 6 0 -1.460458 7.856830 5.794846 17 6 0 -2.194794 7.253656 8.031963 18 6 0 -0.875203 7.013572 7.768236 19 6 0 2.936698 4.705277 11.327129 20 6 0 0.108123 6.427774 8.697543 21 6 0 -0.141872 6.379958 10.075013 22 6 0 0.780136 5.813304 10.940730 23 6 0 1.975534 5.291980 10.432133 24 6 0 2.241581 5.342729 9.059770 25 6 0 1.310163 5.908456 8.201741 26 6 0 0.055293 9.666601 2.739412 27 6 0 1.169645 9.361768 1.958931 28 6 0 1.256982 9.855258 0.666160 29 6 0 0.273912 10.652380 0.102187 30 6 0 -0.842611 10.962898 0.872026 31 6 0 -0.929583 10.468179 2.162358 32 1 0 4.074031 11.786681 5.917635 33 1 0 0.802453 12.521179 3.448686 34 1 0 0.991273 7.991010 5.300423 35 1 0 -2.195762 8.921228 4.114659 36 1 0 -2.751489 7.047836 8.934001 37 1 0 -1.055136 6.803903 10.478663 38 1 0 0.585968 5.779324 12.006701 39 1 0 3.170548 4.938164 8.674149 40 1 0 1.505560 5.945744 7.136344 41 1 0 1.963370 8.748345 2.365253 42 1 0 0.385676 11.017524 -0.911559 43 1 0 -1.644744 11.582283 0.488374 44 1 0 -0.932468 11.037368 4.898126 45 1 0 -0.174725 10.048381 6.167507 46 1 0 -0.407997 6.477765 3.652722 47 1 0 -2.184025 6.456668 3.607626 48 1 0 -1.277975 7.380598 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664644 4.225886 4.798062 0.000000 5 N 5.452996 3.849062 5.507447 2.823073 0.000000 6 N 5.976556 5.150982 6.092858 3.062717 1.347996 7 N 7.640066 5.275482 5.404261 4.426987 2.188767 8 N 2.555761 5.212391 7.465878 2.807291 4.376137 9 N 9.344697 12.640893 13.299697 9.070202 10.171593 10 C 7.251177 5.802726 5.989098 4.010246 2.081228 11 C 6.587541 3.970846 5.063399 3.752883 1.345897 12 C 4.073208 2.990385 5.799839 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722823 3.833534 5.628261 2.923688 5.025812 16 C 1.735085 4.170680 7.187053 2.960866 4.267566 17 C 1.717396 6.246230 9.560650 5.022279 5.933525 18 C 2.539891 6.278364 8.839506 4.126893 5.347084 19 C 8.189897 11.526699 12.394055 8.040672 9.175949 20 C 3.985000 7.572572 9.566484 4.811177 6.058064 21 C 4.697756 8.640233 10.910390 6.128387 7.046180 22 C 6.072623 9.873463 11.727303 7.017815 7.956911 23 C 6.756355 10.156450 11.333949 6.819897 8.000899 24 C 6.293370 9.272651 10.048646 5.668993 7.146925 25 C 4.977360 7.950270 9.091969 4.531235 6.123554 26 C 5.238771 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574846 4.073367 1.342717 4.033840 4.586431 29 C 7.798155 3.615651 2.348522 4.944301 5.058935 30 C 6.863507 2.344520 3.606829 4.793038 4.637330 31 C 5.543796 1.354142 4.062138 3.677473 3.626834 32 H 8.053023 6.876827 6.619326 4.733870 3.122419 33 H 6.741892 3.354780 4.852945 4.236798 2.134843 34 H 4.181191 4.770744 5.748196 0.973760 3.183628 35 H 2.831891 2.246963 6.200328 3.357538 4.126198 36 H 2.453792 7.148876 10.638363 6.086183 6.859413 37 H 4.418926 8.628419 11.412566 6.622084 7.290721 38 H 6.772907 10.727117 12.768306 8.038040 8.804853 39 H 7.120561 9.733216 9.916286 5.859252 7.478668 40 H 4.917203 7.348770 8.096186 3.682589 5.626335 41 H 6.584178 4.512205 2.586957 2.259941 3.711541 42 H 8.830680 4.506544 2.587024 5.986981 6.021175 43 H 7.284447 2.556015 4.507962 5.759128 5.368631 44 H 4.099408 2.295437 6.129113 3.358713 2.079731 45 H 3.528905 3.834573 6.740003 2.710518 2.046094 46 H 4.207814 4.674337 5.550698 2.576376 5.129765 47 H 3.481416 4.403168 6.597181 3.915381 5.940056 48 H 4.618346 3.532669 4.883504 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464707 6.428669 0.000000 9 N 9.207756 11.315611 7.629617 0.000000 10 C 1.319421 1.359553 5.750845 10.006805 0.000000 11 C 2.202126 1.319630 5.653477 11.360820 2.087868 12 C 2.432790 3.601824 3.346459 10.005915 3.472366 13 C 3.282605 4.360226 2.972072 10.022128 4.254808 14 C 4.611714 5.855509 2.478428 10.051283 5.708332 15 C 5.705193 6.848982 3.166104 10.353209 6.717505 16 C 4.736532 6.420758 1.301190 8.886270 5.995704 17 C 6.081383 8.065487 2.308009 7.753435 7.398751 18 C 5.284362 7.388157 1.381191 6.860739 6.590712 19 C 8.279897 10.440625 6.489054 1.157718 9.161340 20 C 5.670748 7.897840 2.466489 5.386493 6.901263 21 C 6.584489 8.831947 3.731378 4.830818 7.779360 22 C 7.306489 9.560836 4.876783 3.507953 8.398344 23 C 7.221323 9.439915 5.083079 2.596146 8.218895 24 C 6.397027 8.570002 4.250933 3.509539 7.389284 25 C 5.566180 7.756540 2.869542 4.833136 6.686015 26 C 3.978688 4.260551 4.437487 11.381269 4.575080 27 C 4.322957 4.305402 5.222549 11.599597 4.647587 28 C 5.389966 4.840272 6.571123 12.929727 5.466856 29 C 6.083121 5.309313 7.227446 13.990061 6.150526 30 C 5.843929 5.269014 6.685739 13.817501 6.095152 31 C 4.859053 4.763401 5.349148 12.575033 5.355975 32 H 2.099207 2.151594 6.380474 9.735637 1.080589 33 H 3.230347 2.149850 6.130040 12.292407 3.149119 34 H 3.184526 4.939147 1.996284 8.188128 4.300776 35 H 5.108035 6.107518 3.321351 10.945043 6.144379 36 H 6.957274 8.965109 3.350487 7.704956 8.263794 37 H 6.952150 9.151486 4.067918 5.637019 8.172966 38 H 8.139186 10.377361 5.836366 3.485728 9.203259 39 H 6.652181 8.716453 4.893915 3.488759 7.522123 40 H 5.146828 7.227888 2.520392 5.649502 6.236718 41 H 4.117550 4.374746 4.992362 10.825828 4.447747 42 H 7.020239 6.016813 8.302768 15.001199 6.959643 43 H 6.640604 5.952169 7.431854 14.707587 6.870604 44 H 3.261988 3.974660 4.036345 10.907596 4.128460 45 H 2.514255 4.194641 2.729277 9.137430 3.750337 46 H 5.575810 6.859394 2.970293 9.616406 6.573421 47 H 6.619097 7.851084 3.465975 10.531831 7.694371 48 H 6.029980 6.829784 4.171017 11.311899 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756166 2.548381 1.560127 0.000000 15 C 5.825258 3.914307 2.550549 1.534563 0.000000 16 C 5.433260 2.956444 2.519248 1.506547 2.483372 17 C 7.214480 4.761995 4.812062 3.914129 4.678563 18 C 6.674037 4.354090 4.270816 3.670323 4.345713 19 C 10.400489 8.933164 8.942114 8.924770 9.257290 20 C 7.397375 5.332076 5.290029 4.937468 5.477221 21 C 8.384918 6.363237 6.525756 6.143771 6.767206 22 C 9.270132 7.443627 7.596300 7.343459 7.881429 23 C 9.271412 7.635721 7.632738 7.538687 7.920491 24 C 8.389166 6.804424 6.612787 6.601530 6.860788 25 C 7.406366 5.607224 5.355507 5.238504 5.550060 26 C 3.204738 2.505951 1.524018 2.531182 3.008092 27 C 3.581213 3.566357 2.536461 3.624467 3.678044 28 C 4.212662 4.696450 3.806789 4.770070 4.688065 29 C 4.522283 5.052050 4.347542 5.121792 5.142004 30 C 4.224756 4.366845 3.843047 4.414747 4.684281 31 C 3.570042 3.090481 2.553975 3.112022 3.646440 32 H 3.131143 4.457894 5.180792 6.613879 7.562435 33 H 1.081539 2.859105 3.531496 4.813191 5.838039 34 H 4.318448 2.635004 1.931290 2.521942 3.087165 35 H 4.885359 2.765289 2.165576 1.093144 2.160361 36 H 8.138218 5.719114 5.870138 4.950114 5.679516 37 H 8.620144 6.508261 6.806809 6.303675 7.044457 38 H 10.108599 8.302756 8.556051 8.275102 8.863074 39 H 8.643982 7.270290 6.963179 7.082453 7.203628 40 H 6.853486 5.127529 4.644033 4.613840 4.771962 41 H 3.884462 3.816379 2.738217 3.875897 3.821545 42 H 5.345791 6.096884 5.430437 6.173878 6.111704 43 H 4.883274 5.043548 4.687997 5.084985 5.401481 44 H 2.742173 1.091383 2.188267 2.814225 4.237461 45 H 3.313246 1.091540 2.178847 2.763497 4.186624 46 H 5.991917 4.195690 2.767956 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327929 6.781749 27 C 4.888407 7.255708 6.591165 10.609832 7.425904 28 C 6.138535 8.540383 7.941088 11.958262 8.807420 29 C 6.574915 8.973693 8.563276 12.979129 9.578880 30 C 5.853508 8.176281 7.947072 12.757358 9.094502 31 C 4.505102 6.810740 6.585070 11.495748 7.753087 32 H 6.788916 8.019779 7.120548 8.983453 7.223171 33 H 5.690464 7.598468 7.197692 11.301026 8.072310 34 H 2.504684 4.260989 3.244876 7.134557 3.842407 35 H 2.120529 4.257472 4.328009 9.804903 5.703335 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817789 2.736319 2.724473 4.588994 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774802 4.025592 2.684693 4.598869 2.150006 41 H 4.927423 7.185821 6.345011 9.879727 6.994633 42 H 7.640292 10.040524 9.641592 14.004916 10.652591 43 H 6.486263 8.714660 8.629120 13.629433 9.850481 44 H 3.346446 5.072561 4.942848 9.818244 6.063560 45 H 2.568050 3.920122 3.501866 8.053038 4.426046 46 H 2.756481 4.792953 4.176461 8.557174 5.071400 47 H 2.695910 4.495560 4.397026 9.427614 5.582297 48 H 3.437557 5.712118 5.400467 10.232196 6.522808 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090374 9.055527 7.963833 6.747991 27 C 8.745402 9.665196 9.434393 8.229437 7.135670 28 C 10.127241 11.051315 10.803428 9.580451 8.506765 29 C 10.857427 11.880527 11.761683 10.597283 9.443591 30 C 10.304821 11.424991 11.467210 10.398928 9.160052 31 C 8.941149 10.082203 10.179485 9.159739 7.891875 32 H 8.018122 8.471272 8.183246 7.399689 6.885465 33 H 9.083752 10.056182 10.119583 9.224180 8.159498 34 H 5.164902 6.049797 5.881154 4.765433 3.585578 35 H 6.797230 8.069102 8.395334 7.546509 6.170296 36 H 2.925418 4.245398 5.260434 5.277684 4.281519 37 H 1.084764 2.136121 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145908 1.083809 41 H 8.335569 9.140750 8.776170 7.516128 6.523515 42 H 11.936922 12.950531 12.805814 11.622181 10.488541 43 H 11.010289 12.182484 12.310673 11.291784 10.020969 44 H 7.008328 8.169267 8.490653 7.734519 6.499923 45 H 5.359758 6.452232 6.740475 6.028837 4.845821 46 H 6.428547 7.414056 7.283386 6.127376 4.895892 47 H 6.782578 7.935652 8.076653 7.110044 5.797912 48 H 7.827486 8.928386 8.918398 7.807364 6.525340 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476039 6.264515 7.038962 7.092966 33 H 3.034788 3.512276 3.880230 3.869215 3.431276 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741192 4.020846 4.968501 5.019572 4.063755 36 H 7.287584 8.329536 9.607635 10.007333 9.163349 37 H 8.326109 9.169414 10.532895 11.146677 10.470429 38 H 10.063557 10.683271 12.069440 12.867071 12.364921 39 H 8.202684 8.286497 9.589965 10.701462 10.643119 40 H 5.939786 6.211897 7.563687 8.552704 8.362262 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909238 4.960302 4.027792 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349245 3.698020 4.806159 5.522564 5.295052 47 H 4.008991 4.733382 5.660668 5.994461 5.439578 48 H 2.668670 3.179043 3.942078 4.286189 3.916998 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978154 4.163943 0.000000 34 H 4.435483 4.928637 4.897654 0.000000 35 H 2.794235 7.125437 4.732068 3.525413 0.000000 36 H 7.802130 8.839844 8.525061 5.301012 5.200432 37 H 9.088653 8.481710 9.249782 5.693082 6.803282 38 H 11.008786 9.237513 10.896747 7.073189 8.938340 39 H 9.476052 7.437528 9.508704 5.044911 8.090181 40 H 7.150026 6.496063 7.571626 2.796106 5.628843 41 H 3.371672 5.128918 4.093389 3.183355 4.515384 42 H 3.388311 7.799581 4.631029 6.936517 6.026703 43 H 2.134222 7.888159 3.953954 6.557564 4.531531 44 H 2.794354 5.163904 2.704168 3.625317 2.586075 45 H 4.097226 4.597397 3.802840 2.518762 3.093420 46 H 4.291462 7.307735 6.166820 2.638709 3.062679 47 H 4.444620 8.538644 6.761849 3.911814 2.516202 48 H 3.115896 7.775870 5.644759 3.736529 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291960 4.959200 4.300409 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872410 10.181839 7.468395 5.552249 42 H 11.069566 12.229788 13.941317 11.687597 9.578405 43 H 9.649597 11.089925 13.089014 11.590439 9.267712 44 H 5.959320 7.005688 8.971316 8.263981 6.072745 45 H 4.826642 5.466976 7.273218 6.602153 4.538021 46 H 5.805931 6.864301 8.441845 6.355398 4.010033 47 H 5.389041 6.971809 8.869956 7.526418 5.130881 48 H 6.710900 8.106941 9.920524 8.073314 5.681908 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500021 0.000000 45 H 4.551778 7.167041 6.063528 1.778650 0.000000 46 H 3.526541 6.486293 6.131782 4.755637 4.373540 47 H 4.898588 6.915765 6.024324 4.920833 4.846718 48 H 3.518231 5.189459 4.628732 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459354830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000009 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 804. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3146 1754. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 804. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2093 289. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000211 -0.000003653 -0.000001782 2 9 -0.000000981 -0.000001530 -0.000000404 3 9 0.000001627 0.000003756 0.000001223 4 8 0.000000614 0.000001074 0.000000337 5 7 -0.000002350 0.000001031 0.000001296 6 7 -0.000002581 0.000001584 0.000001716 7 7 -0.000003493 0.000002743 0.000002457 8 7 0.000000413 -0.000000991 -0.000000670 9 7 0.000001074 0.000001387 0.000000162 10 6 -0.000003433 0.000002828 0.000002124 11 6 -0.000002909 0.000001502 0.000001776 12 6 -0.000001661 -0.000000537 0.000000333 13 6 -0.000000281 0.000000144 -0.000000057 14 6 0.000000838 -0.000001213 -0.000000884 15 6 0.000002429 -0.000000974 -0.000001154 16 6 0.000000965 -0.000002119 -0.000000897 17 6 0.000000030 -0.000003371 -0.000001559 18 6 0.000000635 -0.000001949 -0.000001400 19 6 0.000001189 0.000000575 0.000000055 20 6 0.000000616 -0.000001292 -0.000000745 21 6 -0.000000019 -0.000002026 -0.000001022 22 6 0.000000295 -0.000001406 -0.000000764 23 6 0.000000815 0.000000117 -0.000000292 24 6 0.000001448 0.000000785 0.000000126 25 6 0.000001208 0.000000206 -0.000000356 26 6 0.000000132 0.000000563 0.000000215 27 6 0.000000887 0.000001934 0.000000605 28 6 0.000000792 0.000002481 0.000001027 29 6 0.000000499 0.000001634 0.000000564 30 6 -0.000000257 0.000000274 0.000000261 31 6 -0.000000521 -0.000000137 0.000000133 32 1 -0.000003516 0.000003601 0.000002790 33 1 -0.000003043 0.000001138 0.000001459 34 1 0.000000619 0.000000669 0.000000196 35 1 0.000000206 -0.000002054 -0.000001074 36 1 -0.000000184 -0.000004187 -0.000001929 37 1 -0.000000690 -0.000003016 -0.000001208 38 1 -0.000000341 -0.000001882 -0.000000762 39 1 0.000002071 0.000001857 0.000000221 40 1 0.000001785 0.000000675 -0.000000254 41 1 0.000001236 0.000002625 0.000000827 42 1 0.000000503 0.000002090 0.000000836 43 1 -0.000000716 -0.000000380 0.000000044 44 1 -0.000002296 -0.000001031 0.000000127 45 1 -0.000001826 -0.000000747 0.000000308 46 1 0.000002887 -0.000000166 -0.000001021 47 1 0.000002899 -0.000001970 -0.000001855 48 1 0.000002596 -0.000000643 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004187 RMS 0.000001587 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 0.000000076 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 73 76 77 96 105 108 110 112 169 DE= -1.68D-11 DEPred=-1.78D-11 R= 9.46D-01 Trust test= 9.46D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00108 0.00196 0.00245 0.00404 0.00525 Eigenvalues --- 0.00740 0.00826 0.00973 0.01382 0.01581 Eigenvalues --- 0.01672 0.01829 0.01889 0.02044 0.02106 Eigenvalues --- 0.02150 0.02154 0.02178 0.02194 0.02203 Eigenvalues --- 0.02211 0.02215 0.02231 0.02234 0.02252 Eigenvalues --- 0.02266 0.02279 0.02297 0.02385 0.02408 Eigenvalues --- 0.02514 0.02849 0.03472 0.04392 0.04448 Eigenvalues --- 0.04842 0.05072 0.05231 0.05443 0.05569 Eigenvalues --- 0.05668 0.05798 0.06691 0.06875 0.07272 Eigenvalues --- 0.07572 0.08416 0.08833 0.09582 0.12365 Eigenvalues --- 0.14518 0.15061 0.15645 0.15759 0.15914 Eigenvalues --- 0.15951 0.15972 0.15991 0.16000 0.16007 Eigenvalues --- 0.16010 0.16025 0.16153 0.17114 0.17725 Eigenvalues --- 0.18789 0.19726 0.20235 0.21962 0.22025 Eigenvalues --- 0.22639 0.22840 0.23239 0.23928 0.24226 Eigenvalues --- 0.24352 0.24513 0.24673 0.24901 0.25023 Eigenvalues --- 0.25259 0.25794 0.26080 0.26631 0.28217 Eigenvalues --- 0.28824 0.29488 0.30045 0.30431 0.31504 Eigenvalues --- 0.33068 0.33651 0.34129 0.34513 0.34559 Eigenvalues --- 0.34645 0.34844 0.35040 0.35305 0.35424 Eigenvalues --- 0.35474 0.35499 0.35546 0.35579 0.35641 Eigenvalues --- 0.35854 0.35985 0.36117 0.36422 0.37014 Eigenvalues --- 0.38404 0.39596 0.40815 0.42581 0.42980 Eigenvalues --- 0.43297 0.44504 0.45209 0.45845 0.46165 Eigenvalues --- 0.46474 0.47017 0.47100 0.47677 0.48041 Eigenvalues --- 0.48377 0.48959 0.50114 0.51430 0.53282 Eigenvalues --- 0.53557 0.54229 0.55940 0.60498 0.64439 Eigenvalues --- 0.66438 0.84948 1.30219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.20380035D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07594084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 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2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 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-0.00000 0.02513 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.726674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962889 7.941650 6.658592 2 9 0 -2.021690 10.798244 2.891782 3 9 0 2.340136 9.548710 -0.065753 4 8 0 1.107765 8.410806 4.429561 5 7 0 1.137141 11.162243 5.060796 6 7 0 2.176250 10.890395 5.875318 7 7 0 2.718810 12.534228 4.423081 8 7 0 -0.481001 7.355535 6.489425 9 7 0 3.709354 4.232369 12.048006 10 6 0 3.097602 11.737369 5.457448 11 6 0 1.480034 12.138084 4.199635 12 6 0 -0.086313 10.389875 5.134534 13 6 0 -0.045589 9.171315 4.177169 14 6 0 -1.328668 8.303252 4.362009 15 6 0 -1.298356 7.074233 3.443599 16 6 0 -1.460466 7.856839 5.794849 17 6 0 -2.194803 7.253638 8.031958 18 6 0 -0.875207 7.013574 7.768235 19 6 0 2.936714 4.705304 11.327124 20 6 0 0.108124 6.427783 8.697541 21 6 0 -0.141899 6.379903 10.075003 22 6 0 0.780113 5.813255 10.940719 23 6 0 1.975545 5.292001 10.432129 24 6 0 2.241620 5.342816 9.059775 25 6 0 1.310197 5.908536 8.201747 26 6 0 0.055289 9.666599 2.739411 27 6 0 1.169634 9.361751 1.958926 28 6 0 1.256971 9.855234 0.666152 29 6 0 0.273907 10.652364 0.102180 30 6 0 -0.842609 10.962897 0.872021 31 6 0 -0.929582 10.468185 2.162356 32 1 0 4.074047 11.786632 5.917667 33 1 0 0.802501 12.521167 3.448686 34 1 0 0.991257 7.991009 5.300426 35 1 0 -2.195770 8.921251 4.114668 36 1 0 -2.751498 7.047805 8.933993 37 1 0 -1.055191 6.803791 10.478650 38 1 0 0.585922 5.779224 12.006684 39 1 0 3.170614 4.938306 8.674159 40 1 0 1.505617 5.945872 7.136355 41 1 0 1.963354 8.748322 2.365247 42 1 0 0.385671 11.017502 -0.911569 43 1 0 -1.644738 11.582289 0.488370 44 1 0 -0.932453 11.037385 4.898112 45 1 0 -0.174740 10.048390 6.167504 46 1 0 -0.408022 6.477778 3.652712 47 1 0 -2.184052 6.456686 3.607639 48 1 0 -1.278014 7.380614 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820253 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664645 4.225886 4.798064 0.000000 5 N 5.453019 3.849069 5.507467 2.823070 0.000000 6 N 5.976567 5.150988 6.092889 3.062716 1.347996 7 N 7.640091 5.275496 5.404290 4.426976 2.188767 8 N 2.555761 5.212390 7.465869 2.807279 4.376116 9 N 9.344697 12.640887 13.299676 9.070187 10.171555 10 C 7.251192 5.802737 5.989135 4.010240 2.081229 11 C 6.587571 3.970859 5.063415 3.752873 1.345897 12 C 4.073235 2.990382 5.799845 2.416511 1.448734 13 C 4.022459 2.864279 4.882264 1.404386 2.478596 14 C 2.841782 2.977722 5.883568 2.439741 3.839576 15 C 3.722804 3.833532 5.628251 2.923690 5.025813 16 C 1.735085 4.170687 7.187048 2.960861 4.267562 17 C 1.717396 6.246247 9.560646 5.022276 5.933535 18 C 2.539891 6.278371 8.839497 4.126884 5.347076 19 C 8.189898 11.526694 12.394036 8.040657 9.175913 20 C 3.985000 7.572574 9.566472 4.811166 6.058045 21 C 4.697755 8.640256 10.910398 6.128397 7.046204 22 C 6.072622 9.873480 11.727307 7.017820 7.956924 23 C 6.756356 10.156448 11.333933 6.819883 8.000867 24 C 6.293372 9.272629 10.048607 5.668957 7.146848 25 C 4.977363 7.950248 9.091930 4.531194 6.123476 26 C 5.238781 2.370164 3.619858 2.354004 2.965836 27 C 6.417265 3.621917 2.346136 2.648049 3.586701 28 C 7.574850 4.073366 1.342717 4.033842 4.586450 29 C 7.798164 3.615651 2.348522 4.944303 5.058955 30 C 6.863521 2.344520 3.606829 4.793039 4.637346 31 C 5.543813 1.354143 4.062137 3.677473 3.626845 32 H 8.053032 6.876838 6.619370 4.733866 3.122420 33 H 6.741931 3.354797 4.852949 4.236788 2.134844 34 H 4.181187 4.770742 5.748198 0.973760 3.183618 35 H 2.831897 2.246966 6.200328 3.357537 4.126196 36 H 2.453791 7.148896 10.638359 6.086180 6.859429 37 H 4.418922 8.628461 11.412592 6.622111 7.290786 38 H 6.772904 10.727145 12.768322 8.038056 8.804891 39 H 7.120564 9.733179 9.916228 5.859199 7.478556 40 H 4.917208 7.348728 8.096124 3.682515 5.626210 41 H 6.584178 4.512205 2.586957 2.259943 3.711552 42 H 8.830689 4.506544 2.587024 5.986982 6.021196 43 H 7.284464 2.556014 4.507962 5.759129 5.368647 44 H 4.099455 2.295427 6.129107 3.358712 2.079729 45 H 3.528923 3.834562 6.740013 2.710525 2.046094 46 H 4.207800 4.674330 5.550674 2.576374 5.129760 47 H 3.481382 4.403174 6.597173 3.915380 5.940055 48 H 4.618327 3.532663 4.883502 3.300201 5.219040 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464677 6.428642 0.000000 9 N 9.207703 11.315543 7.629617 0.000000 10 C 1.319421 1.359552 5.750813 10.006734 0.000000 11 C 2.202126 1.319630 5.653457 11.360771 2.087868 12 C 2.432791 3.601823 3.346450 10.005902 3.472367 13 C 3.282607 4.360225 2.972065 10.022118 4.254809 14 C 4.611708 5.855507 2.478428 10.051283 5.708328 15 C 5.705193 6.848982 3.166111 10.353220 6.717505 16 C 4.736521 6.420752 1.301190 8.886270 5.995693 17 C 6.081381 8.065495 2.308009 7.753436 7.398750 18 C 5.284341 7.388141 1.381191 6.860739 6.590690 19 C 8.279846 10.440562 6.489054 1.157718 9.161273 20 C 5.670714 7.897808 2.466489 5.386494 6.901224 21 C 6.584505 8.831965 3.731383 4.830817 7.779372 22 C 7.306493 9.560838 4.876787 3.507953 8.398342 23 C 7.221276 9.439860 5.083080 2.596146 8.218834 24 C 6.396927 8.569892 4.250929 3.509538 7.389166 25 C 5.566079 7.756436 2.869537 4.833135 6.685903 26 C 3.978701 4.260562 4.437481 11.381256 4.575094 27 C 4.322979 4.305417 5.222540 11.599580 4.647610 28 C 5.389994 4.840299 6.571115 12.929709 5.466888 29 C 6.083148 5.309346 7.227439 13.990046 6.150560 30 C 5.843949 5.269043 6.685735 13.817489 6.095179 31 C 4.859067 4.763420 5.349144 12.575023 5.355993 32 H 2.099207 2.151594 6.380438 9.735550 1.080589 33 H 3.230347 2.149850 6.130027 12.292366 3.149119 34 H 3.184516 4.939130 1.996269 8.188117 4.300762 35 H 5.108030 6.107521 3.321350 10.945042 6.144377 36 H 6.957275 8.965123 3.350487 7.704958 8.263797 37 H 6.952208 9.151552 4.067927 5.637019 8.173026 38 H 8.139218 10.377395 5.836371 3.485728 9.203289 39 H 6.652040 8.716297 4.893909 3.488758 7.521956 40 H 5.146675 7.227733 2.520381 5.649501 6.236552 41 H 4.117571 4.374755 4.992351 10.825810 4.447766 42 H 7.020268 6.016850 8.302761 15.001183 6.959681 43 H 6.640623 5.952201 7.431850 14.707576 6.870631 44 H 3.261989 3.974659 4.036348 10.907593 4.128460 45 H 2.514258 4.194643 2.729267 9.137427 3.750340 46 H 5.575807 6.859383 2.970307 9.616424 6.573414 47 H 6.619092 7.851084 3.465978 10.531838 7.694367 48 H 6.029991 6.829795 4.171025 11.311914 6.892306 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756165 2.548378 1.560125 0.000000 15 C 5.825258 3.914306 2.550549 1.534564 0.000000 16 C 5.433259 2.956447 2.519248 1.506547 2.483370 17 C 7.214495 4.762014 4.812068 3.914128 4.678552 18 C 6.674029 4.354095 4.270815 3.670322 4.345712 19 C 10.400444 8.933152 8.942105 8.924771 9.257301 20 C 7.397353 5.332073 5.290025 4.937468 5.477225 21 C 8.384943 6.363270 6.525772 6.143777 6.767202 22 C 9.270144 7.443651 7.596312 7.343464 7.881428 23 C 9.271373 7.635712 7.632731 7.538687 7.920501 24 C 8.389079 6.804381 6.612758 6.601526 6.860807 25 C 7.406282 5.607178 5.355475 5.238498 5.550079 26 C 3.204745 2.505952 1.524019 2.531181 3.008089 27 C 3.581222 3.566360 2.536461 3.624464 3.678038 28 C 4.212679 4.696455 3.806789 4.770067 4.688056 29 C 4.522306 5.052054 4.347542 5.121789 5.141995 30 C 4.224778 4.366847 3.843047 4.414746 4.684274 31 C 3.570058 3.090481 2.553975 3.112022 3.646435 32 H 3.131143 4.457895 5.180793 6.613874 7.562435 33 H 1.081540 2.859105 3.531495 4.813195 5.838040 34 H 4.318434 2.635002 1.931289 2.521939 3.087169 35 H 4.885363 2.765283 2.165575 1.093144 2.160361 36 H 8.138239 5.719137 5.870145 4.950113 5.679502 37 H 8.620213 6.508325 6.806844 6.303687 7.044446 38 H 10.108638 8.302798 8.556074 8.275109 8.863069 39 H 8.643855 7.270222 6.963135 7.082446 7.203654 40 H 6.853354 5.127445 4.643975 4.613828 4.771993 41 H 3.884464 3.816383 2.738218 3.875894 3.821540 42 H 5.345816 6.096888 5.430437 6.173876 6.111694 43 H 4.883298 5.043548 4.687997 5.084984 5.401474 44 H 2.742171 1.091383 2.188265 2.814227 4.237460 45 H 3.313247 1.091540 2.178847 2.763489 4.186620 46 H 5.991907 4.195688 2.767951 2.164035 1.091870 47 H 6.786330 4.711888 3.502371 2.170384 1.092123 48 H 5.787560 4.240168 2.810769 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715897 3.025204 2.502091 3.721552 1.400788 22 C 5.972974 4.402922 3.774322 2.455155 2.420963 23 C 6.315769 5.196214 4.264614 1.438428 2.790350 24 C 5.539449 4.938573 3.764854 2.455697 2.420779 25 C 4.155192 3.758078 2.486973 3.723077 1.400146 26 C 3.861146 6.236694 5.761375 10.327918 6.781744 27 C 4.888403 7.255707 6.591159 10.609816 7.425894 28 C 6.138532 8.540382 7.941082 11.958246 8.807410 29 C 6.574914 8.973698 8.563274 12.979116 9.578873 30 C 5.853509 8.176290 7.947073 12.757348 9.094499 31 C 4.505105 6.810751 6.585072 11.495739 7.753085 32 H 6.788902 8.019771 7.120519 8.983371 7.223123 33 H 5.690470 7.598491 7.197693 11.300989 8.072297 34 H 2.504676 4.260981 3.244865 7.134546 3.842394 35 H 2.120530 4.257474 4.328009 9.804902 5.703335 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817795 2.736308 2.724473 4.588993 2.160332 38 H 6.862295 5.069988 4.650051 2.672326 3.405782 39 H 6.185076 5.878850 4.636389 2.673429 3.405574 40 H 3.774796 4.025601 2.684694 4.598869 2.150006 41 H 4.927418 7.185816 6.345002 9.879710 6.994621 42 H 7.640291 10.040527 9.641589 14.004902 10.652585 43 H 6.486266 8.714672 8.629123 13.629424 9.850480 44 H 3.346462 5.072598 4.942867 9.818243 6.063571 45 H 2.568046 3.920138 3.501871 8.053036 4.426048 46 H 2.756483 4.792947 4.176466 8.557192 5.071411 47 H 2.695903 4.495537 4.397017 9.427621 5.582295 48 H 3.437555 5.712107 5.400467 10.232210 6.522814 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040658 9.090385 9.055518 7.963803 6.747959 27 C 8.745413 9.665203 9.434380 8.229402 7.135633 28 C 10.127252 11.051322 10.803414 9.580415 8.506729 29 C 10.857441 11.880537 11.761672 10.597250 9.443558 30 C 10.304839 11.425004 11.467202 10.398899 9.160023 31 C 8.941168 10.082216 10.179479 9.159712 7.891847 32 H 8.018127 8.471262 8.183172 7.399553 6.885339 33 H 9.083782 10.056199 10.119553 9.224105 8.159426 34 H 5.164910 6.049802 5.881143 4.765401 3.585538 35 H 6.797236 8.069107 8.395333 7.546503 6.170289 36 H 2.925407 4.245391 5.260437 5.277693 4.281529 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335577 9.140754 8.776154 7.516090 6.523475 42 H 11.936936 12.950541 12.805801 11.622148 10.488509 43 H 11.010308 12.182498 12.310666 11.291757 10.020943 44 H 7.008375 8.169303 8.490655 7.734487 6.499891 45 H 5.359797 6.452263 6.740473 6.028802 4.845779 46 H 6.428548 7.414061 7.283403 6.127404 4.895920 47 H 6.782558 7.935638 8.076658 7.110069 5.797937 48 H 7.827485 8.928389 8.918411 7.807384 6.525358 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544932 5.476066 6.264553 7.039000 7.092996 33 H 3.034791 3.512276 3.880237 3.869231 3.431297 34 H 3.200381 3.616127 5.002242 5.883805 5.639676 35 H 2.741194 4.020847 4.968501 5.019574 4.063757 36 H 7.287591 8.329536 9.607636 10.007339 9.163361 37 H 8.326143 9.169444 10.532925 11.146710 10.470466 38 H 10.063579 10.683289 12.069459 12.867093 12.364946 39 H 8.202637 8.286443 9.589910 10.701411 10.643073 40 H 5.939729 6.211834 7.563627 8.552649 8.362212 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166819 1.083626 44 H 2.741292 3.983131 4.909230 4.960294 4.027782 45 H 3.456950 4.471124 5.687880 6.111811 5.415211 46 H 3.349233 3.698001 4.806137 5.522543 5.295035 47 H 4.008992 4.733378 5.660663 5.994458 5.439578 48 H 2.668673 3.179046 3.942075 4.286182 3.916989 31 32 33 34 35 31 C 0.000000 32 H 6.393509 0.000000 33 H 2.978169 4.163943 0.000000 34 H 4.435482 4.928623 4.897642 0.000000 35 H 2.794237 7.125434 4.732078 3.525409 0.000000 36 H 7.802143 8.839839 8.525091 5.301005 5.200434 37 H 9.088691 8.481765 9.249854 5.693105 6.803294 38 H 11.008811 9.237537 10.896790 7.073203 8.938347 39 H 9.476009 7.437339 9.508592 5.044866 8.090171 40 H 7.149977 6.495884 7.571511 2.796031 5.628830 41 H 3.371672 5.128941 4.093383 3.183358 4.515384 42 H 3.388311 7.799625 4.631046 6.936518 6.026705 43 H 2.134222 7.888189 3.953978 6.557564 4.531534 44 H 2.794344 5.163904 2.704165 3.625317 2.586074 45 H 4.097222 4.597400 3.802841 2.518767 3.093403 46 H 4.291449 7.307729 6.166810 2.638715 3.062679 47 H 4.444622 8.538639 6.761856 3.911811 2.516207 48 H 3.115891 7.775885 5.644766 3.736542 2.484341 36 37 38 39 40 36 H 0.000000 37 H 2.307156 0.000000 38 H 4.710531 2.465335 0.000000 39 H 6.291972 4.959198 4.300407 0.000000 40 H 4.750662 4.297057 4.959206 2.480372 0.000000 41 H 8.262566 8.872436 10.181855 7.468338 5.552181 42 H 11.069571 12.229821 13.941339 11.687545 9.578350 43 H 9.649611 11.089964 13.089040 11.590395 9.267666 44 H 5.959362 7.005768 8.971372 8.263925 6.072678 45 H 4.826660 5.467046 7.273267 6.602096 4.537943 46 H 5.805923 6.864295 8.441846 6.355434 4.010076 47 H 5.389013 6.971772 8.869931 7.526457 5.130929 48 H 6.710886 8.106935 9.920524 8.073340 5.681935 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476708 5.957369 4.500011 0.000000 45 H 4.551789 7.167044 6.063523 1.778650 0.000000 46 H 3.526523 6.486271 6.131766 4.755635 4.373543 47 H 4.898583 6.915762 6.024326 4.920836 4.846709 48 H 3.518238 5.189451 4.628721 4.444692 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363016 0.0722638 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9463611193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000022 -0.000014 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2022 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000010 -0.000003392 -0.000001774 2 9 -0.000001034 -0.000001593 -0.000000479 3 9 0.000001562 0.000003789 0.000001289 4 8 0.000000734 0.000001288 -0.000000070 5 7 -0.000001497 0.000001130 0.000000914 6 7 -0.000002847 0.000001283 0.000002022 7 7 -0.000003991 0.000002927 0.000001936 8 7 0.000000333 -0.000001246 -0.000000366 9 7 0.000001208 0.000001285 0.000000306 10 6 -0.000003756 0.000002518 0.000002377 11 6 -0.000002767 0.000001953 0.000001726 12 6 -0.000002142 -0.000000167 0.000000582 13 6 0.000000379 0.000000038 -0.000000143 14 6 0.000000313 -0.000001639 -0.000000930 15 6 0.000002457 -0.000000885 -0.000001296 16 6 0.000000445 -0.000001902 -0.000001376 17 6 0.000000325 -0.000003643 -0.000001876 18 6 0.000000533 -0.000001959 -0.000000447 19 6 0.000001266 0.000000544 0.000000117 20 6 0.000000617 -0.000001249 -0.000000972 21 6 0.000000027 -0.000001903 -0.000001006 22 6 -0.000000215 -0.000001110 -0.000000562 23 6 0.000000866 0.000000125 -0.000000428 24 6 0.000001557 0.000000707 -0.000000328 25 6 0.000001074 0.000000140 -0.000000270 26 6 0.000000030 0.000000565 0.000000418 27 6 0.000000806 0.000001969 0.000000716 28 6 0.000001105 0.000002398 0.000000896 29 6 0.000000315 0.000001700 0.000000637 30 6 -0.000000291 0.000000326 0.000000280 31 6 -0.000000383 -0.000000133 0.000000067 32 1 -0.000003429 0.000003589 0.000002782 33 1 -0.000002936 0.000000957 0.000001617 34 1 0.000000737 0.000000666 0.000000278 35 1 0.000000177 -0.000002143 -0.000000996 36 1 -0.000000198 -0.000004195 -0.000001969 37 1 -0.000000584 -0.000003018 -0.000001152 38 1 -0.000000317 -0.000001807 -0.000000692 39 1 0.000002084 0.000001750 0.000000173 40 1 0.000001848 0.000000565 -0.000000227 41 1 0.000001270 0.000002587 0.000000856 42 1 0.000000496 0.000002082 0.000000819 43 1 -0.000000681 -0.000000420 0.000000018 44 1 -0.000002254 -0.000001085 0.000000341 45 1 -0.000001644 -0.000000687 0.000000169 46 1 0.000002874 -0.000000180 -0.000000985 47 1 0.000002928 -0.000001904 -0.000001876 48 1 0.000002595 -0.000000619 -0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004195 RMS 0.000001592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000147 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 73 76 77 78 96 103 105 108 110 112 170 DE= -4.55D-12 DEPred=-3.73D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00175 0.00225 0.00304 0.00431 0.00478 Eigenvalues --- 0.00708 0.00878 0.00956 0.01359 0.01579 Eigenvalues --- 0.01667 0.01815 0.01881 0.02041 0.02106 Eigenvalues --- 0.02150 0.02154 0.02183 0.02189 0.02204 Eigenvalues --- 0.02210 0.02218 0.02232 0.02235 0.02251 Eigenvalues --- 0.02266 0.02280 0.02301 0.02352 0.02395 Eigenvalues --- 0.02515 0.02780 0.03369 0.03993 0.04537 Eigenvalues --- 0.04716 0.05105 0.05142 0.05385 0.05575 Eigenvalues --- 0.05669 0.05767 0.06509 0.06792 0.07029 Eigenvalues --- 0.07394 0.08479 0.08910 0.09538 0.12396 Eigenvalues --- 0.15019 0.15261 0.15673 0.15749 0.15909 Eigenvalues --- 0.15954 0.15972 0.15995 0.15996 0.16005 Eigenvalues --- 0.16013 0.16024 0.16159 0.17198 0.17938 Eigenvalues --- 0.18724 0.19431 0.20140 0.21999 0.22117 Eigenvalues --- 0.22729 0.22839 0.23153 0.23963 0.24180 Eigenvalues --- 0.24371 0.24545 0.24658 0.24930 0.25022 Eigenvalues --- 0.25295 0.25816 0.26140 0.26454 0.28133 Eigenvalues --- 0.28922 0.29500 0.30019 0.30368 0.31587 Eigenvalues --- 0.33032 0.33627 0.34016 0.34483 0.34555 Eigenvalues --- 0.34624 0.34684 0.35063 0.35141 0.35412 Eigenvalues --- 0.35484 0.35509 0.35552 0.35574 0.35647 Eigenvalues --- 0.35721 0.35949 0.36249 0.36398 0.36741 Eigenvalues --- 0.38542 0.39226 0.40593 0.42565 0.42700 Eigenvalues --- 0.43294 0.43764 0.45143 0.45844 0.46191 Eigenvalues --- 0.46660 0.46870 0.47075 0.47568 0.47981 Eigenvalues --- 0.48707 0.49306 0.49899 0.51220 0.53375 Eigenvalues --- 0.53854 0.54255 0.55699 0.57689 0.60583 Eigenvalues --- 0.64320 0.67036 1.29504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.25795529D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75368384D-03 Quartic linear search produced a step of -0.42894. Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 0.00000 1.93152 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92784 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 -0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 0.00000 2.16036 A42 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 -0.00000 0.00000 0.00000 2.08473 A47 2.20438 0.00000 -0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 -0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 0.00000 2.08147 A51 2.10540 0.00000 -0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 -0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 -0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 -0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 -0.00000 -0.00000 0.00000 0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 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0.00000 0.00001 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D12 -3.07727 -0.00000 -0.00000 -0.00000 -0.00001 -3.07727 D13 0.07167 -0.00000 -0.00000 -0.00001 -0.00001 0.07166 D14 -1.57958 0.00000 -0.00000 0.00000 0.00000 -1.57957 D15 2.56553 -0.00000 -0.00000 0.00000 0.00000 2.56553 D16 0.51207 -0.00000 -0.00000 0.00000 0.00000 0.51207 D17 1.48216 0.00000 0.00000 0.00001 0.00001 1.48217 D18 -0.65593 0.00000 0.00000 0.00001 0.00001 -0.65592 D19 -2.70938 0.00000 0.00000 0.00001 0.00001 -2.70937 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 -0.00000 -0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 -0.00000 -0.00000 0.00000 -0.00000 0.00591 D25 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D27 -3.12794 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 0.00000 -0.00000 -0.00000 -0.00000 -0.01007 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.810040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962889 7.941640 6.658586 2 9 0 -2.021689 10.798241 2.891791 3 9 0 2.340140 9.548733 -0.065751 4 8 0 1.107767 8.410792 4.429551 5 7 0 1.137145 11.162233 5.060789 6 7 0 2.176264 10.890383 5.875297 7 7 0 2.718796 12.534238 4.423071 8 7 0 -0.481001 7.355525 6.489424 9 7 0 3.709351 4.232389 12.048024 10 6 0 3.097606 11.737369 5.457425 11 6 0 1.480021 12.138087 4.199635 12 6 0 -0.086305 10.389860 5.134537 13 6 0 -0.045586 9.171305 4.177167 14 6 0 -1.328667 8.303244 4.362006 15 6 0 -1.298360 7.074229 3.443590 16 6 0 -1.460465 7.856828 5.794844 17 6 0 -2.194805 7.253628 8.031953 18 6 0 -0.875209 7.013566 7.768233 19 6 0 2.936712 4.705317 11.327137 20 6 0 0.108122 6.427778 8.697542 21 6 0 -0.141896 6.379919 10.075006 22 6 0 0.780116 5.813276 10.940725 23 6 0 1.975542 5.292008 10.432137 24 6 0 2.241612 5.342802 9.059781 25 6 0 1.310189 5.908517 8.201750 26 6 0 0.055290 9.666598 2.739411 27 6 0 1.169636 9.361756 1.958925 28 6 0 1.256974 9.855250 0.666156 29 6 0 0.273911 10.652385 0.102189 30 6 0 -0.842606 10.962911 0.872033 31 6 0 -0.929580 10.468189 2.162363 32 1 0 4.074055 11.786634 5.917633 33 1 0 0.802477 12.521172 3.448698 34 1 0 0.991265 7.990998 5.300418 35 1 0 -2.195768 8.921246 4.114669 36 1 0 -2.751503 7.047795 8.933986 37 1 0 -1.055183 6.803819 10.478651 38 1 0 0.585930 5.779262 12.006692 39 1 0 3.170601 4.938280 8.674166 40 1 0 1.505605 5.945838 7.136357 41 1 0 1.963356 8.748324 2.365242 42 1 0 0.385675 11.017532 -0.911556 43 1 0 -1.644735 11.582306 0.488385 44 1 0 -0.932450 11.037368 4.898129 45 1 0 -0.174717 10.048370 6.167508 46 1 0 -0.408029 6.477769 3.652701 47 1 0 -2.184059 6.456684 3.607627 48 1 0 -1.278017 7.380615 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820246 0.000000 3 F 8.713299 5.416076 0.000000 4 O 4.664648 4.225887 4.798062 0.000000 5 N 5.453023 3.849062 5.507449 2.823075 0.000000 6 N 5.976581 5.150981 6.092859 3.062718 1.347996 7 N 7.640093 5.275481 5.404271 4.426992 2.188766 8 N 2.555761 5.212387 7.465877 2.807285 4.376119 9 N 9.344698 12.640880 13.299691 9.070194 10.171550 10 C 7.251203 5.802725 5.989103 4.010249 2.081227 11 C 6.587568 3.970846 5.063406 3.752887 1.345897 12 C 4.073235 2.990384 5.799839 2.416511 1.448734 13 C 4.022459 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977721 5.883572 2.439742 3.839577 15 C 3.722803 3.833531 5.628262 2.923691 5.025813 16 C 1.735085 4.170684 7.187052 2.960865 4.267566 17 C 1.717396 6.246240 9.560651 5.022281 5.933541 18 C 2.539891 6.278366 8.839505 4.126891 5.347080 19 C 8.189899 11.526687 12.394050 8.040663 9.175910 20 C 3.985000 7.572568 9.566482 4.811172 6.058047 21 C 4.697755 8.640242 10.910401 6.128398 7.046195 22 C 6.072622 9.873466 11.727311 7.017822 7.956913 23 C 6.756356 10.156441 11.333945 6.819889 8.000865 24 C 6.293372 9.272630 10.048627 5.668968 7.146857 25 C 4.977363 7.950250 9.091949 4.531207 6.123489 26 C 5.238780 2.370164 3.619858 2.354003 2.965827 27 C 6.417266 3.621917 2.346136 2.648047 3.586688 28 C 7.574851 4.073366 1.342718 4.033840 4.586432 29 C 7.798164 3.615651 2.348522 4.944302 5.058936 30 C 6.863518 2.344520 3.606829 4.793038 4.637330 31 C 5.543809 1.354142 4.062138 3.677473 3.626834 32 H 8.053048 6.876826 6.619331 4.733873 3.122419 33 H 6.741920 3.354780 4.852953 4.236803 2.134843 34 H 4.181196 4.770744 5.748197 0.973760 3.183621 35 H 2.831893 2.246964 6.200332 3.357537 4.126194 36 H 2.453791 7.148888 10.638364 6.086186 6.859434 37 H 4.418923 8.628441 11.412589 6.622109 7.290769 38 H 6.772905 10.727127 12.768322 8.038055 8.804874 39 H 7.120565 9.733185 9.916254 5.859213 7.478572 40 H 4.917208 7.348739 8.096151 3.682536 5.626236 41 H 6.584181 4.512206 2.586957 2.259941 3.711544 42 H 8.830688 4.506544 2.587024 5.986981 6.021176 43 H 7.284460 2.556015 4.507961 5.759128 5.368631 44 H 4.099442 2.295433 6.129110 3.358713 2.079730 45 H 3.528934 3.834571 6.740004 2.710520 2.046094 46 H 4.207800 4.674331 5.550688 2.576376 5.129765 47 H 3.481382 4.403170 6.597185 3.915382 5.940056 48 H 4.618326 3.532662 4.883513 3.300198 5.219037 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464687 6.428653 0.000000 9 N 9.207703 11.315555 7.629618 0.000000 10 C 1.319421 1.359553 5.750826 10.006745 0.000000 11 C 2.202126 1.319630 5.653462 11.360774 2.087867 12 C 2.432790 3.601824 3.346444 10.005886 3.472366 13 C 3.282605 4.360229 2.972066 10.022117 4.254809 14 C 4.611711 5.855510 2.478430 10.051286 5.708331 15 C 5.705194 6.848987 3.166118 10.353236 6.717508 16 C 4.736531 6.420759 1.301190 8.886271 5.995703 17 C 6.081398 8.065503 2.308009 7.753436 7.398766 18 C 5.284355 7.388152 1.381191 6.860739 6.590706 19 C 8.279848 10.440575 6.489055 1.157718 9.161286 20 C 5.670725 7.897820 2.466489 5.386494 6.901241 21 C 6.584506 8.831963 3.731381 4.830817 7.779377 22 C 7.306491 9.560838 4.876785 3.507953 8.398346 23 C 7.221280 9.439872 5.083080 2.596146 8.218848 24 C 6.396942 8.569920 4.250931 3.509540 7.389194 25 C 5.566099 7.756465 2.869539 4.833137 6.685932 26 C 3.978688 4.260556 4.437483 11.381259 4.575082 27 C 4.322958 4.305410 5.222545 11.599589 4.647591 28 C 5.389967 4.840280 6.571121 12.929719 5.466859 29 C 6.083121 5.309318 7.227444 13.990052 6.150528 30 C 5.843928 5.269016 6.685737 13.817490 6.095152 31 C 4.859053 4.763403 5.349145 12.575022 5.355975 32 H 2.099207 2.151593 6.380455 9.735569 1.080589 33 H 3.230348 2.149850 6.130027 12.292366 3.149118 34 H 3.184516 4.939143 1.996279 8.188120 4.300770 35 H 5.108030 6.107517 3.321350 10.945041 6.144375 36 H 6.957294 8.965131 3.350487 7.704958 8.263815 37 H 6.952203 9.151539 4.067924 5.637018 8.173022 38 H 8.139210 10.377385 5.836369 3.485726 9.203285 39 H 6.652061 8.716336 4.893912 3.488760 7.521992 40 H 5.146706 7.227777 2.520386 5.649502 6.236594 41 H 4.117552 4.374756 4.992359 10.825823 4.447753 42 H 7.020239 6.016819 8.302766 15.001190 6.959645 43 H 6.640603 5.952170 7.431851 14.707575 6.870604 44 H 3.261988 3.974657 4.036334 10.907569 4.128458 45 H 2.514256 4.194641 2.729259 9.137401 3.750337 46 H 5.575811 6.859397 2.970316 9.616444 6.573424 47 H 6.619096 7.851088 3.465988 10.531859 7.694372 48 H 6.029986 6.829795 4.171031 11.311930 6.892303 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548379 1.560126 0.000000 15 C 5.825261 3.914306 2.550550 1.534563 0.000000 16 C 5.433261 2.956446 2.519249 1.506547 2.483372 17 C 7.214496 4.762010 4.812069 3.914128 4.678554 18 C 6.674033 4.354088 4.270816 3.670324 4.345719 19 C 10.400447 8.933138 8.942104 8.924773 9.257315 20 C 7.397357 5.332063 5.290024 4.937470 5.477235 21 C 8.384933 6.363250 6.525766 6.143775 6.767212 22 C 9.270134 7.443630 7.596306 7.343463 7.881440 23 C 9.271376 7.635698 7.632730 7.538689 7.920514 24 C 8.389096 6.804376 6.612763 6.601530 6.860819 25 C 7.406302 5.607176 5.355481 5.238503 5.550089 26 C 3.204742 2.505950 1.524018 2.531182 3.008091 27 C 3.581220 3.566357 2.536460 3.624467 3.678045 28 C 4.212668 4.696450 3.806789 4.770070 4.688065 29 C 4.522287 5.052049 4.347542 5.121793 5.142003 30 C 4.224758 4.366844 3.843047 4.414748 4.684279 31 C 3.570044 3.090480 2.553975 3.112023 3.646438 32 H 3.131142 4.457894 5.180793 6.613878 7.562439 33 H 1.081539 2.859105 3.531500 4.813193 5.838042 34 H 4.318444 2.634998 1.931289 2.521944 3.087176 35 H 4.885357 2.765283 2.165575 1.093144 2.160361 36 H 8.138239 5.719133 5.870146 4.950113 5.679505 37 H 8.620193 6.508300 6.806834 6.303683 7.044455 38 H 10.108620 8.302773 8.556065 8.275107 8.863081 39 H 8.643883 7.270223 6.963143 7.082452 7.203667 40 H 6.853389 5.127455 4.643989 4.613836 4.772003 41 H 3.884470 3.816379 2.738217 3.875897 3.821547 42 H 5.345795 6.096883 5.430437 6.173880 6.111703 43 H 4.883275 5.043546 4.687997 5.084986 5.401479 44 H 2.742169 1.091383 2.188266 2.814223 4.237457 45 H 3.313245 1.091540 2.178847 2.763495 4.186623 46 H 5.991917 4.195689 2.767953 2.164035 1.091870 47 H 6.786331 4.711889 3.502371 2.170383 1.092123 48 H 5.787560 4.240167 2.810768 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715895 3.025206 2.502091 3.721552 1.400788 22 C 5.972972 4.402923 3.774322 2.455156 2.420963 23 C 6.315769 5.196214 4.264614 1.438429 2.790350 24 C 5.539451 4.938571 3.764853 2.455698 2.420779 25 C 4.155193 3.758077 2.486973 3.723078 1.400146 26 C 3.861146 6.236693 5.761376 10.327920 6.781745 27 C 4.888406 7.255710 6.591164 10.609824 7.425900 28 C 6.138535 8.540385 7.941088 11.958254 8.807417 29 C 6.574916 8.973698 8.563277 12.979121 9.578877 30 C 5.853510 8.176288 7.947073 12.757348 9.094499 31 C 4.505104 6.810747 6.585071 11.495737 7.753084 32 H 6.788915 8.019794 7.120542 8.983391 7.223147 33 H 5.690467 7.598483 7.197690 11.300989 8.072295 34 H 2.504684 4.260991 3.244875 7.134550 3.842402 35 H 2.120529 4.257471 4.328007 9.804901 5.703333 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817793 2.736312 2.724473 4.588993 2.160332 38 H 6.862293 5.069990 4.650051 2.672326 3.405782 39 H 6.185078 5.878848 4.636389 2.673430 3.405574 40 H 3.774800 4.025599 2.684695 4.598869 2.150006 41 H 4.927422 7.185822 6.345010 9.879721 6.994630 42 H 7.640294 10.040528 9.641593 14.004908 10.652589 43 H 6.486266 8.714668 8.629122 13.629423 9.850478 44 H 3.346451 5.072582 4.942850 9.818219 6.063551 45 H 2.568051 3.920140 3.501864 8.053011 4.426032 46 H 2.756484 4.792951 4.176475 8.557210 5.071423 47 H 2.695906 4.495541 4.397027 9.427640 5.582308 48 H 3.437556 5.712109 5.400473 10.232224 6.522822 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399795 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040653 9.090380 9.055520 7.963812 6.747969 27 C 8.745413 9.665204 9.434387 8.229416 7.135648 28 C 10.127252 11.051322 10.803421 9.580431 8.506745 29 C 10.857437 11.880534 11.761676 10.597263 9.443571 30 C 10.304831 11.424997 11.467202 10.398907 9.160032 31 C 8.941159 10.082208 10.179477 9.159718 7.891854 32 H 8.018140 8.471274 8.183194 7.399588 6.885376 33 H 9.083766 10.056184 10.119552 9.224119 8.159441 34 H 5.164913 6.049804 5.881147 4.765409 3.585549 35 H 6.797231 8.069102 8.395332 7.546505 6.170291 36 H 2.925411 4.245394 5.260437 5.277691 4.281526 37 H 1.084764 2.136120 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335580 9.140759 8.776165 7.516107 6.523492 42 H 11.936932 12.950538 12.805807 11.622162 10.488523 43 H 11.010298 12.182488 12.310665 11.291764 10.020950 44 H 7.008343 8.169272 8.490632 7.734476 6.499881 45 H 5.359773 6.452235 6.740450 6.028787 4.845769 46 H 6.428562 7.414077 7.283420 6.127419 4.895934 47 H 6.782574 7.935656 8.076676 7.110083 5.797949 48 H 7.827494 8.928400 8.918423 7.807397 6.525369 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544918 5.476043 6.264519 7.038963 7.092966 33 H 3.034793 3.512284 3.880238 3.869221 3.431280 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741194 4.020848 4.968504 5.019577 4.063759 36 H 7.287590 8.329539 9.607638 10.007339 9.163357 37 H 8.326133 9.169438 10.532918 11.146700 10.470452 38 H 10.063571 10.683286 12.069455 12.867085 12.364934 39 H 8.202650 8.286463 9.589932 10.701430 10.643087 40 H 5.939747 6.211857 7.563651 8.552670 8.362229 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741296 3.983134 4.909233 4.960298 4.027787 45 H 3.456949 4.471117 5.687873 6.111807 5.415212 46 H 3.349238 3.698011 4.806149 5.522553 5.295043 47 H 4.008993 4.733385 5.660672 5.994466 5.439582 48 H 2.668674 3.179052 3.942085 4.286192 3.916996 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978157 4.163942 0.000000 34 H 4.435483 4.928631 4.897651 0.000000 35 H 2.794238 7.125434 4.732067 3.525414 0.000000 36 H 7.802139 8.839865 8.525081 5.301015 5.200430 37 H 9.088676 8.481770 9.249826 5.693105 6.803286 38 H 11.008798 9.237542 10.896766 7.073202 8.938341 39 H 9.476020 7.437382 9.508616 5.044875 8.090176 40 H 7.149993 6.495931 7.571541 2.796050 5.628837 41 H 3.371672 5.128923 4.093397 3.183357 4.515386 42 H 3.388312 7.799583 4.631034 6.936517 6.026708 43 H 2.134222 7.888158 3.953956 6.557564 4.531535 44 H 2.794349 5.163902 2.704163 3.625313 2.586069 45 H 4.097224 4.597397 3.802839 2.518758 3.093412 46 H 4.291454 7.307739 6.166820 2.638723 3.062679 47 H 4.444623 8.538646 6.761854 3.911821 2.516206 48 H 3.115894 7.775881 5.644766 3.736545 2.484341 36 37 38 39 40 36 H 0.000000 37 H 2.307166 0.000000 38 H 4.710537 2.465335 0.000000 39 H 6.291969 4.959199 4.300408 0.000000 40 H 4.750658 4.297057 4.959206 2.480371 0.000000 41 H 8.262572 8.872434 10.181857 7.468360 5.552207 42 H 11.069571 12.229811 13.941332 11.687566 9.578373 43 H 9.649606 11.089947 13.089026 11.590408 9.267683 44 H 5.959345 7.005729 8.971334 8.263920 6.072682 45 H 4.826663 5.467019 7.273235 6.602084 4.537943 46 H 5.805926 6.864308 8.441863 6.355449 4.010088 47 H 5.389017 6.971788 8.869951 7.526470 5.130937 48 H 6.710888 8.106942 9.920534 8.073354 5.681946 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476710 5.957373 4.500016 0.000000 45 H 4.551780 7.167040 6.063525 1.778651 0.000000 46 H 3.526534 6.486282 6.131772 4.755634 4.373544 47 H 4.898590 6.915771 6.024329 4.920831 4.846715 48 H 3.518243 5.189461 4.628727 4.444692 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363020 0.0722637 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9463607395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000028 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2202. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2245 2149. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2202. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1630 133. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000177 -0.000003755 -0.000001726 2 9 -0.000001106 -0.000001507 -0.000000363 3 9 0.000001519 0.000003769 0.000001341 4 8 0.000000552 0.000001269 0.000000212 5 7 -0.000002706 0.000000685 0.000001164 6 7 -0.000002638 0.000002040 0.000001550 7 7 -0.000003405 0.000002539 0.000002343 8 7 0.000000755 -0.000001241 -0.000000929 9 7 0.000001286 0.000001171 0.000000235 10 6 -0.000002938 0.000002819 0.000002525 11 6 -0.000003092 0.000001590 0.000001696 12 6 -0.000001644 -0.000000084 0.000000408 13 6 0.000000091 -0.000000097 0.000000109 14 6 0.000000603 -0.000001348 -0.000000859 15 6 0.000002394 -0.000000988 -0.000001288 16 6 0.000000336 -0.000001667 -0.000001140 17 6 -0.000000041 -0.000003339 -0.000001573 18 6 0.000000269 -0.000001914 -0.000000895 19 6 0.000000754 0.000000937 -0.000000150 20 6 0.000000530 -0.000001266 -0.000000753 21 6 -0.000000034 -0.000001903 -0.000000706 22 6 0.000000183 -0.000001394 -0.000000649 23 6 0.000001004 -0.000000022 -0.000000181 24 6 0.000001542 0.000000757 -0.000000018 25 6 0.000001481 -0.000000015 -0.000000439 26 6 0.000000192 0.000000574 0.000000266 27 6 0.000000739 0.000002021 0.000000724 28 6 0.000001086 0.000002456 0.000000692 29 6 0.000000310 0.000001616 0.000000732 30 6 -0.000000311 0.000000305 0.000000190 31 6 -0.000000312 -0.000000278 -0.000000024 32 1 -0.000003465 0.000003593 0.000002826 33 1 -0.000003074 0.000001072 0.000001489 34 1 0.000000609 0.000000695 0.000000142 35 1 0.000000256 -0.000002216 -0.000001074 36 1 -0.000000146 -0.000004229 -0.000001934 37 1 -0.000000662 -0.000003017 -0.000001238 38 1 -0.000000372 -0.000001861 -0.000000811 39 1 0.000002049 0.000001848 0.000000183 40 1 0.000001789 0.000000675 -0.000000308 41 1 0.000001252 0.000002609 0.000000865 42 1 0.000000525 0.000002080 0.000000798 43 1 -0.000000713 -0.000000402 0.000000050 44 1 -0.000002277 -0.000001131 0.000000281 45 1 -0.000001845 -0.000000737 0.000000183 46 1 0.000002917 -0.000000194 -0.000000971 47 1 0.000002971 -0.000001900 -0.000001875 48 1 0.000002609 -0.000000616 -0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004229 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000092 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 73 77 96 105 108 110 112 171 DE= -8.64D-12 DEPred=-2.81D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00124 0.00189 0.00314 0.00361 0.00499 Eigenvalues --- 0.00715 0.00843 0.00926 0.01394 0.01573 Eigenvalues --- 0.01692 0.01818 0.01884 0.02041 0.02106 Eigenvalues --- 0.02150 0.02154 0.02176 0.02189 0.02202 Eigenvalues --- 0.02208 0.02216 0.02232 0.02233 0.02245 Eigenvalues --- 0.02265 0.02279 0.02300 0.02370 0.02411 Eigenvalues --- 0.02513 0.02848 0.03460 0.04287 0.04434 Eigenvalues --- 0.04755 0.05017 0.05170 0.05321 0.05562 Eigenvalues --- 0.05669 0.05805 0.06444 0.06883 0.07018 Eigenvalues --- 0.07338 0.08322 0.08754 0.09488 0.12385 Eigenvalues --- 0.14759 0.15032 0.15663 0.15741 0.15909 Eigenvalues --- 0.15943 0.15973 0.15994 0.15999 0.16006 Eigenvalues --- 0.16011 0.16025 0.16156 0.17074 0.17722 Eigenvalues --- 0.18761 0.19425 0.19824 0.21953 0.22031 Eigenvalues --- 0.22670 0.22837 0.23239 0.23923 0.24093 Eigenvalues --- 0.24370 0.24519 0.24642 0.24930 0.24991 Eigenvalues --- 0.25309 0.25714 0.26086 0.26367 0.27807 Eigenvalues --- 0.28357 0.29480 0.29919 0.30300 0.31168 Eigenvalues --- 0.32548 0.33532 0.34064 0.34438 0.34551 Eigenvalues --- 0.34632 0.34679 0.35013 0.35218 0.35412 Eigenvalues --- 0.35489 0.35510 0.35560 0.35577 0.35656 Eigenvalues --- 0.35704 0.35947 0.36101 0.36371 0.36720 Eigenvalues --- 0.38766 0.38954 0.39911 0.42568 0.43085 Eigenvalues --- 0.43297 0.43673 0.45177 0.45844 0.46149 Eigenvalues --- 0.46454 0.46864 0.47067 0.47552 0.47976 Eigenvalues --- 0.48563 0.49105 0.49867 0.51305 0.53356 Eigenvalues --- 0.53580 0.54167 0.54953 0.56524 0.60612 Eigenvalues --- 0.64974 0.66461 1.29661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.48677244D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65183 0.34817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.420679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941672 6.658601 2 9 0 -2.021700 10.798229 2.891774 3 9 0 2.340147 9.548728 -0.065745 4 8 0 1.107774 8.410822 4.429565 5 7 0 1.137131 11.162260 5.060786 6 7 0 2.176236 10.890430 5.875319 7 7 0 2.718795 12.534244 4.423058 8 7 0 -0.480996 7.355529 6.489429 9 7 0 3.709338 4.232324 12.048003 10 6 0 3.097586 11.737403 5.457440 11 6 0 1.480023 12.138090 4.199613 12 6 0 -0.086319 10.389884 5.134531 13 6 0 -0.045586 9.171321 4.177170 14 6 0 -1.328660 8.303249 4.362012 15 6 0 -1.298336 7.074227 3.443605 16 6 0 -1.460458 7.856841 5.794853 17 6 0 -2.194795 7.253655 8.031966 18 6 0 -0.875202 7.013577 7.768241 19 6 0 2.936701 4.705268 11.327123 20 6 0 0.108125 6.427777 8.697546 21 6 0 -0.141886 6.379921 10.075011 22 6 0 0.780122 5.813263 10.940725 23 6 0 1.975537 5.291976 10.432130 24 6 0 2.241601 5.342767 9.059772 25 6 0 1.310182 5.908497 8.201746 26 6 0 0.055289 9.666602 2.739411 27 6 0 1.169640 9.361762 1.958930 28 6 0 1.256976 9.855243 0.666156 29 6 0 0.273907 10.652363 0.102179 30 6 0 -0.842615 10.962888 0.872017 31 6 0 -0.929586 10.468178 2.162352 32 1 0 4.074028 11.786678 5.917663 33 1 0 0.802491 12.521156 3.448654 34 1 0 0.991270 7.991024 5.300429 35 1 0 -2.195765 8.921240 4.114667 36 1 0 -2.751490 7.047830 8.934003 37 1 0 -1.055164 6.803835 10.478661 38 1 0 0.585940 5.779251 12.006693 39 1 0 3.170581 4.938230 8.674152 40 1 0 1.505592 5.945815 7.136352 41 1 0 1.963365 8.748341 2.365255 42 1 0 0.385670 11.017500 -0.911570 43 1 0 -1.644748 11.582271 0.488361 44 1 0 -0.932465 11.037386 4.898113 45 1 0 -0.174735 10.048401 6.167503 46 1 0 -0.408002 6.477775 3.652727 47 1 0 -2.184032 6.456677 3.607640 48 1 0 -1.277988 7.380606 2.395339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820240 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664644 4.225886 4.798061 0.000000 5 N 5.453005 3.849070 5.507455 2.823068 0.000000 6 N 5.976553 5.150990 6.092887 3.062723 1.347996 7 N 7.640076 5.275497 5.404261 4.426967 2.188767 8 N 2.555761 5.212395 7.465874 2.807289 4.376134 9 N 9.344698 12.640903 13.299689 9.070203 10.171600 10 C 7.251178 5.802739 5.989123 4.010240 2.081228 11 C 6.587557 3.970860 5.063387 3.752862 1.345897 12 C 4.073220 2.990385 5.799841 2.416510 1.448734 13 C 4.022452 2.864279 4.882263 1.404386 2.478595 14 C 2.841782 2.977722 5.883570 2.439743 3.839577 15 C 3.722815 3.833531 5.628255 2.923691 5.025811 16 C 1.735085 4.170685 7.187050 2.960865 4.267565 17 C 1.717396 6.246242 9.560648 5.022280 5.933534 18 C 2.539891 6.278373 8.839502 4.126893 5.347089 19 C 8.189898 11.526709 12.394048 8.040673 9.175956 20 C 3.985000 7.572581 9.566479 4.811177 6.058069 21 C 4.697756 8.640256 10.910397 6.128399 7.046211 22 C 6.072623 9.873484 11.727308 7.017825 7.956940 23 C 6.756356 10.156460 11.333943 6.819897 8.000905 24 C 6.293371 9.272647 10.048626 5.668981 7.146904 25 C 4.977362 7.950265 9.091948 4.531220 6.123528 26 C 5.238775 2.370164 3.619858 2.354002 2.965832 27 C 6.417262 3.621917 2.346136 2.648046 3.586692 28 C 7.574848 4.073367 1.342717 4.033839 4.586440 29 C 7.798159 3.615651 2.348522 4.944301 5.058946 30 C 6.863513 2.344520 3.606829 4.793037 4.637341 31 C 5.543803 1.354142 4.062138 3.677472 3.626843 32 H 8.053018 6.876841 6.619362 4.733868 3.122420 33 H 6.741916 3.354795 4.852908 4.236771 2.134843 34 H 4.181189 4.770744 5.748194 0.973760 3.183621 35 H 2.831892 2.246965 6.200330 3.357538 4.126198 36 H 2.453791 7.148888 10.638361 6.086183 6.859425 37 H 4.418925 8.628454 11.412584 6.622105 7.290774 38 H 6.772906 10.727146 12.768319 8.038056 8.804897 39 H 7.120563 9.733203 9.916255 5.859231 7.478628 40 H 4.917205 7.348751 8.096151 3.682555 5.626280 41 H 6.584177 4.512205 2.586957 2.259940 3.711543 42 H 8.830684 4.506544 2.587024 5.986980 6.021187 43 H 7.284455 2.556015 4.507962 5.759128 5.368643 44 H 4.099431 2.295435 6.129109 3.358713 2.079732 45 H 3.528912 3.834569 6.740007 2.710521 2.046093 46 H 4.207809 4.674332 5.550685 2.576378 5.129762 47 H 3.481404 4.403167 6.597176 3.915383 5.940055 48 H 4.618339 3.532662 4.883501 3.300194 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464699 6.428657 0.000000 9 N 9.207758 11.315601 7.629617 0.000000 10 C 1.319421 1.359553 5.750832 10.006796 0.000000 11 C 2.202126 1.319630 5.653471 11.360819 2.087868 12 C 2.432790 3.601824 3.346465 10.005931 3.472366 13 C 3.282611 4.360220 2.972073 10.022133 4.254809 14 C 4.611713 5.855505 2.478428 10.051284 5.708330 15 C 5.705198 6.848975 3.166104 10.353206 6.717505 16 C 4.736526 6.420753 1.301190 8.886271 5.995696 17 C 6.081379 8.065494 2.308009 7.753437 7.398748 18 C 5.284356 7.388154 1.381191 6.860739 6.590704 19 C 8.279898 10.440616 6.489055 1.157718 9.161331 20 C 5.670743 7.897834 2.466489 5.386494 6.901253 21 C 6.584512 8.831974 3.731381 4.830818 7.779380 22 C 7.306511 9.560858 4.876786 3.507954 8.398362 23 C 7.221323 9.439906 5.083080 2.596146 8.218885 24 C 6.396998 8.569958 4.250931 3.509538 7.389241 25 C 5.566145 7.756494 2.869539 4.833136 6.685969 26 C 3.978704 4.260552 4.437487 11.381271 4.575093 27 C 4.322980 4.305398 5.222546 11.599594 4.647604 28 C 5.389993 4.840276 6.571121 12.929723 5.466880 29 C 6.083147 5.309327 7.227445 13.990061 6.150553 30 C 5.843949 5.269032 6.685740 13.817505 6.095176 31 C 4.859069 4.763413 5.349150 12.575038 5.355992 32 H 2.099207 2.151594 6.380458 9.735622 1.080589 33 H 3.230347 2.149850 6.130037 12.292408 3.149119 34 H 3.184525 4.939127 1.996282 8.188130 4.300765 35 H 5.108033 6.107521 3.321351 10.945044 6.144379 36 H 6.957270 8.965120 3.350487 7.704958 8.263793 37 H 6.952192 9.151540 4.067924 5.637019 8.173010 38 H 8.139223 10.377404 5.836370 3.485728 9.203296 39 H 6.652133 8.716383 4.893911 3.488758 7.522055 40 H 5.146764 7.227808 2.520384 5.649501 6.236640 41 H 4.117573 4.374733 4.992358 10.825823 4.447759 42 H 7.020266 6.016830 8.302766 15.001198 6.959673 43 H 6.640623 5.952193 7.431855 14.707592 6.870629 44 H 3.261986 3.974665 4.036357 10.907618 4.128460 45 H 2.514249 4.194642 2.729284 9.137454 3.750334 46 H 5.575816 6.859379 2.970296 9.616403 6.573418 47 H 6.619098 7.851078 3.465973 10.531822 7.694369 48 H 6.029991 6.829781 4.171019 11.311898 6.892300 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336121 1.550192 0.000000 14 C 4.756162 2.548381 1.560126 0.000000 15 C 5.825249 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956449 2.519249 1.506547 2.483371 17 C 7.214494 4.762009 4.812067 3.914128 4.678556 18 C 6.674041 4.354103 4.270820 3.670323 4.345710 19 C 10.400489 8.933180 8.942119 8.924771 9.257287 20 C 7.397376 5.332089 5.290033 4.937469 5.477218 21 C 8.384951 6.363272 6.525773 6.143776 6.767199 22 C 9.270161 7.443659 7.596316 7.343463 7.881422 23 C 9.271412 7.635736 7.632743 7.538688 7.920489 24 C 8.389134 6.804419 6.612779 6.601528 6.860790 25 C 7.406332 5.607214 5.355496 5.238500 5.550063 26 C 3.204732 2.505951 1.524018 2.531182 3.008088 27 C 3.581200 3.566358 2.536460 3.624466 3.678040 28 C 4.212654 4.696452 3.806789 4.770069 4.688059 29 C 4.522285 5.052052 4.347542 5.121790 5.141997 30 C 4.224765 4.366846 3.843047 4.414746 4.684275 31 C 3.570049 3.090482 2.553975 3.112022 3.646435 32 H 3.131143 4.457894 5.180795 6.613877 7.562437 33 H 1.081539 2.859106 3.531483 4.813187 5.838025 34 H 4.318430 2.635005 1.931290 2.521941 3.087168 35 H 4.885362 2.765286 2.165576 1.093144 2.160361 36 H 8.138237 5.719130 5.870144 4.950113 5.679509 37 H 8.620203 6.508313 6.806836 6.303684 7.044448 38 H 10.108646 8.302800 8.556073 8.275108 8.863066 39 H 8.643927 7.270271 6.963162 7.082448 7.203632 40 H 6.853419 5.127496 4.644006 4.613831 4.771971 41 H 3.884441 3.816379 2.738217 3.875896 3.821543 42 H 5.345795 6.096886 5.430437 6.173877 6.111696 43 H 4.883289 5.043548 4.687997 5.084985 5.401475 44 H 2.742180 1.091383 2.188267 2.814228 4.237462 45 H 3.313248 1.091540 2.178847 2.763494 4.186622 46 H 5.991901 4.195690 2.767955 2.164035 1.091870 47 H 6.786323 4.711890 3.502371 2.170383 1.092123 48 H 5.787545 4.240166 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715897 3.025207 2.502091 3.721552 1.400788 22 C 5.972973 4.402924 3.774322 2.455156 2.420963 23 C 6.315769 5.196214 4.264614 1.438428 2.790350 24 C 5.539450 4.938571 3.764853 2.455697 2.420779 25 C 4.155193 3.758076 2.486973 3.723078 1.400146 26 C 3.861146 6.236692 5.761379 10.327931 6.781751 27 C 4.888405 7.255708 6.591164 10.609829 7.425902 28 C 6.138533 8.540383 7.941087 11.958258 8.807418 29 C 6.574915 8.973697 8.563278 12.979129 9.578880 30 C 5.853509 8.176287 7.947076 12.757362 9.094506 31 C 4.505104 6.810747 6.585075 11.495753 7.753092 32 H 6.788906 8.019771 7.120535 8.983437 7.223154 33 H 5.690468 7.598490 7.197702 11.301028 8.072316 34 H 2.504682 4.260988 3.244875 7.134559 3.842406 35 H 2.120529 4.257473 4.328009 9.804905 5.703336 36 H 3.489345 1.079789 2.209215 6.600768 2.935605 37 H 4.817794 2.736313 2.724473 4.588993 2.160332 38 H 6.862295 5.069991 4.650051 2.672326 3.405782 39 H 6.185077 5.878848 4.636389 2.673430 3.405574 40 H 3.774797 4.025597 2.684694 4.598869 2.150006 41 H 4.927421 7.185819 6.345008 9.879722 6.994629 42 H 7.640292 10.040527 9.641593 14.004915 10.652591 43 H 6.486266 8.714668 8.629126 13.629439 9.850486 44 H 3.346458 5.072586 4.942869 9.818266 6.063581 45 H 2.568051 3.920136 3.501881 8.053061 4.426064 46 H 2.756481 4.792948 4.176460 8.557171 5.071398 47 H 2.695907 4.495548 4.397018 9.427606 5.582289 48 H 3.437556 5.712112 5.400465 10.232195 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040658 9.090388 9.055530 7.963823 6.747978 27 C 8.745413 9.665206 9.434391 8.229422 7.135653 28 C 10.127252 11.051324 10.803425 9.580435 8.506748 29 C 10.857441 11.880540 11.761683 10.597269 9.443576 30 C 10.304839 11.425007 11.467213 10.398918 9.160040 31 C 8.941168 10.082220 10.179491 9.159731 7.891865 32 H 8.018136 8.471284 8.183229 7.399638 6.885412 33 H 9.083789 10.056215 10.119586 9.224151 8.159467 34 H 5.164913 6.049807 5.881156 4.765423 3.585563 35 H 6.797236 8.069107 8.395335 7.546506 6.170292 36 H 2.925412 4.245395 5.260437 5.277690 4.281525 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335576 9.140756 8.776165 7.516110 6.523495 42 H 11.936935 12.950544 12.805813 11.622167 10.488526 43 H 11.010308 12.182502 12.310679 11.291776 10.020959 44 H 7.008371 8.169307 8.490675 7.734520 6.499920 45 H 5.359799 6.452270 6.740496 6.028838 4.845816 46 H 6.428540 7.414049 7.283384 6.127380 4.895897 47 H 6.782561 7.935636 8.076645 7.110046 5.797916 48 H 7.827481 8.928382 8.918397 7.807366 6.525342 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544933 5.476062 6.264547 7.038995 7.092994 33 H 3.034768 3.512242 3.880199 3.869197 3.431273 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741193 4.020847 4.968503 5.019575 4.063757 36 H 7.287588 8.329537 9.607636 10.007337 9.163356 37 H 8.326135 9.169436 10.532917 11.146703 10.470459 38 H 10.063578 10.683287 12.069457 12.867092 12.364946 39 H 8.202664 8.286471 9.589938 10.701437 10.643099 40 H 5.939757 6.211864 7.563655 8.552674 8.362236 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741296 3.983134 4.909234 4.960298 4.027788 45 H 3.456949 4.471119 5.687875 6.111809 5.415212 46 H 3.349238 3.698010 4.806147 5.522551 5.295042 47 H 4.008989 4.733379 5.660664 5.994456 5.439574 48 H 2.668668 3.179043 3.942074 4.286182 3.916989 31 32 33 34 35 31 C 0.000000 32 H 6.393509 0.000000 33 H 2.978151 4.163943 0.000000 34 H 4.435483 4.928628 4.897633 0.000000 35 H 2.794237 7.125437 4.732073 3.525412 0.000000 36 H 7.802138 8.839836 8.525089 5.301012 5.200432 37 H 9.088683 8.481748 9.249846 5.693100 6.803293 38 H 11.008810 9.237544 10.896799 7.073203 8.938348 39 H 9.476034 7.437452 9.508651 5.044893 8.090176 40 H 7.150002 6.495979 7.571564 2.796072 5.628834 41 H 3.371672 5.128937 4.093350 3.183354 4.515385 42 H 3.388311 7.799619 4.631013 6.936516 6.026705 43 H 2.134222 7.888188 3.953962 6.557564 4.531534 44 H 2.794350 5.163904 2.704178 3.625319 2.586076 45 H 4.097224 4.597393 3.802845 2.518767 3.093411 46 H 4.291454 7.307735 6.166798 2.638713 3.062679 47 H 4.444618 8.538643 6.761842 3.911814 2.516204 48 H 3.115890 7.775881 5.644743 3.736535 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307168 0.000000 38 H 4.710538 2.465336 0.000000 39 H 6.291968 4.959199 4.300408 0.000000 40 H 4.750656 4.297057 4.959206 2.480372 0.000000 41 H 8.262569 8.872428 10.181852 7.468366 5.552213 42 H 11.069569 12.229814 13.941338 11.687571 9.578375 43 H 9.649606 11.089957 13.089040 11.590420 9.267689 44 H 5.959347 7.005749 8.971369 8.263968 6.072720 45 H 4.826657 5.467033 7.273267 6.602142 4.537993 46 H 5.805926 6.864292 8.441837 6.355405 4.010046 47 H 5.389026 6.971785 8.869934 7.526426 5.130897 48 H 6.710892 8.106936 9.920519 8.073318 5.681914 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476709 5.957373 4.500017 0.000000 45 H 4.551781 7.167042 6.063526 1.778651 0.000000 46 H 3.526533 6.486280 6.131772 4.755638 4.373543 47 H 4.898585 6.915760 6.024321 4.920836 4.846715 48 H 3.518234 5.189451 4.628722 4.444694 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456250344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000035 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2947 2741. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000053 -0.000003619 -0.000001698 2 9 -0.000001008 -0.000001585 -0.000000401 3 9 0.000001601 0.000003787 0.000001253 4 8 0.000000643 0.000000986 0.000000419 5 7 -0.000002133 0.000001061 0.000001214 6 7 -0.000002574 0.000001441 0.000001728 7 7 -0.000003704 0.000002921 0.000002477 8 7 0.000000750 -0.000001061 -0.000000688 9 7 0.000001151 0.000001333 0.000000253 10 6 -0.000003465 0.000002686 0.000002135 11 6 -0.000002880 0.000001579 0.000001669 12 6 -0.000001799 -0.000000399 0.000000446 13 6 -0.000000088 0.000000070 -0.000000013 14 6 0.000000788 -0.000001242 -0.000000852 15 6 0.000002408 -0.000001006 -0.000001206 16 6 0.000000536 -0.000002042 -0.000001074 17 6 0.000000085 -0.000003389 -0.000001686 18 6 0.000000447 -0.000001974 -0.000001040 19 6 0.000001111 0.000000654 -0.000000033 20 6 0.000000585 -0.000001256 -0.000000822 21 6 -0.000000024 -0.000001954 -0.000000976 22 6 0.000000088 -0.000001250 -0.000000679 23 6 0.000000896 0.000000060 -0.000000269 24 6 0.000001462 0.000000744 -0.000000110 25 6 0.000001250 0.000000121 -0.000000349 26 6 0.000000072 0.000000653 0.000000217 27 6 0.000000894 0.000001910 0.000000602 28 6 0.000000905 0.000002432 0.000000928 29 6 0.000000404 0.000001695 0.000000624 30 6 -0.000000236 0.000000277 0.000000237 31 6 -0.000000472 -0.000000134 0.000000054 32 1 -0.000003510 0.000003594 0.000002794 33 1 -0.000003040 0.000001112 0.000001499 34 1 0.000000611 0.000000702 0.000000154 35 1 0.000000211 -0.000002071 -0.000001068 36 1 -0.000000166 -0.000004182 -0.000001945 37 1 -0.000000633 -0.000002993 -0.000001183 38 1 -0.000000343 -0.000001827 -0.000000728 39 1 0.000002080 0.000001798 0.000000183 40 1 0.000001800 0.000000613 -0.000000259 41 1 0.000001224 0.000002620 0.000000834 42 1 0.000000510 0.000002092 0.000000831 43 1 -0.000000708 -0.000000386 0.000000044 44 1 -0.000002245 -0.000001082 0.000000180 45 1 -0.000001859 -0.000000747 0.000000313 46 1 0.000002901 -0.000000167 -0.000001009 47 1 0.000002933 -0.000001928 -0.000001849 48 1 0.000002595 -0.000000648 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004182 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000067 Search for a local minimum. Step number 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 73 77 96 105 108 110 112 172 DE= 2.59D-11 DEPred=-2.42D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00166 0.00221 0.00368 0.00374 0.00495 Eigenvalues --- 0.00725 0.00859 0.00914 0.01380 0.01621 Eigenvalues --- 0.01670 0.01817 0.01891 0.02041 0.02106 Eigenvalues --- 0.02150 0.02154 0.02180 0.02190 0.02202 Eigenvalues --- 0.02209 0.02216 0.02232 0.02234 0.02251 Eigenvalues --- 0.02267 0.02281 0.02303 0.02365 0.02410 Eigenvalues --- 0.02515 0.02847 0.03421 0.04167 0.04505 Eigenvalues --- 0.04762 0.05055 0.05212 0.05352 0.05560 Eigenvalues --- 0.05670 0.05819 0.06426 0.06873 0.06919 Eigenvalues --- 0.07330 0.08449 0.08854 0.09491 0.12393 Eigenvalues --- 0.14767 0.15099 0.15663 0.15762 0.15909 Eigenvalues --- 0.15949 0.15973 0.15995 0.15998 0.16007 Eigenvalues --- 0.16010 0.16025 0.16161 0.17147 0.17805 Eigenvalues --- 0.18770 0.19374 0.20130 0.21991 0.22099 Eigenvalues --- 0.22755 0.22826 0.23204 0.23949 0.24164 Eigenvalues --- 0.24416 0.24531 0.24665 0.24923 0.25006 Eigenvalues --- 0.25291 0.25765 0.26092 0.26336 0.28126 Eigenvalues --- 0.28446 0.29478 0.29953 0.30331 0.31370 Eigenvalues --- 0.33137 0.33622 0.34067 0.34460 0.34542 Eigenvalues --- 0.34640 0.34665 0.35073 0.35222 0.35410 Eigenvalues --- 0.35487 0.35514 0.35550 0.35575 0.35663 Eigenvalues --- 0.35703 0.35957 0.36269 0.36370 0.36805 Eigenvalues --- 0.38901 0.39231 0.40032 0.42556 0.42992 Eigenvalues --- 0.43265 0.43509 0.45147 0.45844 0.46177 Eigenvalues --- 0.46361 0.46848 0.47093 0.47573 0.47973 Eigenvalues --- 0.48660 0.49199 0.49796 0.51119 0.53365 Eigenvalues --- 0.53907 0.54182 0.54903 0.56337 0.60668 Eigenvalues --- 0.64727 0.67016 1.29522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.36590208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66123407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 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3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.569089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962881 7.941655 6.658586 2 9 0 -2.021690 10.798233 2.891794 3 9 0 2.340148 9.548753 -0.065748 4 8 0 1.107775 8.410793 4.429551 5 7 0 1.137137 11.162239 5.060786 6 7 0 2.176264 10.890396 5.875285 7 7 0 2.718767 12.534266 4.423066 8 7 0 -0.480998 7.355515 6.489420 9 7 0 3.709338 4.232370 12.048026 10 6 0 3.097593 11.737395 5.457412 11 6 0 1.479995 12.138102 4.199636 12 6 0 -0.086306 10.389854 5.134541 13 6 0 -0.045581 9.171301 4.177167 14 6 0 -1.328659 8.303234 4.362002 15 6 0 -1.298339 7.074216 3.443591 16 6 0 -1.460460 7.856823 5.794841 17 6 0 -2.194800 7.253642 8.031954 18 6 0 -0.875206 7.013567 7.768232 19 6 0 2.936701 4.705300 11.327138 20 6 0 0.108121 6.427774 8.697542 21 6 0 -0.141878 6.379957 10.075011 22 6 0 0.780131 5.813310 10.940731 23 6 0 1.975534 5.291995 10.432138 24 6 0 2.241586 5.342746 9.059777 25 6 0 1.310166 5.908466 8.201744 26 6 0 0.055294 9.666599 2.739413 27 6 0 1.169642 9.361765 1.958927 28 6 0 1.256979 9.855263 0.666159 29 6 0 0.273912 10.652394 0.102194 30 6 0 -0.842607 10.962914 0.872037 31 6 0 -0.929579 10.468188 2.162367 32 1 0 4.074046 11.786668 5.917614 33 1 0 0.802441 12.521183 3.448706 34 1 0 0.991272 7.990992 5.300415 35 1 0 -2.195762 8.921229 4.114658 36 1 0 -2.751496 7.047818 8.933991 37 1 0 -1.055146 6.803895 10.478658 38 1 0 0.585960 5.779329 12.006702 39 1 0 3.170557 4.938187 8.674158 40 1 0 1.505566 5.945755 7.136347 41 1 0 1.963365 8.748336 2.365243 42 1 0 0.385675 11.017544 -0.911551 43 1 0 -1.644738 11.582305 0.488390 44 1 0 -0.932458 11.037355 4.898139 45 1 0 -0.174708 10.048361 6.167511 46 1 0 -0.408012 6.477755 3.652716 47 1 0 -2.184041 6.456673 3.607617 48 1 0 -1.277981 7.380598 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664646 4.225886 4.798063 0.000000 5 N 5.453006 3.849054 5.507442 2.823079 0.000000 6 N 5.976575 5.150974 6.092843 3.062719 1.347996 7 N 7.640075 5.275466 5.404266 4.427005 2.188767 8 N 2.555762 5.212384 7.465881 2.807289 4.376129 9 N 9.344697 12.640879 13.299704 9.070199 10.171570 10 C 7.251194 5.802713 5.989088 4.010257 2.081227 11 C 6.587545 3.970831 5.063407 3.752898 1.345897 12 C 4.073214 2.990384 5.799838 2.416511 1.448734 13 C 4.022451 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977721 5.883572 2.439742 3.839578 15 C 3.722814 3.833539 5.628265 2.923686 5.025813 16 C 1.735085 4.170677 7.187054 2.960866 4.267566 17 C 1.717396 6.246226 9.560651 5.022281 5.933529 18 C 2.539891 6.278357 8.839508 4.126893 5.347081 19 C 8.189898 11.526686 12.394061 8.040668 9.175928 20 C 3.985000 7.572563 9.566488 4.811176 6.058054 21 C 4.697756 8.640223 10.910394 6.128388 7.046173 22 C 6.072623 9.873451 11.727308 7.017815 7.956899 23 C 6.756355 10.156439 11.333955 6.819894 8.000881 24 C 6.293371 9.272641 10.048652 5.668988 7.146904 25 C 4.977361 7.950261 9.091973 4.531230 6.123536 26 C 5.238772 2.370164 3.619858 2.354003 2.965821 27 C 6.417262 3.621917 2.346136 2.648048 3.586682 28 C 7.574846 4.073366 1.342717 4.033841 4.586424 29 C 7.798155 3.615651 2.348522 4.944302 5.058926 30 C 6.863506 2.344520 3.606829 4.793038 4.637320 31 C 5.543796 1.354142 4.062138 3.677473 3.626825 32 H 8.053043 6.876815 6.619311 4.733881 3.122419 33 H 6.741888 3.354761 4.852965 4.236814 2.134843 34 H 4.181195 4.770744 5.748198 0.973760 3.183631 35 H 2.831891 2.246962 6.200327 3.357538 4.126196 36 H 2.453791 7.148872 10.638364 6.086185 6.859420 37 H 4.418925 8.628409 11.412570 6.622088 7.290721 38 H 6.772907 10.727105 12.768311 8.038041 8.804843 39 H 7.120562 9.733205 9.916291 5.859244 7.478641 40 H 4.917204 7.348763 8.096190 3.682580 5.626313 41 H 6.584180 4.512206 2.586957 2.259942 3.711540 42 H 8.830679 4.506544 2.587024 5.986982 6.021166 43 H 7.284446 2.556015 4.507961 5.759129 5.368620 44 H 4.099409 2.295435 6.129115 3.358713 2.079730 45 H 3.528919 3.834575 6.740001 2.710515 2.046094 46 H 4.207804 4.674344 5.550710 2.576377 5.129769 47 H 3.481404 4.403170 6.597185 3.915381 5.940057 48 H 4.618340 3.532678 4.883506 3.300182 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464705 6.428668 0.000000 9 N 9.207734 11.315597 7.629617 0.000000 10 C 1.319421 1.359553 5.750846 10.006789 0.000000 11 C 2.202126 1.319630 5.653472 11.360801 2.087867 12 C 2.432791 3.601824 3.346445 10.005889 3.472366 13 C 3.282604 4.360232 2.972067 10.022120 4.254810 14 C 4.611716 5.855512 2.478429 10.051285 5.708336 15 C 5.705194 6.848990 3.166110 10.353223 6.717510 16 C 4.736539 6.420761 1.301190 8.886270 5.995710 17 C 6.081398 8.065494 2.308009 7.753436 7.398765 18 C 5.284366 7.388160 1.381191 6.860739 6.590719 19 C 8.279878 10.440613 6.489054 1.157718 9.161328 20 C 5.670745 7.897839 2.466489 5.386493 6.901265 21 C 6.584492 8.831947 3.731378 4.830816 7.779366 22 C 7.306485 9.560832 4.876783 3.507952 8.398345 23 C 7.221308 9.439906 5.083079 2.596146 8.218886 24 C 6.397005 8.569991 4.250934 3.509540 7.389270 25 C 5.566163 7.756533 2.869543 4.833137 6.686006 26 C 3.978679 4.260550 4.437485 11.381264 4.575073 27 C 4.322946 4.305407 5.222549 11.599598 4.647581 28 C 5.389951 4.840272 6.571124 12.929729 5.466844 29 C 6.083105 5.309303 7.227445 13.990060 6.150509 30 C 5.843914 5.268998 6.685737 13.817495 6.095134 31 C 4.859042 4.763389 5.349144 12.575025 5.355962 32 H 2.099207 2.151593 6.380478 9.735625 1.080589 33 H 3.230347 2.149850 6.130031 12.292388 3.149119 34 H 3.184529 4.939162 1.996283 8.188125 4.300787 35 H 5.108037 6.107516 3.321351 10.945042 6.144378 36 H 6.957292 8.965117 3.350487 7.704956 8.263811 37 H 6.952161 9.151490 4.067918 5.637018 8.172979 38 H 8.139186 10.377358 5.836365 3.485725 9.203263 39 H 6.652150 8.716439 4.893915 3.488761 7.522101 40 H 5.146804 7.227879 2.520393 5.649503 6.236704 41 H 4.117541 4.374762 4.992364 10.825833 4.447748 42 H 7.020222 6.016802 8.302767 15.001199 6.959624 43 H 6.640590 5.952149 7.431850 14.707578 6.870585 44 H 3.261989 3.974655 4.036327 10.907566 4.128457 45 H 2.514258 4.194641 2.729259 9.137397 3.750338 46 H 5.575814 6.859411 2.970299 9.616421 6.573432 47 H 6.619100 7.851091 3.465986 10.531854 7.694376 48 H 6.029976 6.829789 4.171021 11.311911 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825263 3.914306 2.550550 1.534563 0.000000 16 C 5.433259 2.956440 2.519247 1.506547 2.483372 17 C 7.214480 4.761993 4.812062 3.914128 4.678559 18 C 6.674033 4.354080 4.270814 3.670323 4.345716 19 C 10.400472 8.933140 8.942106 8.924772 9.257302 20 C 7.397367 5.332059 5.290025 4.937469 5.477227 21 C 8.384911 6.363223 6.525752 6.143771 6.767210 22 C 9.270122 7.443609 7.596295 7.343459 7.881436 23 C 9.271398 7.635699 7.632732 7.538688 7.920502 24 C 8.389151 6.804400 6.612779 6.601532 6.860801 25 C 7.406354 5.607202 5.355499 5.238505 5.550072 26 C 3.204739 2.505949 1.524018 2.531182 3.008096 27 C 3.581221 3.566356 2.536460 3.624468 3.678048 28 C 4.212665 4.696449 3.806788 4.770070 4.688070 29 C 4.522278 5.052049 4.347541 5.121792 5.142010 30 C 4.224745 4.366844 3.843046 4.414747 4.684288 31 C 3.570032 3.090479 2.553974 3.112022 3.646446 32 H 3.131142 4.457894 5.180794 6.613884 7.562441 33 H 1.081539 2.859104 3.531502 4.813189 5.838044 34 H 4.318459 2.635001 1.931290 2.521943 3.087166 35 H 4.885354 2.765289 2.165576 1.093144 2.160361 36 H 8.138220 5.719114 5.870139 4.950113 5.679512 37 H 8.620141 6.508252 6.806808 6.303675 7.044458 38 H 10.108589 8.302739 8.556047 8.275101 8.863080 39 H 8.643964 7.270262 6.963169 7.082455 7.203643 40 H 6.853473 5.127505 4.644024 4.613842 4.771977 41 H 3.884477 3.816379 2.738217 3.875898 3.821547 42 H 5.345785 6.096883 5.430436 6.173879 6.111710 43 H 4.883259 5.043546 4.687997 5.084986 5.401488 44 H 2.742168 1.091383 2.188266 2.814220 4.237458 45 H 3.313245 1.091540 2.178847 2.763500 4.186624 46 H 5.991930 4.195690 2.767959 2.164036 1.091870 47 H 6.786331 4.711889 3.502371 2.170383 1.092123 48 H 5.787557 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774322 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761374 10.327924 6.781746 27 C 4.888407 7.255709 6.591166 10.609832 7.425905 28 C 6.138535 8.540383 7.941089 11.958263 8.807421 29 C 6.574914 8.973692 8.563275 12.979127 9.578878 30 C 5.853506 8.176279 7.947069 12.757352 9.094498 31 C 4.505100 6.810738 6.585066 11.495739 7.753082 32 H 6.788925 8.019799 7.120560 8.983445 7.223178 33 H 5.690459 7.598461 7.197684 11.301008 8.072298 34 H 2.504686 4.260991 3.244877 7.134554 3.842406 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489344 1.079789 2.209214 6.600767 2.935604 37 H 4.817788 2.736319 2.724472 4.588993 2.160331 38 H 6.862290 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405573 40 H 3.774803 4.025592 2.684693 4.598869 2.150006 41 H 4.927425 7.185824 6.345014 9.879731 6.994637 42 H 7.640292 10.040522 9.641592 14.004915 10.652591 43 H 6.486262 8.714657 8.629116 13.629425 9.850476 44 H 3.346437 5.072552 4.942832 9.818215 6.063539 45 H 2.568049 3.920124 3.501854 8.053007 4.426025 46 H 2.756479 4.792947 4.176462 8.557187 5.071406 47 H 2.695912 4.495557 4.397033 9.427635 5.582309 48 H 3.437556 5.712115 5.400469 10.232206 6.522813 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407780 1.387012 0.000000 26 C 8.040640 9.090370 9.055523 7.963829 6.747987 27 C 8.745403 9.665198 9.434394 8.229437 7.135670 28 C 10.127242 11.051316 10.803429 9.580453 8.506767 29 C 10.857425 11.880525 11.761681 10.597282 9.443590 30 C 10.304816 11.424985 11.467204 10.398923 9.160048 31 C 8.941143 10.082196 10.179478 9.159733 7.891870 32 H 8.018135 8.471280 8.183243 7.399678 6.885459 33 H 9.083739 10.056167 10.119567 9.224165 8.159485 34 H 5.164904 6.049797 5.881151 4.765427 3.585572 35 H 6.797228 8.069100 8.395333 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335574 9.140755 8.776174 7.516131 6.523518 42 H 11.936920 12.950530 12.805813 11.622182 10.488542 43 H 11.010282 12.182476 12.310666 11.291779 10.020965 44 H 7.008308 8.169243 8.490626 7.734492 6.499898 45 H 5.359741 6.452209 6.740445 6.028805 4.845791 46 H 6.428551 7.414063 7.283398 6.127391 4.895905 47 H 6.782588 7.935666 8.076672 7.110067 5.797932 48 H 7.827489 8.928391 8.918407 7.807375 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544909 5.476031 6.264500 7.038941 7.092946 33 H 3.034794 3.512293 3.880245 3.869219 3.431269 34 H 3.200382 3.616127 5.002242 5.883806 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287583 8.329537 9.607635 10.007332 9.163347 37 H 8.326108 9.169417 10.532896 11.146675 10.470424 38 H 10.063554 10.683272 12.069441 12.867068 12.364914 39 H 8.202678 8.286496 9.589966 10.701461 10.643115 40 H 5.939782 6.211896 7.563689 8.552704 8.362260 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983139 4.909239 4.960304 4.027792 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349254 3.698030 4.806171 5.522576 5.295063 47 H 4.008993 4.733385 5.660672 5.994465 5.439581 48 H 2.668674 3.179045 3.942081 4.286196 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393476 0.000000 33 H 2.978146 4.163942 0.000000 34 H 4.435484 4.928649 4.897664 0.000000 35 H 2.794234 7.125439 4.732059 3.525415 0.000000 36 H 7.802128 8.839867 8.525054 5.301015 5.200430 37 H 9.088648 8.481731 9.249770 5.693087 6.803279 38 H 11.008778 9.237524 10.896731 7.073190 8.938337 39 H 9.476046 7.437507 9.508688 5.044902 8.090182 40 H 7.150022 6.496050 7.571615 2.796094 5.628845 41 H 3.371672 5.128915 4.093411 3.183358 4.515383 42 H 3.388311 7.799559 4.631033 6.936518 6.026701 43 H 2.134223 7.888137 3.953940 6.557565 4.531531 44 H 2.794353 5.163902 2.704159 3.625313 2.586072 45 H 4.097226 4.597398 3.802837 2.518756 3.093426 46 H 4.291471 7.307747 6.166834 2.638711 3.062680 47 H 4.444623 8.538652 6.761850 3.911817 2.516201 48 H 3.115905 7.775870 5.644765 3.736527 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872416 10.181845 7.468397 5.552250 42 H 11.069564 12.229786 13.941315 11.687598 9.578406 43 H 9.649593 11.089918 13.089005 11.590434 9.267710 44 H 5.959312 7.005672 8.971293 8.263952 6.072721 45 H 4.826645 5.466966 7.273197 6.602117 4.537989 46 H 5.805923 6.864302 8.441851 6.355415 4.010049 47 H 5.389036 6.971813 8.869967 7.526443 5.130904 48 H 6.710896 8.106942 9.920529 8.073326 5.681919 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957379 4.500021 0.000000 45 H 4.551776 7.167040 6.063529 1.778651 0.000000 46 H 3.526550 6.486305 6.131793 4.755636 4.373539 47 H 4.898591 6.915769 6.024328 4.920828 4.846720 48 H 3.518229 5.189466 4.628742 4.444697 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9463969480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000046 -0.000002 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2411 2068. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000281 -0.000003813 -0.000001768 2 9 -0.000001175 -0.000001427 -0.000000347 3 9 0.000001599 0.000003771 0.000001264 4 8 0.000000563 0.000001151 0.000000311 5 7 -0.000002781 0.000000733 0.000001383 6 7 -0.000002749 0.000002085 0.000001539 7 7 -0.000003048 0.000002476 0.000002221 8 7 0.000000554 -0.000001196 -0.000001153 9 7 0.000001181 0.000001206 0.000000098 10 6 -0.000002962 0.000002933 0.000002574 11 6 -0.000003477 0.000001346 0.000001824 12 6 -0.000001467 -0.000000083 0.000000300 13 6 -0.000000094 0.000000006 0.000000116 14 6 0.000000865 -0.000001282 -0.000000800 15 6 0.000002259 -0.000000973 -0.000001272 16 6 0.000000337 -0.000001830 -0.000000989 17 6 -0.000000163 -0.000003281 -0.000001435 18 6 0.000000314 -0.000001937 -0.000000924 19 6 0.000001120 0.000000736 0.000000265 20 6 0.000000557 -0.000001247 -0.000000723 21 6 -0.000000064 -0.000002028 -0.000000665 22 6 -0.000000054 -0.000001277 -0.000000624 23 6 0.000000874 0.000000037 -0.000000223 24 6 0.000001446 0.000000844 -0.000000338 25 6 0.000001607 0.000000052 -0.000000515 26 6 0.000000265 0.000000476 0.000000027 27 6 0.000000544 0.000002005 0.000000942 28 6 0.000000980 0.000002456 0.000000800 29 6 0.000000427 0.000001659 0.000000580 30 6 -0.000000379 0.000000311 0.000000326 31 6 -0.000000058 -0.000000554 -0.000000018 32 1 -0.000003428 0.000003595 0.000002834 33 1 -0.000002992 0.000001180 0.000001429 34 1 0.000000626 0.000000846 -0.000000023 35 1 0.000000326 -0.000002202 -0.000001057 36 1 -0.000000153 -0.000004234 -0.000001883 37 1 -0.000000662 -0.000003018 -0.000001229 38 1 -0.000000352 -0.000001882 -0.000000779 39 1 0.000002131 0.000001816 0.000000190 40 1 0.000001795 0.000000673 -0.000000277 41 1 0.000001217 0.000002668 0.000000839 42 1 0.000000527 0.000002089 0.000000789 43 1 -0.000000775 -0.000000380 0.000000039 44 1 -0.000002260 -0.000001139 0.000000311 45 1 -0.000001841 -0.000000661 0.000000053 46 1 0.000002918 -0.000000131 -0.000001015 47 1 0.000003005 -0.000001917 -0.000001867 48 1 0.000002614 -0.000000658 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004234 RMS 0.000001589 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 0.000000142 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 77 96 105 108 110 112 131 173 DE= -4.23D-11 DEPred=-2.57D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00172 0.00208 0.00342 0.00452 0.00625 Eigenvalues --- 0.00638 0.00880 0.00940 0.01403 0.01599 Eigenvalues --- 0.01725 0.01819 0.01909 0.02039 0.02105 Eigenvalues --- 0.02150 0.02154 0.02179 0.02184 0.02200 Eigenvalues --- 0.02209 0.02218 0.02232 0.02234 0.02252 Eigenvalues --- 0.02268 0.02285 0.02299 0.02378 0.02427 Eigenvalues --- 0.02512 0.02929 0.03263 0.04026 0.04541 Eigenvalues --- 0.04810 0.05152 0.05182 0.05337 0.05566 Eigenvalues --- 0.05666 0.05891 0.06261 0.06802 0.06916 Eigenvalues --- 0.07443 0.08390 0.08703 0.09518 0.12384 Eigenvalues --- 0.14793 0.15286 0.15669 0.15761 0.15910 Eigenvalues --- 0.15938 0.15973 0.15995 0.16000 0.16007 Eigenvalues --- 0.16010 0.16024 0.16139 0.17018 0.17873 Eigenvalues --- 0.18847 0.19284 0.20242 0.21914 0.22035 Eigenvalues --- 0.22495 0.22841 0.23172 0.23703 0.24074 Eigenvalues --- 0.24296 0.24533 0.24691 0.24935 0.25072 Eigenvalues --- 0.25284 0.25652 0.26061 0.26338 0.28093 Eigenvalues --- 0.28183 0.29388 0.29867 0.30303 0.31312 Eigenvalues --- 0.32714 0.33443 0.34064 0.34435 0.34542 Eigenvalues --- 0.34629 0.34671 0.34952 0.35232 0.35400 Eigenvalues --- 0.35482 0.35500 0.35558 0.35575 0.35600 Eigenvalues --- 0.35731 0.35947 0.35990 0.36357 0.36879 Eigenvalues --- 0.37785 0.38924 0.39220 0.42564 0.42853 Eigenvalues --- 0.43232 0.44021 0.45097 0.45843 0.46156 Eigenvalues --- 0.46394 0.46785 0.47048 0.47565 0.48002 Eigenvalues --- 0.48371 0.49091 0.49890 0.51374 0.53262 Eigenvalues --- 0.53393 0.54150 0.54879 0.56305 0.60665 Eigenvalues --- 0.64695 0.67657 1.29767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.16368983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72142882D-03 Quartic linear search produced a step of -0.22319. 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 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 -0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 -0.00000 0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 0.00000 1.93137 A23 1.86625 0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92784 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 -0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 -0.00000 2.13497 A41 2.16035 -0.00000 -0.00000 0.00000 0.00000 2.16036 A42 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A43 2.11043 0.00000 -0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 -0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 -0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 -0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 -0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 -0.00000 -0.00000 0.00000 0.00000 2.14073 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 -0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 -0.00000 0.00000 0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08020 -0.00000 -0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 0.00000 -0.00000 0.00000 0.00000 2.07909 A82 2.05505 -0.00000 -0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 -0.00000 -0.00000 -0.00001 -0.00001 3.12134 D3 0.00730 0.00000 -0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 0.00000 -0.00000 0.00000 0.00000 -3.11142 D5 1.21176 0.00000 0.00000 -0.00002 -0.00002 1.21174 D6 -0.90989 -0.00000 0.00000 -0.00002 -0.00002 -0.90991 D7 -3.00712 0.00000 0.00000 -0.00002 -0.00002 -3.00713 D8 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08295 -0.00000 -0.00000 0.00000 -0.00000 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D12 -3.07728 0.00000 0.00000 0.00000 0.00001 -3.07727 D13 0.07165 0.00000 0.00000 -0.00000 0.00000 0.07165 D14 -1.57957 -0.00000 -0.00000 0.00001 0.00001 -1.57957 D15 2.56553 -0.00000 -0.00000 0.00001 0.00000 2.56554 D16 0.51207 -0.00000 -0.00000 0.00001 0.00000 0.51208 D17 1.48217 -0.00000 -0.00001 0.00001 0.00000 1.48218 D18 -0.65591 -0.00000 -0.00001 0.00001 0.00000 -0.65591 D19 -2.70937 -0.00000 -0.00001 0.00001 0.00000 -2.70937 D20 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00152 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.00591 -0.00000 -0.00000 -0.00000 -0.00000 0.00590 D25 3.13979 0.00000 -0.00000 0.00000 0.00000 3.13979 D26 -0.00638 0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12794 0.00000 0.00000 0.00001 0.00001 -3.12793 D28 0.01236 -0.00000 -0.00000 0.00000 0.00000 0.01236 D29 3.14048 -0.00000 -0.00000 -0.00000 -0.00000 3.14047 D30 0.93781 -0.00000 -0.00000 0.00001 0.00000 0.93781 D31 3.06599 -0.00000 -0.00000 0.00001 0.00000 3.06599 D32 -1.10170 -0.00000 -0.00000 0.00001 0.00000 -1.10170 D33 3.06019 -0.00000 -0.00000 0.00001 0.00000 3.06019 D34 -1.09481 0.00000 -0.00000 0.00001 0.00001 -1.09481 D35 1.02067 -0.00000 -0.00000 0.00001 0.00001 1.02068 D36 -1.11780 -0.00000 -0.00000 0.00001 0.00000 -1.11780 D37 1.01038 0.00000 -0.00000 0.00001 0.00000 1.01038 D38 3.12587 -0.00000 -0.00000 0.00001 0.00001 3.12587 D39 -1.00423 0.00000 -0.00000 -0.00000 -0.00000 -1.00423 D40 1.11888 -0.00000 -0.00000 -0.00000 -0.00000 1.11888 D41 -3.09978 0.00000 -0.00000 0.00000 -0.00000 -3.09978 D42 -3.12190 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D43 -0.99880 -0.00000 -0.00000 -0.00000 -0.00001 -0.99880 D44 1.06573 -0.00000 -0.00000 -0.00000 -0.00000 1.06573 D45 1.05737 -0.00000 -0.00000 -0.00000 -0.00001 1.05736 D46 -3.10271 -0.00000 -0.00000 -0.00000 -0.00001 -3.10272 D47 -1.03818 -0.00000 -0.00000 -0.00000 -0.00000 -1.03819 D48 -0.02451 -0.00000 0.00000 -0.00001 -0.00001 -0.02451 D49 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D50 2.04489 -0.00000 0.00000 -0.00001 -0.00001 2.04489 D51 -1.06312 -0.00000 -0.00000 -0.00000 -0.00000 -1.06313 D52 -2.12568 0.00000 0.00000 -0.00001 -0.00001 -2.12568 D53 1.04949 0.00000 0.00000 -0.00000 -0.00000 1.04949 D54 1.01219 0.00000 -0.00000 0.00002 0.00002 1.01221 D55 3.10668 0.00000 -0.00000 0.00002 0.00002 3.10670 D56 -1.08205 0.00000 -0.00000 0.00002 0.00002 -1.08203 D57 -1.12078 -0.00000 -0.00000 0.00002 0.00002 -1.12076 D58 0.97372 -0.00000 -0.00000 0.00002 0.00002 0.97373 D59 3.06818 -0.00000 -0.00000 0.00002 0.00002 3.06819 D60 3.09384 -0.00000 -0.00000 0.00002 0.00002 3.09385 D61 -1.09485 -0.00000 -0.00000 0.00002 0.00002 -1.09484 D62 0.99960 -0.00000 -0.00000 0.00002 0.00002 0.99962 D63 2.35118 0.00000 -0.00000 0.00003 0.00003 2.35121 D64 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0.00000 0.00000 0.00000 0.00000 0.00280 D83 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 D84 -3.14037 0.00000 -0.00000 0.00000 0.00000 -3.14037 D85 0.00697 0.00000 0.00000 0.00000 0.00000 0.00698 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11559 -0.00000 -0.00000 0.00000 -0.00000 -3.11559 D88 0.01649 -0.00000 -0.00000 0.00000 -0.00000 0.01649 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13943 D90 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D91 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D92 -3.13061 -0.00000 -0.00000 0.00000 0.00000 -3.13061 D93 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D94 0.00195 -0.00000 -0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D96 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 0.00000 0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00001 0.00001 -3.13027 D108 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.212549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962891 7.941620 6.658580 2 9 0 -2.021690 10.798237 2.891794 3 9 0 2.340146 9.548748 -0.065746 4 8 0 1.107774 8.410796 4.429550 5 7 0 1.137146 11.162247 5.060775 6 7 0 2.176279 10.890401 5.875266 7 7 0 2.718779 12.534266 4.423042 8 7 0 -0.480996 7.355533 6.489433 9 7 0 3.709335 4.232362 12.048031 10 6 0 3.097609 11.737396 5.457386 11 6 0 1.480002 12.138109 4.199623 12 6 0 -0.086298 10.389864 5.134539 13 6 0 -0.045580 9.171308 4.177169 14 6 0 -1.328660 8.303245 4.362011 15 6 0 -1.298349 7.074227 3.443599 16 6 0 -1.460460 7.856830 5.794849 17 6 0 -2.194810 7.253607 8.031949 18 6 0 -0.875209 7.013561 7.768237 19 6 0 2.936698 4.705296 11.327145 20 6 0 0.108119 6.427773 8.697548 21 6 0 -0.141890 6.379935 10.075014 22 6 0 0.780119 5.813288 10.940734 23 6 0 1.975533 5.291993 10.432145 24 6 0 2.241594 5.342766 9.059787 25 6 0 1.310175 5.908485 8.201754 26 6 0 0.055293 9.666600 2.739414 27 6 0 1.169641 9.361765 1.958929 28 6 0 1.256977 9.855259 0.666160 29 6 0 0.273909 10.652387 0.102192 30 6 0 -0.842610 10.962908 0.872035 31 6 0 -0.929581 10.468186 2.162366 32 1 0 4.074065 11.786664 5.917580 33 1 0 0.802445 12.521194 3.448697 34 1 0 0.991281 7.991011 5.300423 35 1 0 -2.195761 8.921244 4.114671 36 1 0 -2.751512 7.047760 8.933976 37 1 0 -1.055166 6.803857 10.478660 38 1 0 0.585940 5.779290 12.006703 39 1 0 3.170574 4.938223 8.674170 40 1 0 1.505584 5.945790 7.136359 41 1 0 1.963365 8.748339 2.365247 42 1 0 0.385672 11.017534 -0.911554 43 1 0 -1.644741 11.582298 0.488387 44 1 0 -0.932451 11.037365 4.898140 45 1 0 -0.174692 10.048375 6.167510 46 1 0 -0.408032 6.477754 3.652733 47 1 0 -2.184062 6.456697 3.607615 48 1 0 -1.277975 7.380610 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820249 0.000000 3 F 8.713302 5.416076 0.000000 4 O 4.664656 4.225886 4.798058 0.000000 5 N 5.453047 3.849055 5.507432 2.823082 0.000000 6 N 5.976618 5.150975 6.092824 3.062717 1.347996 7 N 7.640118 5.275467 5.404248 4.427006 2.188767 8 N 2.555761 5.212385 7.465883 2.807292 4.376131 9 N 9.344698 12.640887 13.299708 9.070208 10.171588 10 C 7.251237 5.802715 5.989066 4.010256 2.081228 11 C 6.587586 3.970834 5.063399 3.752903 1.345897 12 C 4.073253 2.990387 5.799833 2.416512 1.448734 13 C 4.022466 2.864279 4.882262 1.404387 2.478596 14 C 2.841781 2.977719 5.883574 2.439742 3.839578 15 C 3.722792 3.833531 5.628268 2.923687 5.025813 16 C 1.735085 4.170682 7.187056 2.960869 4.267576 17 C 1.717396 6.246244 9.560657 5.022293 5.933572 18 C 2.539891 6.278367 8.839512 4.126902 5.347104 19 C 8.189899 11.526694 12.394066 8.040678 9.175946 20 C 3.985000 7.572571 9.566491 4.811185 6.058074 21 C 4.697758 8.640237 10.910403 6.128403 7.046207 22 C 6.072625 9.873464 11.727317 7.017829 7.956932 23 C 6.756356 10.156446 11.333959 6.819903 8.000899 24 C 6.293370 9.272642 10.048649 5.668990 7.146906 25 C 4.977360 7.950262 9.091969 4.531230 6.123537 26 C 5.238783 2.370164 3.619857 2.354001 2.965819 27 C 6.417270 3.621917 2.346136 2.648044 3.586675 28 C 7.574854 4.073366 1.342718 4.033837 4.586416 29 C 7.798164 3.615651 2.348522 4.944299 5.058921 30 C 6.863518 2.344520 3.606829 4.793036 4.637318 31 C 5.543810 1.354142 4.062138 3.677471 3.626824 32 H 8.053086 6.876816 6.619285 4.733878 3.122420 33 H 6.741929 3.354766 4.852964 4.236823 2.134843 34 H 4.181209 4.770744 5.748195 0.973760 3.183621 35 H 2.831894 2.246961 6.200331 3.357537 4.126195 36 H 2.453792 7.148894 10.638370 6.086198 6.859472 37 H 4.418928 8.628428 11.412584 6.622106 7.290766 38 H 6.772909 10.727121 12.768323 8.038058 8.804884 39 H 7.120561 9.733203 9.916284 5.859241 7.478631 40 H 4.917202 7.348757 8.096179 3.682570 5.626297 41 H 6.584186 4.512206 2.586957 2.259938 3.711531 42 H 8.830688 4.506544 2.587024 5.986978 6.021160 43 H 7.284459 2.556014 4.507962 5.759126 5.368619 44 H 4.099448 2.295440 6.129114 3.358714 2.079731 45 H 3.528968 3.834580 6.739994 2.710515 2.046093 46 H 4.207770 4.674344 5.550728 2.576387 5.129780 47 H 3.481374 4.403151 6.597182 3.915388 5.940059 48 H 4.618327 3.532670 4.883496 3.300169 5.219019 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464706 6.428671 0.000000 9 N 9.207755 11.315621 7.629619 0.000000 10 C 1.319421 1.359553 5.750848 10.006814 0.000000 11 C 2.202126 1.319630 5.653475 11.360822 2.087867 12 C 2.432790 3.601825 3.346445 10.005900 3.472367 13 C 3.282602 4.360232 2.972068 10.022127 4.254809 14 C 4.611715 5.855512 2.478430 10.051288 5.708335 15 C 5.705193 6.848989 3.166118 10.353229 6.717509 16 C 4.736548 6.420771 1.301190 8.886272 5.995720 17 C 6.081445 8.065539 2.308009 7.753436 7.398813 18 C 5.284393 7.388185 1.381192 6.860740 6.590746 19 C 8.279899 10.440637 6.489056 1.157718 9.161353 20 C 5.670768 7.897861 2.466489 5.386494 6.901290 21 C 6.584534 8.831988 3.731378 4.830818 7.779410 22 C 7.306525 9.560872 4.876784 3.507953 8.398388 23 C 7.221330 9.439929 5.083081 2.596146 8.218911 24 C 6.397006 8.569993 4.250935 3.509539 7.389272 25 C 5.566162 7.756533 2.869544 4.833136 6.686006 26 C 3.978673 4.260548 4.437485 11.381270 4.575069 27 C 4.322932 4.305397 5.222550 11.599603 4.647567 28 C 5.389937 4.840258 6.571125 12.929734 5.466828 29 C 6.083095 5.309294 7.227446 13.990066 6.150498 30 C 5.843909 5.268995 6.685737 13.817501 6.095129 31 C 4.859039 4.763388 5.349145 12.575031 5.355960 32 H 2.099207 2.151593 6.380480 9.735653 1.080589 33 H 3.230348 2.149850 6.130037 12.292408 3.149119 34 H 3.184513 4.939151 1.996291 8.188130 4.300773 35 H 5.108034 6.107514 3.321350 10.945043 6.144377 36 H 6.957350 8.965175 3.350487 7.704956 8.263871 37 H 6.952217 9.151544 4.067917 5.637019 8.173037 38 H 8.139235 10.377409 5.836366 3.485727 9.203318 39 H 6.652135 8.716426 4.893917 3.488759 7.522085 40 H 5.146782 7.227859 2.520394 5.649502 6.236681 41 H 4.117523 4.374747 4.992366 10.825837 4.447729 42 H 7.020211 6.016791 8.302769 15.001204 6.959612 43 H 6.640586 5.952147 7.431850 14.707585 6.870582 44 H 3.261991 3.974659 4.036324 10.907575 4.128460 45 H 2.514256 4.194640 2.729259 9.137407 3.750336 46 H 5.575821 6.859422 2.970301 9.616420 6.573441 47 H 6.619104 7.851090 3.466008 10.531876 7.694379 48 H 6.029961 6.829774 4.171025 11.311909 6.892276 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336138 1.550191 0.000000 14 C 4.756168 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550549 1.534563 0.000000 16 C 5.433269 2.956450 2.519251 1.506547 2.483370 17 C 7.214522 4.762029 4.812077 3.914128 4.678544 18 C 6.674056 4.354099 4.270823 3.670325 4.345714 19 C 10.400492 8.933151 8.942113 8.924775 9.257308 20 C 7.397387 5.332073 5.290032 4.937471 5.477229 21 C 8.384946 6.363248 6.525765 6.143774 6.767209 22 C 9.270156 7.443631 7.596308 7.343463 7.881436 23 C 9.271418 7.635710 7.632739 7.538691 7.920507 24 C 8.389154 6.804400 6.612779 6.601534 6.860810 25 C 7.406356 5.607201 5.355498 5.238506 5.550080 26 C 3.204741 2.505949 1.524018 2.531182 3.008092 27 C 3.581218 3.566352 2.536459 3.624469 3.678049 28 C 4.212660 4.696445 3.806788 4.770071 4.688070 29 C 4.522275 5.052047 4.347541 5.121792 5.142006 30 C 4.224745 4.366844 3.843046 4.414746 4.684280 31 C 3.570035 3.090481 2.553974 3.112021 3.646438 32 H 3.131142 4.457894 5.180791 6.613882 7.562439 33 H 1.081539 2.859107 3.531509 4.813195 5.838048 34 H 4.318452 2.634993 1.931289 2.521950 3.087182 35 H 4.885354 2.765287 2.165575 1.093144 2.160361 36 H 8.138272 5.719157 5.870156 4.950113 5.679492 37 H 8.620187 6.508286 6.806825 6.303678 7.044453 38 H 10.108631 8.302767 8.556062 8.275105 8.863079 39 H 8.643955 7.270254 6.963165 7.082457 7.203656 40 H 6.853458 5.127491 4.644015 4.613842 4.771990 41 H 3.884472 3.816372 2.738216 3.875900 3.821553 42 H 5.345782 6.096881 5.430436 6.173879 6.111706 43 H 4.883259 5.043547 4.687996 5.084984 5.401479 44 H 2.742170 1.091383 2.188266 2.814218 4.237455 45 H 3.313244 1.091540 2.178847 2.763503 4.186628 46 H 5.991944 4.195697 2.767967 2.164035 1.091870 47 H 6.786331 4.711891 3.502371 2.170384 1.092123 48 H 5.787546 4.240159 2.810753 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737794 6.609432 5.703030 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715894 3.025211 2.502091 3.721552 1.400788 22 C 5.972972 4.402926 3.774322 2.455156 2.420963 23 C 6.315770 5.196213 4.264614 1.438429 2.790350 24 C 5.539453 4.938568 3.764853 2.455698 2.420779 25 C 4.155196 3.758072 2.486972 3.723078 1.400146 26 C 3.861147 6.236699 5.761381 10.327931 6.781752 27 C 4.888409 7.255717 6.591171 10.609838 7.425909 28 C 6.138537 8.540391 7.941094 11.958268 8.807425 29 C 6.574916 8.973702 8.563281 12.979134 9.578883 30 C 5.853509 8.176291 7.947076 12.757359 9.094504 31 C 4.505103 6.810751 6.585073 11.495747 7.753088 32 H 6.788934 8.019848 7.120588 8.983472 7.223204 33 H 5.690471 7.598500 7.197706 11.301028 8.072318 34 H 2.504695 4.261007 3.244889 7.134561 3.842415 35 H 2.120529 4.257473 4.328009 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600767 2.935604 37 H 4.817789 2.736322 2.724472 4.588994 2.160331 38 H 6.862292 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878843 4.636389 2.673430 3.405573 40 H 3.774803 4.025591 2.684694 4.598869 2.150006 41 H 4.927427 7.185830 6.345019 9.879736 6.994641 42 H 7.640294 10.040532 9.641597 14.004922 10.652595 43 H 6.486264 8.714670 8.629123 13.629432 9.850481 44 H 3.346443 5.072586 4.942847 9.818224 6.063549 45 H 2.568062 3.920170 3.501878 8.053016 4.426041 46 H 2.756468 4.792917 4.176449 8.557186 5.071397 47 H 2.695916 4.495543 4.397041 9.427658 5.582325 48 H 3.437556 5.712105 5.400466 10.232205 6.522811 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040652 9.090382 9.055530 7.963828 6.747986 27 C 8.745414 9.665208 9.434399 8.229436 7.135667 28 C 10.127253 11.051326 10.803434 9.580451 8.506764 29 C 10.857436 11.880536 11.761687 10.597281 9.443588 30 C 10.304828 11.424997 11.467210 10.398923 9.160047 31 C 8.941155 10.082208 10.179485 9.159732 7.891868 32 H 8.018183 8.471328 8.183269 7.399678 6.885458 33 H 9.083772 10.056199 10.119586 9.224170 8.159489 34 H 5.164917 6.049809 5.881159 4.765428 3.585573 35 H 6.797230 8.069102 8.395334 7.546509 6.170296 36 H 2.925420 4.245400 5.260435 5.277683 4.281518 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335583 9.140765 8.776179 7.516129 6.523514 42 H 11.936931 12.950541 12.805818 11.622180 10.488540 43 H 11.010294 12.182487 12.310672 11.291778 10.020964 44 H 7.008328 8.169261 8.490635 7.734489 6.499895 45 H 5.359768 6.452232 6.740456 6.028803 4.845788 46 H 6.428538 7.414053 7.283395 6.127393 4.895906 47 H 6.782596 7.935678 8.076693 7.110095 5.797960 48 H 7.827486 8.928388 8.918406 7.807375 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544903 5.476014 6.264481 7.038928 7.092940 33 H 3.034802 3.512297 3.880247 3.869223 3.431275 34 H 3.200381 3.616124 5.002240 5.883804 5.639676 35 H 2.741191 4.020848 4.968502 5.019574 4.063755 36 H 7.287597 8.329546 9.607644 10.007344 9.163361 37 H 8.326124 9.169431 10.532911 11.146691 10.470441 38 H 10.063569 10.683286 12.069455 12.867083 12.364930 39 H 8.202674 8.286490 9.589959 10.701455 10.643110 40 H 5.939772 6.211885 7.563678 8.552695 8.362251 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983137 4.909238 4.960305 4.027795 45 H 3.456948 4.471109 5.687867 6.111805 5.415214 46 H 3.349263 3.698046 4.806186 5.522586 5.295068 47 H 4.008984 4.733382 5.660665 5.994450 5.439561 48 H 2.668659 3.179032 3.942070 4.286184 3.916994 31 32 33 34 35 31 C 0.000000 32 H 6.393472 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928633 4.897663 0.000000 35 H 2.794233 7.125436 4.732061 3.525419 0.000000 36 H 7.802144 8.839930 8.525103 5.301031 5.200433 37 H 9.088665 8.481794 9.249813 5.693103 6.803281 38 H 11.008793 9.237586 10.896771 7.073204 8.938339 39 H 9.476041 7.437488 9.508683 5.044899 8.090182 40 H 7.150014 6.496024 7.571604 2.796087 5.628843 41 H 3.371672 5.128893 4.093413 3.183355 4.515386 42 H 3.388312 7.799543 4.631035 6.936516 6.026705 43 H 2.134222 7.888133 3.953945 6.557564 4.531531 44 H 2.794357 5.163905 2.704163 3.625306 2.586067 45 H 4.097228 4.597397 3.802838 2.518746 3.093428 46 H 4.291475 7.307754 6.166851 2.638733 3.062679 47 H 4.444605 8.538656 6.761849 3.911843 2.516194 48 H 3.115891 7.775851 5.644760 3.736529 2.484352 36 37 38 39 40 36 H 0.000000 37 H 2.307189 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291958 4.959198 4.300407 0.000000 40 H 4.750645 4.297056 4.959206 2.480372 0.000000 41 H 8.262580 8.872429 10.181858 7.468390 5.552238 42 H 11.069575 12.229802 13.941330 11.687592 9.578397 43 H 9.649609 11.089935 13.089020 11.590429 9.267702 44 H 5.959354 7.005701 8.971317 8.263942 6.072707 45 H 4.826699 5.467005 7.273227 6.602106 4.537973 46 H 5.805888 6.864285 8.441840 6.355424 4.010058 47 H 5.389015 6.971813 8.869976 7.526478 5.130940 48 H 6.710883 8.106938 9.920525 8.073328 5.681921 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957381 4.500025 0.000000 45 H 4.551768 7.167038 6.063531 1.778651 0.000000 46 H 3.526571 6.486315 6.131795 4.755639 4.373545 47 H 4.898597 6.915754 6.024304 4.920823 4.846729 48 H 3.518220 5.189455 4.628731 4.444691 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363022 0.0722635 0.0650259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9450195143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000007 -0.000006 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3307 1981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000052 -0.000003609 -0.000001608 2 9 -0.000001031 -0.000001660 -0.000000395 3 9 0.000001475 0.000003813 0.000001354 4 8 0.000000606 0.000001178 0.000000696 5 7 -0.000002182 0.000001184 0.000001334 6 7 -0.000002640 0.000001736 0.000001846 7 7 -0.000004117 0.000002977 0.000002532 8 7 0.000001019 -0.000001378 -0.000000812 9 7 0.000001220 0.000001260 0.000000277 10 6 -0.000003178 0.000002353 0.000002227 11 6 -0.000002658 0.000001455 0.000001147 12 6 -0.000001707 -0.000000210 0.000000476 13 6 0.000000215 -0.000000305 0.000000027 14 6 0.000000731 -0.000001255 -0.000000659 15 6 0.000002474 -0.000001043 -0.000001293 16 6 0.000000374 -0.000001977 -0.000000939 17 6 0.000000075 -0.000003273 -0.000001507 18 6 0.000000426 -0.000001813 -0.000001480 19 6 0.000001022 0.000000757 -0.000000047 20 6 0.000000453 -0.000001199 -0.000000709 21 6 -0.000000133 -0.000001977 -0.000000790 22 6 -0.000000098 -0.000001161 -0.000000569 23 6 0.000000916 0.000000036 -0.000000337 24 6 0.000001526 0.000000731 -0.000000384 25 6 0.000001545 0.000000061 -0.000000405 26 6 0.000000036 0.000000889 0.000000303 27 6 0.000000901 0.000001900 0.000000486 28 6 0.000001170 0.000002348 0.000000626 29 6 0.000000245 0.000001729 0.000000791 30 6 -0.000000257 0.000000298 0.000000166 31 6 -0.000000471 -0.000000033 -0.000000098 32 1 -0.000003492 0.000003586 0.000002836 33 1 -0.000003097 0.000001070 0.000001606 34 1 0.000000495 0.000000577 0.000000048 35 1 0.000000226 -0.000002100 -0.000001112 36 1 -0.000000189 -0.000004185 -0.000001877 37 1 -0.000000634 -0.000002978 -0.000001178 38 1 -0.000000394 -0.000001808 -0.000000688 39 1 0.000002102 0.000001783 0.000000139 40 1 0.000001804 0.000000594 -0.000000256 41 1 0.000001209 0.000002598 0.000000829 42 1 0.000000522 0.000002088 0.000000801 43 1 -0.000000679 -0.000000398 0.000000045 44 1 -0.000002108 -0.000001055 0.000000253 45 1 -0.000002115 -0.000000902 0.000000302 46 1 0.000002934 -0.000000128 -0.000001045 47 1 0.000003018 -0.000001914 -0.000001764 48 1 0.000002496 -0.000000639 -0.000001198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004185 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000125 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 77 78 96 105 108 112 114 174 DE= 6.82D-12 DEPred=-4.21D-12 R=-1.62D+00 Trust test=-1.62D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00179 0.00232 0.00379 0.00409 0.00461 Eigenvalues --- 0.00748 0.00889 0.00930 0.01417 0.01622 Eigenvalues --- 0.01699 0.01820 0.01897 0.02040 0.02105 Eigenvalues --- 0.02150 0.02155 0.02178 0.02189 0.02200 Eigenvalues --- 0.02210 0.02218 0.02233 0.02234 0.02249 Eigenvalues --- 0.02270 0.02286 0.02299 0.02356 0.02411 Eigenvalues --- 0.02514 0.02870 0.03546 0.04087 0.04528 Eigenvalues --- 0.04690 0.05018 0.05265 0.05404 0.05566 Eigenvalues --- 0.05667 0.05865 0.06356 0.06878 0.06937 Eigenvalues --- 0.07390 0.08521 0.08820 0.09502 0.12372 Eigenvalues --- 0.14951 0.15327 0.15648 0.15744 0.15902 Eigenvalues --- 0.15944 0.15968 0.15995 0.15996 0.16005 Eigenvalues --- 0.16011 0.16025 0.16179 0.17101 0.17918 Eigenvalues --- 0.18706 0.19669 0.20484 0.21990 0.22084 Eigenvalues --- 0.22752 0.22819 0.23104 0.23634 0.24151 Eigenvalues --- 0.24433 0.24524 0.24656 0.24840 0.24942 Eigenvalues --- 0.25284 0.25656 0.25971 0.26171 0.27303 Eigenvalues --- 0.28496 0.29359 0.29944 0.30354 0.31214 Eigenvalues --- 0.33244 0.33512 0.34029 0.34477 0.34529 Eigenvalues --- 0.34615 0.34715 0.35064 0.35180 0.35403 Eigenvalues --- 0.35484 0.35503 0.35547 0.35571 0.35630 Eigenvalues --- 0.35706 0.35949 0.36338 0.36375 0.36792 Eigenvalues --- 0.37963 0.39073 0.40343 0.42544 0.42889 Eigenvalues --- 0.43348 0.43651 0.45042 0.45842 0.46162 Eigenvalues --- 0.46493 0.46850 0.47104 0.47518 0.47946 Eigenvalues --- 0.48365 0.49038 0.49859 0.51091 0.53112 Eigenvalues --- 0.53378 0.53749 0.54140 0.56023 0.60603 Eigenvalues --- 0.64546 0.67871 1.29458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.92039779D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79239984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92784 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 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-3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.833887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941672 6.658594 2 9 0 -2.021696 10.798226 2.891786 3 9 0 2.340151 9.548753 -0.065745 4 8 0 1.107777 8.410807 4.429556 5 7 0 1.137128 11.162250 5.060787 6 7 0 2.176249 10.890410 5.875296 7 7 0 2.718769 12.534264 4.423064 8 7 0 -0.480997 7.355513 6.489421 9 7 0 3.709334 4.232345 12.048017 10 6 0 3.097584 11.737401 5.457421 11 6 0 1.479996 12.138104 4.199631 12 6 0 -0.086315 10.389864 5.134537 13 6 0 -0.045583 9.171308 4.177167 14 6 0 -1.328656 8.303234 4.362003 15 6 0 -1.298326 7.074213 3.443596 16 6 0 -1.460458 7.856827 5.794844 17 6 0 -2.194794 7.253658 8.031962 18 6 0 -0.875203 7.013571 7.768235 19 6 0 2.936697 4.705282 11.327132 20 6 0 0.108122 6.427774 8.697543 21 6 0 -0.141873 6.379960 10.075013 22 6 0 0.780135 5.813307 10.940730 23 6 0 1.975533 5.291983 10.432135 24 6 0 2.241580 5.342730 9.059772 25 6 0 1.310162 5.908455 8.201742 26 6 0 0.055292 9.666600 2.739412 27 6 0 1.169643 9.361768 1.958929 28 6 0 1.256980 9.855262 0.666159 29 6 0 0.273911 10.652388 0.102189 30 6 0 -0.842611 10.962905 0.872030 31 6 0 -0.929583 10.468182 2.162361 32 1 0 4.074034 11.786674 5.917628 33 1 0 0.802448 12.521182 3.448693 34 1 0 0.991274 7.991005 5.300419 35 1 0 -2.195762 8.921224 4.114655 36 1 0 -2.751489 7.047840 8.934000 37 1 0 -1.055137 6.803906 10.478662 38 1 0 0.585967 5.779329 12.006702 39 1 0 3.170547 4.938164 8.674151 40 1 0 1.505559 5.945742 7.136345 41 1 0 1.963368 8.748343 2.365248 42 1 0 0.385675 11.017534 -0.911556 43 1 0 -1.644743 11.582292 0.488380 44 1 0 -0.932467 11.037363 4.898129 45 1 0 -0.174722 10.048374 6.167507 46 1 0 -0.407996 6.477759 3.652725 47 1 0 -2.184025 6.456665 3.607623 48 1 0 -1.277968 7.380593 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820224 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664644 4.225886 4.798062 0.000000 5 N 5.452993 3.849059 5.507447 2.823075 0.000000 6 N 5.976555 5.150978 6.092854 3.062716 1.347996 7 N 7.640063 5.275476 5.404260 4.426989 2.188767 8 N 2.555761 5.212389 7.465881 2.807293 4.376136 9 N 9.344697 12.640889 13.299703 9.070203 10.171588 10 C 7.251175 5.802721 5.989094 4.010245 2.081227 11 C 6.587536 3.970841 5.063402 3.752886 1.345897 12 C 4.073204 2.990383 5.799839 2.416510 1.448734 13 C 4.022446 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722823 3.833540 5.628263 2.923685 5.025812 16 C 1.735085 4.170679 7.187054 2.960867 4.267565 17 C 1.717396 6.246226 9.560651 5.022280 5.933521 18 C 2.539891 6.278361 8.839508 4.126894 5.347082 19 C 8.189898 11.526696 12.394061 8.040673 9.175945 20 C 3.985000 7.572569 9.566488 4.811179 6.058062 21 C 4.697756 8.640229 10.910392 6.128388 7.046176 22 C 6.072623 9.873459 11.727306 7.017816 7.956906 23 C 6.756355 10.156447 11.333954 6.819898 8.000896 24 C 6.293370 9.272649 10.048652 5.668995 7.146923 25 C 4.977361 7.950269 9.091974 4.531237 6.123552 26 C 5.238769 2.370164 3.619858 2.354003 2.965826 27 C 6.417260 3.621917 2.346136 2.648047 3.586687 28 C 7.574845 4.073366 1.342718 4.033841 4.586430 29 C 7.798154 3.615651 2.348522 4.944302 5.058932 30 C 6.863504 2.344520 3.606829 4.793038 4.637326 31 C 5.543793 1.354142 4.062138 3.677473 3.626831 32 H 8.053022 6.876822 6.619319 4.733869 3.122419 33 H 6.741886 3.354775 4.852951 4.236803 2.134843 34 H 4.181192 4.770744 5.748197 0.973760 3.183629 35 H 2.831891 2.246964 6.200326 3.357538 4.126199 36 H 2.453792 7.148870 10.638363 6.086183 6.859409 37 H 4.418925 8.628414 11.412567 6.622085 7.290717 38 H 6.772907 10.727112 12.768308 8.038041 8.804848 39 H 7.120562 9.733215 9.916294 5.859254 7.478666 40 H 4.917203 7.348770 8.096192 3.682592 5.626334 41 H 6.584178 4.512205 2.586957 2.259941 3.711543 42 H 8.830678 4.506544 2.587024 5.986981 6.021172 43 H 7.284444 2.556015 4.507962 5.759128 5.368627 44 H 4.099401 2.295434 6.129114 3.358713 2.079731 45 H 3.528903 3.834572 6.740003 2.710517 2.046093 46 H 4.207813 4.674344 5.550706 2.576375 5.129766 47 H 3.481418 4.403172 6.597182 3.915381 5.940056 48 H 4.618348 3.532679 4.883503 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464707 6.428669 0.000000 9 N 9.207751 11.315608 7.629617 0.000000 10 C 1.319421 1.359553 5.750845 10.006801 0.000000 11 C 2.202126 1.319630 5.653477 11.360816 2.087867 12 C 2.432790 3.601824 3.346457 10.005909 3.472366 13 C 3.282604 4.360226 2.972072 10.022127 4.254807 14 C 4.611713 5.855509 2.478428 10.051283 5.708331 15 C 5.705191 6.848982 3.166102 10.353209 6.717503 16 C 4.736532 6.420757 1.301190 8.886270 5.995703 17 C 6.081381 8.065484 2.308009 7.753436 7.398749 18 C 5.284360 7.388156 1.381191 6.860739 6.590711 19 C 8.279893 10.440623 6.489054 1.157718 9.161338 20 C 5.670746 7.897839 2.466489 5.386493 6.901263 21 C 6.584487 8.831944 3.731378 4.830817 7.779358 22 C 7.306486 9.560833 4.876783 3.507953 8.398342 23 C 7.221320 9.439913 5.083079 2.596146 8.218893 24 C 6.397024 8.570001 4.250933 3.509539 7.389283 25 C 5.566178 7.756540 2.869542 4.833136 6.686015 26 C 3.978686 4.260550 4.437488 11.381269 4.575077 27 C 4.322955 4.305402 5.222550 11.599600 4.647584 28 C 5.389962 4.840270 6.571125 12.929730 5.466851 29 C 6.083116 5.309307 7.227447 13.990064 6.150519 30 C 5.843924 5.269007 6.685740 13.817501 6.095145 31 C 4.859049 4.763396 5.349148 12.575032 5.355970 32 H 2.099207 2.151594 6.380474 9.735634 1.080589 33 H 3.230348 2.149850 6.130040 12.292404 3.149119 34 H 3.184525 4.939148 1.996286 8.188129 4.300776 35 H 5.108036 6.107518 3.321352 10.945043 6.144379 36 H 6.957271 8.965105 3.350487 7.704956 8.263791 37 H 6.952148 9.151482 4.067918 5.637019 8.172964 38 H 8.139182 10.377357 5.836366 3.485727 9.203257 39 H 6.652177 8.716454 4.893915 3.488760 7.522121 40 H 5.146826 7.227890 2.520392 5.649503 6.236718 41 H 4.117549 4.374749 4.992364 10.825833 4.447747 42 H 7.020234 6.016807 8.302769 15.001202 6.959636 43 H 6.640598 5.952162 7.431854 14.707586 6.870597 44 H 3.261989 3.974660 4.036341 10.907589 4.128460 45 H 2.514255 4.194641 2.729273 9.137422 3.750337 46 H 5.575808 6.859396 2.970290 9.616404 6.573420 47 H 6.619095 7.851084 3.465975 10.531834 7.694369 48 H 6.029976 6.829783 4.171015 11.311897 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548381 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519248 1.506547 2.483372 17 C 7.214475 4.761990 4.812061 3.914128 4.678563 18 C 6.674034 4.354086 4.270816 3.670322 4.345712 19 C 10.400486 8.933159 8.942113 8.924770 9.257289 20 C 7.397373 5.332071 5.290029 4.937468 5.477220 21 C 8.384914 6.363232 6.525755 6.143770 6.767204 22 C 9.270128 7.443621 7.596299 7.343459 7.881428 23 C 9.271410 7.635716 7.632738 7.538687 7.920490 24 C 8.389165 6.804420 6.612787 6.601530 6.860787 25 C 7.406366 5.607221 5.355507 5.238504 5.550059 26 C 3.204739 2.505950 1.524018 2.531182 3.008094 27 C 3.581216 3.566357 2.536460 3.624467 3.678045 28 C 4.212663 4.696450 3.806789 4.770070 4.688068 29 C 4.522281 5.052049 4.347541 5.121792 5.142009 30 C 4.224752 4.366844 3.843046 4.414748 4.684288 31 C 3.570039 3.090480 2.553974 3.112023 3.646445 32 H 3.131142 4.457894 5.180790 6.613878 7.562432 33 H 1.081539 2.859106 3.531499 4.813193 5.838043 34 H 4.318450 2.635003 1.931290 2.521941 3.087162 35 H 4.885359 2.765290 2.165576 1.093144 2.160361 36 H 8.138212 5.719108 5.870137 4.950113 5.679517 37 H 8.620139 6.508256 6.806808 6.303675 7.044456 38 H 10.108593 8.302750 8.556050 8.275101 8.863073 39 H 8.643982 7.270286 6.963179 7.082454 7.203627 40 H 6.853487 5.127526 4.644034 4.613840 4.771961 41 H 3.884468 3.816379 2.738217 3.875896 3.821543 42 H 5.345788 6.096883 5.430437 6.173879 6.111710 43 H 4.883268 5.043546 4.687996 5.084986 5.401489 44 H 2.742172 1.091383 2.188267 2.814224 4.237461 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991921 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327929 6.781749 27 C 4.888407 7.255708 6.591166 10.609834 7.425906 28 C 6.138535 8.540382 7.941089 11.958265 8.807422 29 C 6.574915 8.973692 8.563277 12.979131 9.578881 30 C 5.853507 8.176279 7.947072 12.757358 9.094502 31 C 4.505101 6.810737 6.585068 11.495747 7.753086 32 H 6.788915 8.019779 7.120549 8.983451 7.223171 33 H 5.690463 7.598462 7.197690 11.301023 8.072307 34 H 2.504685 4.260990 3.244878 7.134558 3.842408 35 H 2.120529 4.257471 4.328009 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736319 2.724472 4.588994 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774802 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879731 6.994637 42 H 7.640293 10.040523 9.641593 14.004919 10.652593 43 H 6.486263 8.714657 8.629119 13.629432 9.850480 44 H 3.346443 5.072553 4.942842 9.818237 6.063554 45 H 2.568048 3.920117 3.501861 8.053030 4.426040 46 H 2.756479 4.792951 4.176458 8.557171 5.071397 47 H 2.695911 4.495562 4.397027 9.427617 5.582298 48 H 3.437557 5.712118 5.400466 10.232194 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090374 9.055528 7.963835 6.747993 27 C 8.745403 9.665198 9.434396 8.229441 7.135673 28 C 10.127242 11.051316 10.803431 9.580455 8.506769 29 C 10.857427 11.880527 11.761685 10.597286 9.443594 30 C 10.304820 11.424990 11.467210 10.398929 9.160053 31 C 8.941147 10.082201 10.179485 9.159739 7.891875 32 H 8.018122 8.471272 8.183245 7.399688 6.885465 33 H 9.083747 10.056177 10.119581 9.224179 8.159498 34 H 5.164904 6.049798 5.881156 4.765434 3.585579 35 H 6.797230 8.069102 8.395334 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335571 9.140754 8.776175 7.516133 6.523520 42 H 11.936922 12.950532 12.805816 11.622185 10.488545 43 H 11.010286 12.182481 12.310672 11.291785 10.020970 44 H 7.008321 8.169259 8.490647 7.734513 6.499918 45 H 5.359751 6.452224 6.740467 6.028830 4.845814 46 H 6.428543 7.414053 7.283383 6.127373 4.895889 47 H 6.782580 7.935654 8.076655 7.110046 5.797914 48 H 7.827484 8.928384 8.918396 7.807362 6.525337 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476035 6.264509 7.038953 7.092958 33 H 3.034792 3.512283 3.880235 3.869216 3.431274 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020844 4.968499 5.019571 4.063754 36 H 7.287582 8.329535 9.607634 10.007332 9.163346 37 H 8.326108 9.169415 10.532895 11.146675 10.470426 38 H 10.063556 10.683272 12.069441 12.867070 12.364919 39 H 8.202686 8.286501 9.589970 10.701466 10.643122 40 H 5.939788 6.211901 7.563692 8.552708 8.362264 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909237 4.960302 4.027790 45 H 3.456949 4.471116 5.687872 6.111807 5.415212 46 H 3.349251 3.698026 4.806167 5.522574 5.295062 47 H 4.008992 4.733382 5.660670 5.994464 5.439582 48 H 2.668672 3.179041 3.942079 4.286195 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928637 4.897658 0.000000 35 H 2.794234 7.125437 4.732069 3.525414 0.000000 36 H 7.802127 8.839843 8.525054 5.301014 5.200431 37 H 9.088650 8.481711 9.249775 5.693084 6.803282 38 H 11.008783 9.237512 10.896741 7.073190 8.938340 39 H 9.476053 7.437527 9.508705 5.044912 8.090182 40 H 7.150028 6.496062 7.571628 2.796107 5.628843 41 H 3.371672 5.128915 4.093397 3.183356 4.515382 42 H 3.388311 7.799572 4.631029 6.936517 6.026702 43 H 2.134222 7.888151 3.953949 6.557564 4.531531 44 H 2.794352 5.163904 2.704167 3.625316 2.586076 45 H 4.097225 4.597397 3.802840 2.518761 3.093424 46 H 4.291470 7.307732 6.166828 2.638705 3.062679 47 H 4.444623 8.538642 6.761852 3.911813 2.516201 48 H 3.115904 7.775864 5.644765 3.736524 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872412 10.181842 7.468401 5.552254 42 H 11.069564 12.229787 13.941317 11.687602 9.578410 43 H 9.649592 11.089921 13.089010 11.590440 9.267715 44 H 5.959311 7.005681 8.971308 8.263976 6.072742 45 H 4.826636 5.466970 7.273210 6.602146 4.538015 46 H 5.805930 6.864298 8.441842 6.355395 4.010030 47 H 5.389044 6.971810 8.869958 7.526420 5.130882 48 H 6.710901 8.106941 9.920523 8.073311 5.681905 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957376 4.500019 0.000000 45 H 4.551778 7.167039 6.063526 1.778651 0.000000 46 H 3.526544 6.486303 6.131792 4.755637 4.373538 47 H 4.898586 6.915769 6.024330 4.920832 4.846718 48 H 3.518225 5.189465 4.628743 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461770368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000022 0.000011 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2347 2254. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000001 -0.000003710 -0.000001735 2 9 -0.000001144 -0.000001519 -0.000000353 3 9 0.000001516 0.000003792 0.000001320 4 8 0.000000503 0.000001156 0.000000272 5 7 -0.000002632 0.000000796 0.000001359 6 7 -0.000002590 0.000001784 0.000001388 7 7 -0.000003571 0.000002771 0.000002585 8 7 0.000000699 -0.000001094 -0.000000766 9 7 0.000001171 0.000001258 0.000000207 10 6 -0.000003055 0.000002764 0.000002341 11 6 -0.000002895 0.000001476 0.000001582 12 6 -0.000001712 -0.000000161 0.000000456 13 6 0.000000100 -0.000000073 0.000000008 14 6 0.000000696 -0.000001342 -0.000000859 15 6 0.000002367 -0.000001000 -0.000001270 16 6 0.000000553 -0.000001906 -0.000001084 17 6 0.000000026 -0.000003359 -0.000001598 18 6 0.000000407 -0.000001940 -0.000001068 19 6 0.000001060 0.000000744 0.000000024 20 6 0.000000584 -0.000001258 -0.000000787 21 6 -0.000000017 -0.000001984 -0.000000837 22 6 0.000000124 -0.000001305 -0.000000667 23 6 0.000000876 0.000000053 -0.000000271 24 6 0.000001490 0.000000756 -0.000000078 25 6 0.000001330 0.000000120 -0.000000397 26 6 0.000000183 0.000000586 0.000000267 27 6 0.000000746 0.000001997 0.000000679 28 6 0.000001020 0.000002439 0.000000777 29 6 0.000000370 0.000001637 0.000000705 30 6 -0.000000279 0.000000302 0.000000167 31 6 -0.000000266 -0.000000265 0.000000006 32 1 -0.000003492 0.000003611 0.000002823 33 1 -0.000003100 0.000001083 0.000001481 34 1 0.000000610 0.000000732 0.000000155 35 1 0.000000265 -0.000002070 -0.000001058 36 1 -0.000000172 -0.000004212 -0.000001923 37 1 -0.000000659 -0.000002997 -0.000001215 38 1 -0.000000341 -0.000001852 -0.000000778 39 1 0.000002075 0.000001808 0.000000189 40 1 0.000001786 0.000000635 -0.000000276 41 1 0.000001242 0.000002620 0.000000853 42 1 0.000000519 0.000002089 0.000000821 43 1 -0.000000718 -0.000000385 0.000000039 44 1 -0.000002234 -0.000001098 0.000000227 45 1 -0.000001880 -0.000000748 0.000000252 46 1 0.000002903 -0.000000163 -0.000000997 47 1 0.000002954 -0.000001936 -0.000001857 48 1 0.000002583 -0.000000628 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000029 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 77 96 105 108 110 112 175 DE= -2.41D-11 DEPred=-3.83D-11 R= 6.29D-01 Trust test= 6.29D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00176 0.00227 0.00352 0.00418 0.00464 Eigenvalues --- 0.00731 0.00891 0.00933 0.01393 0.01616 Eigenvalues --- 0.01702 0.01817 0.01891 0.02040 0.02106 Eigenvalues --- 0.02150 0.02154 0.02180 0.02190 0.02200 Eigenvalues --- 0.02210 0.02218 0.02233 0.02234 0.02250 Eigenvalues --- 0.02269 0.02285 0.02301 0.02350 0.02410 Eigenvalues --- 0.02514 0.02850 0.03537 0.04179 0.04517 Eigenvalues --- 0.04726 0.05045 0.05239 0.05377 0.05564 Eigenvalues --- 0.05667 0.05851 0.06416 0.06875 0.06942 Eigenvalues --- 0.07382 0.08499 0.08847 0.09511 0.12358 Eigenvalues --- 0.14986 0.15357 0.15659 0.15758 0.15902 Eigenvalues --- 0.15942 0.15972 0.15995 0.15997 0.16006 Eigenvalues --- 0.16012 0.16025 0.16171 0.17131 0.17797 Eigenvalues --- 0.18723 0.19683 0.20580 0.21992 0.22106 Eigenvalues --- 0.22787 0.22823 0.23174 0.23801 0.24133 Eigenvalues --- 0.24376 0.24527 0.24674 0.24796 0.24947 Eigenvalues --- 0.25263 0.25596 0.25989 0.26194 0.27240 Eigenvalues --- 0.28393 0.29402 0.29929 0.30347 0.31294 Eigenvalues --- 0.33131 0.33668 0.33989 0.34491 0.34532 Eigenvalues --- 0.34614 0.34723 0.35068 0.35174 0.35416 Eigenvalues --- 0.35491 0.35512 0.35556 0.35570 0.35624 Eigenvalues --- 0.35710 0.35952 0.36307 0.36379 0.36890 Eigenvalues --- 0.38216 0.39159 0.40648 0.42560 0.42932 Eigenvalues --- 0.43295 0.44031 0.45100 0.45841 0.46140 Eigenvalues --- 0.46343 0.46878 0.47109 0.47514 0.47986 Eigenvalues --- 0.48551 0.48943 0.50162 0.51006 0.53032 Eigenvalues --- 0.53369 0.53694 0.54182 0.55991 0.60659 Eigenvalues --- 0.64772 0.68067 1.29554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.19990449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75666527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 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1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.879797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962883 7.941649 6.658587 2 9 0 -2.021692 10.798234 2.891790 3 9 0 2.340146 9.548744 -0.065748 4 8 0 1.107773 8.410800 4.429554 5 7 0 1.137137 11.162243 5.060788 6 7 0 2.176259 10.890398 5.875293 7 7 0 2.718779 12.534257 4.423068 8 7 0 -0.480998 7.355520 6.489423 9 7 0 3.709341 4.232365 12.048021 10 6 0 3.097595 11.737389 5.457420 11 6 0 1.480006 12.138099 4.199634 12 6 0 -0.086309 10.389863 5.134538 13 6 0 -0.045583 9.171307 4.177168 14 6 0 -1.328660 8.303239 4.362005 15 6 0 -1.298341 7.074221 3.443593 16 6 0 -1.460461 7.856827 5.794844 17 6 0 -2.194801 7.253637 8.031955 18 6 0 -0.875206 7.013567 7.768234 19 6 0 2.936703 4.705298 11.327136 20 6 0 0.108122 6.427775 8.697543 21 6 0 -0.141881 6.379948 10.075011 22 6 0 0.780129 5.813300 10.940729 23 6 0 1.975536 5.291994 10.432137 24 6 0 2.241591 5.342756 9.059776 25 6 0 1.310171 5.908476 8.201745 26 6 0 0.055292 9.666600 2.739413 27 6 0 1.169641 9.361763 1.958928 28 6 0 1.256977 9.855257 0.666158 29 6 0 0.273911 10.652386 0.102190 30 6 0 -0.842609 10.962908 0.872032 31 6 0 -0.929581 10.468186 2.162363 32 1 0 4.074045 11.786659 5.917626 33 1 0 0.802458 12.521181 3.448698 34 1 0 0.991272 7.991003 5.300419 35 1 0 -2.195763 8.921235 4.114662 36 1 0 -2.751498 7.047807 8.933990 37 1 0 -1.055152 6.803879 10.478658 38 1 0 0.585955 5.779311 12.006700 39 1 0 3.170566 4.938205 8.674158 40 1 0 1.505574 5.945773 7.136349 41 1 0 1.963363 8.748336 2.365246 42 1 0 0.385674 11.017533 -0.911556 43 1 0 -1.644740 11.582298 0.488384 44 1 0 -0.932459 11.037365 4.898130 45 1 0 -0.174718 10.048373 6.167508 46 1 0 -0.408011 6.477763 3.652715 47 1 0 -2.184040 6.456676 3.607623 48 1 0 -1.277988 7.380604 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820237 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664647 4.225886 4.798062 0.000000 5 N 5.453013 3.849059 5.507447 2.823076 0.000000 6 N 5.976575 5.150978 6.092853 3.062716 1.347996 7 N 7.640083 5.275476 5.404268 4.426994 2.188767 8 N 2.555761 5.212387 7.465879 2.807288 4.376128 9 N 9.344697 12.640884 13.299699 9.070199 10.171572 10 C 7.251196 5.802721 5.989096 4.010248 2.081227 11 C 6.587557 3.970841 5.063406 3.752889 1.345897 12 C 4.073224 2.990383 5.799839 2.416511 1.448734 13 C 4.022455 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883571 2.439742 3.839577 15 C 3.722811 3.833535 5.628261 2.923687 5.025812 16 C 1.735085 4.170681 7.187053 2.960866 4.267567 17 C 1.717396 6.246234 9.560651 5.022282 5.933536 18 C 2.539891 6.278363 8.839507 4.126893 5.347084 19 C 8.189898 11.526691 12.394057 8.040669 9.175930 20 C 3.985000 7.572568 9.566485 4.811176 6.058056 21 C 4.697756 8.640232 10.910395 6.128391 7.046181 22 C 6.072623 9.873459 11.727307 7.017817 7.956906 23 C 6.756355 10.156443 11.333951 6.819894 8.000883 24 C 6.293370 9.272642 10.048644 5.668985 7.146899 25 C 4.977361 7.950262 9.091966 4.531226 6.123530 26 C 5.238775 2.370164 3.619858 2.354003 2.965825 27 C 6.417264 3.621917 2.346136 2.648047 3.586686 28 C 7.574848 4.073366 1.342717 4.033841 4.586430 29 C 7.798159 3.615651 2.348522 4.944302 5.058933 30 C 6.863511 2.344520 3.606829 4.793038 4.637327 31 C 5.543802 1.354142 4.062138 3.677473 3.626831 32 H 8.053042 6.876822 6.619322 4.733872 3.122419 33 H 6.741905 3.354775 4.852957 4.236806 2.134843 34 H 4.181196 4.770743 5.748197 0.973760 3.183625 35 H 2.831893 2.246963 6.200328 3.357537 4.126196 36 H 2.453792 7.148881 10.638364 6.086186 6.859428 37 H 4.418925 8.628421 11.412573 6.622092 7.290733 38 H 6.772907 10.727115 12.768312 8.038044 8.804854 39 H 7.120562 9.733204 9.916281 5.859240 7.478632 40 H 4.917204 7.348760 8.096179 3.682573 5.626301 41 H 6.584180 4.512205 2.586957 2.259941 3.711542 42 H 8.830683 4.506544 2.587024 5.986981 6.021173 43 H 7.284452 2.556015 4.507962 5.759128 5.368628 44 H 4.099426 2.295433 6.129112 3.358713 2.079730 45 H 3.528924 3.834571 6.740004 2.710519 2.046094 46 H 4.207803 4.674338 5.550699 2.576376 5.129766 47 H 3.481397 4.403169 6.597181 3.915381 5.940056 48 H 4.618336 3.532671 4.883504 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464698 6.428663 0.000000 9 N 9.207731 11.315588 7.629617 0.000000 10 C 1.319421 1.359553 5.750838 10.006780 0.000000 11 C 2.202126 1.319630 5.653470 11.360799 2.087867 12 C 2.432790 3.601824 3.346450 10.005898 3.472366 13 C 3.282604 4.360229 2.972068 10.022122 4.254808 14 C 4.611712 5.855510 2.478429 10.051285 5.708332 15 C 5.705192 6.848986 3.166111 10.353222 6.717506 16 C 4.736534 6.420760 1.301190 8.886270 5.995706 17 C 6.081397 8.065499 2.308009 7.753436 7.398765 18 C 5.284362 7.388158 1.381191 6.860739 6.590714 19 C 8.279874 10.440605 6.489054 1.157718 9.161318 20 C 5.670740 7.897834 2.466489 5.386493 6.901257 21 C 6.584494 8.831950 3.731378 4.830817 7.779365 22 C 7.306487 9.560833 4.876783 3.507953 8.398343 23 C 7.221304 9.439898 5.083079 2.596146 8.218877 24 C 6.396994 8.569974 4.250933 3.509539 7.389252 25 C 5.566151 7.756516 2.869542 4.833136 6.685988 26 C 3.978684 4.260553 4.437485 11.381264 4.575078 27 C 4.322953 4.305407 5.222548 11.599595 4.647586 28 C 5.389961 4.840276 6.571123 12.929726 5.466853 29 C 6.083116 5.309313 7.227445 13.990059 6.150521 30 C 5.843924 5.269011 6.685737 13.817496 6.095146 31 C 4.859049 4.763398 5.349146 12.575027 5.355971 32 H 2.099207 2.151593 6.380467 9.735610 1.080589 33 H 3.230348 2.149850 6.130034 12.292388 3.149119 34 H 3.184520 4.939148 1.996283 8.188125 4.300774 35 H 5.108034 6.107517 3.321351 10.945042 6.144377 36 H 6.957292 8.965125 3.350487 7.704956 8.263813 37 H 6.952167 9.151501 4.067918 5.637019 8.172984 38 H 8.139191 10.377365 5.836366 3.485726 9.203265 39 H 6.652135 8.716414 4.893915 3.488760 7.522077 40 H 5.146785 7.227854 2.520391 5.649502 6.236678 41 H 4.117546 4.374755 4.992362 10.825829 4.447748 42 H 7.020234 6.016813 8.302767 15.001197 6.959638 43 H 6.640599 5.952164 7.431851 14.707580 6.870598 44 H 3.261989 3.974657 4.036336 10.907579 4.128458 45 H 2.514257 4.194641 2.729265 9.137411 3.750338 46 H 5.575809 6.859400 2.970302 9.616422 6.573424 47 H 6.619096 7.851087 3.465984 10.531849 7.694371 48 H 6.029978 6.829788 4.171023 11.311912 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956445 2.519248 1.506547 2.483372 17 C 7.214490 4.762003 4.812066 3.914128 4.678557 18 C 6.674036 4.354088 4.270816 3.670323 4.345715 19 C 10.400470 8.933148 8.942108 8.924772 9.257302 20 C 7.397368 5.332068 5.290027 4.937469 5.477227 21 C 8.384919 6.363236 6.525757 6.143772 6.767209 22 C 9.270128 7.443621 7.596300 7.343460 7.881435 23 C 9.271396 7.635707 7.632734 7.538688 7.920502 24 C 8.389141 6.804403 6.612778 6.601531 6.860802 25 C 7.406344 5.607204 5.355498 5.238504 5.550073 26 C 3.204740 2.505950 1.524018 2.531182 3.008092 27 C 3.581219 3.566357 2.536460 3.624467 3.678045 28 C 4.212667 4.696450 3.806789 4.770070 4.688065 29 C 4.522284 5.052050 4.347542 5.121792 5.142005 30 C 4.224754 4.366844 3.843047 4.414747 4.684282 31 C 3.570040 3.090480 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180791 6.613879 7.562436 33 H 1.081539 2.859105 3.531501 4.813193 5.838043 34 H 4.318449 2.635000 1.931290 2.521943 3.087170 35 H 4.885357 2.765287 2.165576 1.093144 2.160361 36 H 8.138232 5.719126 5.870143 4.950113 5.679509 37 H 8.620155 6.508269 6.806815 6.303677 7.044457 38 H 10.108600 8.302754 8.556053 8.275103 8.863078 39 H 8.643948 7.270263 6.963166 7.082454 7.203645 40 H 6.853455 5.127502 4.644019 4.613840 4.771979 41 H 3.884470 3.816379 2.738217 3.875897 3.821545 42 H 5.345792 6.096884 5.430437 6.173878 6.111705 43 H 4.883270 5.043546 4.687996 5.084985 5.401482 44 H 2.742170 1.091383 2.188266 2.814223 4.237459 45 H 3.313245 1.091540 2.178847 2.763497 4.186624 46 H 5.991922 4.195690 2.767956 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861146 6.236691 5.761376 10.327925 6.781747 27 C 4.888407 7.255710 6.591166 10.609830 7.425904 28 C 6.138535 8.540385 7.941089 11.958261 8.807420 29 C 6.574915 8.973696 8.563277 12.979127 9.578879 30 C 5.853508 8.176284 7.947072 12.757353 9.094500 31 C 4.505102 6.810743 6.585069 11.495742 7.753085 32 H 6.788918 8.019795 7.120551 8.983429 7.223166 33 H 5.690465 7.598475 7.197691 11.301009 8.072303 34 H 2.504686 4.260992 3.244877 7.134554 3.842406 35 H 2.120529 4.257472 4.328008 9.804902 5.703335 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736318 2.724472 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673430 3.405574 40 H 3.774802 4.025593 2.684693 4.598869 2.150006 41 H 4.927424 7.185823 6.345012 9.879727 6.994634 42 H 7.640293 10.040526 9.641593 14.004914 10.652591 43 H 6.486264 8.714663 8.629120 13.629427 9.850479 44 H 3.346447 5.072570 4.942846 9.818228 6.063552 45 H 2.568051 3.920133 3.501864 8.053020 4.426036 46 H 2.756480 4.792947 4.176464 8.557189 5.071408 47 H 2.695909 4.495551 4.397028 9.427630 5.582305 48 H 3.437556 5.712113 5.400469 10.232207 6.522814 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040644 9.090374 9.055524 7.963826 6.747984 27 C 8.745405 9.665199 9.434392 8.229432 7.135665 28 C 10.127245 11.051317 10.803427 9.580447 8.506761 29 C 10.857429 11.880528 11.761681 10.597278 9.443586 30 C 10.304822 11.424990 11.467206 10.398921 9.160046 31 C 8.941149 10.082201 10.179481 9.159731 7.891868 32 H 8.018129 8.471273 8.183227 7.399654 6.885436 33 H 9.083751 10.056177 10.119568 9.224158 8.159479 34 H 5.164906 6.049799 5.881152 4.765425 3.585569 35 H 6.797230 8.069101 8.395333 7.546508 6.170295 36 H 2.925417 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335574 9.140755 8.776171 7.516124 6.523510 42 H 11.936924 12.950533 12.805812 11.622177 10.488537 43 H 11.010288 12.182482 12.310668 11.291777 10.020963 44 H 7.008326 8.169261 8.490639 7.734499 6.499905 45 H 5.359757 6.452225 6.740458 6.028813 4.845798 46 H 6.428552 7.414064 7.283400 6.127393 4.895908 47 H 6.782581 7.935659 8.076667 7.110064 5.797930 48 H 7.827489 8.928392 8.918408 7.807377 6.525351 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544914 5.476037 6.264511 7.038956 7.092960 33 H 3.034794 3.512287 3.880240 3.869221 3.431278 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741192 4.020846 4.968500 5.019572 4.063755 36 H 7.287588 8.329538 9.607637 10.007336 9.163353 37 H 8.326115 9.169421 10.532901 11.146682 10.470433 38 H 10.063559 10.683275 12.069444 12.867074 12.364922 39 H 8.202674 8.286488 9.589957 10.701454 10.643110 40 H 5.939775 6.211887 7.563679 8.552696 8.362253 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983136 4.909236 4.960300 4.027789 45 H 3.456949 4.471117 5.687873 6.111807 5.415212 46 H 3.349246 3.698021 4.806160 5.522565 5.295053 47 H 4.008991 4.733382 5.660669 5.994461 5.439579 48 H 2.668671 3.179044 3.942078 4.286190 3.916999 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928635 4.897656 0.000000 35 H 2.794235 7.125436 4.732066 3.525414 0.000000 36 H 7.802134 8.839864 8.525071 5.301016 5.200432 37 H 9.088657 8.481732 9.249789 5.693090 6.803282 38 H 11.008786 9.237522 10.896746 7.073193 8.938339 39 H 9.476042 7.437477 9.508675 5.044899 8.090181 40 H 7.150017 6.496020 7.571600 2.796088 5.628842 41 H 3.371672 5.128917 4.093401 3.183357 4.515383 42 H 3.388311 7.799575 4.631035 6.936517 6.026703 43 H 2.134222 7.888152 3.953952 6.557564 4.531532 44 H 2.794351 5.163903 2.704163 3.625314 2.586073 45 H 4.097225 4.597398 3.802839 2.518759 3.093420 46 H 4.291463 7.307737 6.166827 2.638715 3.062679 47 H 4.444621 8.538646 6.761852 3.911819 2.516202 48 H 3.115898 7.775870 5.644765 3.736533 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872419 10.181846 7.468387 5.552239 42 H 11.069568 12.229793 13.941320 11.687590 9.578398 43 H 9.649600 11.089928 13.089013 11.590429 9.267704 44 H 5.959332 7.005695 8.971314 8.263955 6.072721 45 H 4.826656 5.466984 7.273215 6.602123 4.537991 46 H 5.805923 6.864302 8.441852 6.355419 4.010054 47 H 5.389029 6.971805 8.869960 7.526443 5.130905 48 H 6.710893 8.106941 9.920529 8.073329 5.681922 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957375 4.500018 0.000000 45 H 4.551779 7.167040 6.063526 1.778651 0.000000 46 H 3.526541 6.486294 6.131783 4.755636 4.373541 47 H 4.898588 6.915766 6.024326 4.920831 4.846718 48 H 3.518231 5.189460 4.628734 4.444695 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363023 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461017416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000010 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2916 2799. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000092 -0.000003644 -0.000001742 2 9 -0.000001059 -0.000001544 -0.000000423 3 9 0.000001578 0.000003785 0.000001292 4 8 0.000000640 0.000001183 0.000000283 5 7 -0.000002528 0.000000878 0.000001101 6 7 -0.000002515 0.000001836 0.000001669 7 7 -0.000003505 0.000002546 0.000002305 8 7 0.000000606 -0.000001249 -0.000000882 9 7 0.000001213 0.000001219 0.000000237 10 6 -0.000003081 0.000002833 0.000002496 11 6 -0.000003104 0.000001686 0.000001744 12 6 -0.000001801 -0.000000332 0.000000350 13 6 -0.000000063 0.000000018 0.000000082 14 6 0.000000687 -0.000001379 -0.000000810 15 6 0.000002406 -0.000000995 -0.000001264 16 6 0.000000497 -0.000001844 -0.000001069 17 6 0.000000084 -0.000003300 -0.000001583 18 6 0.000000378 -0.000001948 -0.000000961 19 6 0.000000903 0.000000856 -0.000000098 20 6 0.000000576 -0.000001255 -0.000000818 21 6 -0.000000030 -0.000001925 -0.000000862 22 6 0.000000187 -0.000001307 -0.000000656 23 6 0.000000970 -0.000000008 -0.000000244 24 6 0.000001456 0.000000723 -0.000000059 25 6 0.000001378 0.000000049 -0.000000361 26 6 0.000000148 0.000000540 0.000000264 27 6 0.000000835 0.000001952 0.000000666 28 6 0.000000976 0.000002451 0.000000834 29 6 0.000000382 0.000001665 0.000000665 30 6 -0.000000295 0.000000292 0.000000228 31 6 -0.000000454 -0.000000188 0.000000000 32 1 -0.000003455 0.000003591 0.000002809 33 1 -0.000003041 0.000001087 0.000001529 34 1 0.000000612 0.000000693 0.000000144 35 1 0.000000246 -0.000002128 -0.000001054 36 1 -0.000000169 -0.000004185 -0.000001919 37 1 -0.000000642 -0.000002970 -0.000001201 38 1 -0.000000346 -0.000001807 -0.000000768 39 1 0.000002030 0.000001787 0.000000180 40 1 0.000001778 0.000000608 -0.000000281 41 1 0.000001248 0.000002621 0.000000851 42 1 0.000000516 0.000002090 0.000000820 43 1 -0.000000709 -0.000000405 0.000000044 44 1 -0.000002244 -0.000001109 0.000000259 45 1 -0.000001821 -0.000000739 0.000000196 46 1 0.000002893 -0.000000165 -0.000001006 47 1 0.000002951 -0.000001926 -0.000001858 48 1 0.000002593 -0.000000638 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004185 RMS 0.000001580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000068 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 77 78 96 105 108 110 112 176 DE= 5.18D-11 DEPred=-3.88D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00201 0.00323 0.00402 0.00456 Eigenvalues --- 0.00720 0.00889 0.00969 0.01395 0.01624 Eigenvalues --- 0.01704 0.01821 0.01894 0.02040 0.02106 Eigenvalues --- 0.02150 0.02154 0.02182 0.02189 0.02203 Eigenvalues --- 0.02210 0.02218 0.02233 0.02237 0.02254 Eigenvalues --- 0.02269 0.02284 0.02302 0.02356 0.02408 Eigenvalues --- 0.02514 0.02869 0.03515 0.04499 0.04516 Eigenvalues --- 0.04675 0.05127 0.05169 0.05378 0.05562 Eigenvalues --- 0.05671 0.05842 0.06526 0.06869 0.07158 Eigenvalues --- 0.07489 0.08539 0.08943 0.09548 0.12368 Eigenvalues --- 0.14995 0.15363 0.15662 0.15761 0.15906 Eigenvalues --- 0.15938 0.15965 0.15996 0.15997 0.16005 Eigenvalues --- 0.16012 0.16027 0.16166 0.17163 0.17811 Eigenvalues --- 0.18770 0.19783 0.20546 0.21998 0.22110 Eigenvalues --- 0.22763 0.22821 0.23052 0.23811 0.24187 Eigenvalues --- 0.24341 0.24542 0.24667 0.24870 0.24967 Eigenvalues --- 0.25283 0.25703 0.25971 0.26604 0.27911 Eigenvalues --- 0.28260 0.29451 0.29955 0.30409 0.31772 Eigenvalues --- 0.33034 0.33815 0.33995 0.34512 0.34561 Eigenvalues --- 0.34622 0.34760 0.35053 0.35153 0.35432 Eigenvalues --- 0.35497 0.35501 0.35551 0.35572 0.35661 Eigenvalues --- 0.35714 0.35937 0.36313 0.36490 0.36902 Eigenvalues --- 0.38671 0.39249 0.41130 0.42531 0.42913 Eigenvalues --- 0.43438 0.43947 0.45300 0.45840 0.46209 Eigenvalues --- 0.46335 0.46947 0.47145 0.47607 0.48016 Eigenvalues --- 0.48960 0.49081 0.50125 0.51441 0.53361 Eigenvalues --- 0.53933 0.54126 0.54198 0.56109 0.60669 Eigenvalues --- 0.64697 0.67643 1.29364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.22147540D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18307 0.81693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 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0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 -0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 -0.00000 0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 -0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 -0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 -0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.222670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962876 7.941668 6.658594 2 9 0 -2.021697 10.798224 2.891783 3 9 0 2.340154 9.548752 -0.065743 4 8 0 1.107777 8.410807 4.429558 5 7 0 1.137128 11.162251 5.060787 6 7 0 2.176249 10.890413 5.875296 7 7 0 2.718768 12.534267 4.423066 8 7 0 -0.480997 7.355516 6.489422 9 7 0 3.709334 4.232340 12.048015 10 6 0 3.097584 11.737405 5.457422 11 6 0 1.479996 12.138105 4.199631 12 6 0 -0.086315 10.389866 5.134536 13 6 0 -0.045583 9.171309 4.177168 14 6 0 -1.328657 8.303236 4.362004 15 6 0 -1.298330 7.074216 3.443596 16 6 0 -1.460458 7.856828 5.794845 17 6 0 -2.194794 7.253655 8.031961 18 6 0 -0.875203 7.013572 7.768236 19 6 0 2.936698 4.705279 11.327131 20 6 0 0.108123 6.427774 8.697543 21 6 0 -0.141871 6.379962 10.075013 22 6 0 0.780137 5.813308 10.940730 23 6 0 1.975533 5.291981 10.432134 24 6 0 2.241580 5.342728 9.059771 25 6 0 1.310162 5.908455 8.201742 26 6 0 0.055293 9.666600 2.739412 27 6 0 1.169645 9.361768 1.958930 28 6 0 1.256982 9.855260 0.666160 29 6 0 0.273913 10.652384 0.102188 30 6 0 -0.842610 10.962901 0.872028 31 6 0 -0.929583 10.468180 2.162359 32 1 0 4.074033 11.786680 5.917631 33 1 0 0.802449 12.521182 3.448692 34 1 0 0.991274 7.991007 5.300421 35 1 0 -2.195762 8.921227 4.114658 36 1 0 -2.751489 7.047834 8.933999 37 1 0 -1.055134 6.803908 10.478663 38 1 0 0.585970 5.779330 12.006702 39 1 0 3.170546 4.938161 8.674150 40 1 0 1.505559 5.945740 7.136344 41 1 0 1.963370 8.748345 2.365251 42 1 0 0.385677 11.017529 -0.911558 43 1 0 -1.644743 11.582287 0.488376 44 1 0 -0.932467 11.037365 4.898127 45 1 0 -0.174723 10.048376 6.167507 46 1 0 -0.407999 6.477762 3.652722 47 1 0 -2.184028 6.456668 3.607625 48 1 0 -1.277975 7.380596 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664644 4.225886 4.798062 0.000000 5 N 5.452997 3.849061 5.507445 2.823075 0.000000 6 N 5.976559 5.150980 6.092853 3.062717 1.347996 7 N 7.640067 5.275479 5.404263 4.426992 2.188767 8 N 2.555761 5.212389 7.465880 2.807291 4.376135 9 N 9.344697 12.640891 13.299700 9.070203 10.171591 10 C 7.251179 5.802723 5.989095 4.010248 2.081227 11 C 6.587541 3.970843 5.063401 3.752887 1.345897 12 C 4.073208 2.990385 5.799838 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439742 3.839578 15 C 3.722821 3.833536 5.628264 2.923687 5.025812 16 C 1.735085 4.170680 7.187054 2.960866 4.267565 17 C 1.717396 6.246229 9.560651 5.022280 5.933524 18 C 2.539891 6.278363 8.839507 4.126894 5.347083 19 C 8.189898 11.526698 12.394058 8.040673 9.175947 20 C 3.985000 7.572570 9.566486 4.811178 6.058063 21 C 4.697757 8.640231 10.910390 6.128387 7.046176 22 C 6.072623 9.873460 11.727303 7.017815 7.956907 23 C 6.756355 10.156449 11.333952 6.819897 8.000897 24 C 6.293370 9.272651 10.048650 5.668995 7.146925 25 C 4.977360 7.950270 9.091972 4.531236 6.123554 26 C 5.238771 2.370164 3.619858 2.354003 2.965825 27 C 6.417262 3.621917 2.346136 2.648047 3.586685 28 C 7.574846 4.073366 1.342717 4.033840 4.586429 29 C 7.798155 3.615651 2.348522 4.944301 5.058933 30 C 6.863506 2.344520 3.606829 4.793038 4.637328 31 C 5.543796 1.354142 4.062138 3.677473 3.626832 32 H 8.053025 6.876825 6.619321 4.733873 3.122419 33 H 6.741890 3.354777 4.852950 4.236803 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183628 35 H 2.831891 2.246963 6.200328 3.357537 4.126197 36 H 2.453792 7.148874 10.638363 6.086183 6.859413 37 H 4.418926 8.628416 11.412565 6.622083 7.290717 38 H 6.772907 10.727114 12.768306 8.038039 8.804848 39 H 7.120561 9.733216 9.916291 5.859254 7.478669 40 H 4.917202 7.348771 8.096190 3.682592 5.626337 41 H 6.584179 4.512205 2.586957 2.259941 3.711540 42 H 8.830680 4.506544 2.587024 5.986981 6.021173 43 H 7.284446 2.556015 4.507962 5.759128 5.368629 44 H 4.099407 2.295436 6.129113 3.358713 2.079730 45 H 3.528907 3.834573 6.740002 2.710517 2.046094 46 H 4.207812 4.674339 5.550703 2.576376 5.129766 47 H 3.481413 4.403169 6.597184 3.915381 5.940056 48 H 4.618345 3.532672 4.883506 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464706 6.428669 0.000000 9 N 9.207755 11.315612 7.629617 0.000000 10 C 1.319421 1.359553 5.750845 10.006806 0.000000 11 C 2.202126 1.319630 5.653476 11.360819 2.087867 12 C 2.432790 3.601824 3.346456 10.005912 3.472366 13 C 3.282605 4.360228 2.972071 10.022128 4.254809 14 C 4.611713 5.855510 2.478428 10.051284 5.708333 15 C 5.705193 6.848985 3.166104 10.353211 6.717506 16 C 4.736533 6.420758 1.301190 8.886270 5.995704 17 C 6.081385 8.065487 2.308009 7.753435 7.398752 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279896 10.440626 6.489054 1.157718 9.161341 20 C 5.670747 7.897840 2.466489 5.386493 6.901264 21 C 6.584487 8.831944 3.731377 4.830817 7.779358 22 C 7.306487 9.560833 4.876783 3.507953 8.398342 23 C 7.221322 9.439915 5.083079 2.596146 8.218896 24 C 6.397027 8.570005 4.250933 3.509539 7.389287 25 C 5.566180 7.756543 2.869543 4.833136 6.686018 26 C 3.978686 4.260552 4.437487 11.381269 4.575079 27 C 4.322954 4.305404 5.222549 11.599598 4.647585 28 C 5.389962 4.840272 6.571124 12.929729 5.466853 29 C 6.083117 5.309311 7.227446 13.990063 6.150522 30 C 5.843925 5.269011 6.685739 13.817501 6.095148 31 C 4.859051 4.763399 5.349148 12.575033 5.355973 32 H 2.099207 2.151594 6.380474 9.735639 1.080589 33 H 3.230347 2.149850 6.130039 12.292406 3.149119 34 H 3.184525 4.939150 1.996285 8.188129 4.300778 35 H 5.108035 6.107518 3.321351 10.945043 6.144378 36 H 6.957276 8.965109 3.350487 7.704955 8.263796 37 H 6.952147 9.151481 4.067917 5.637019 8.172962 38 H 8.139183 10.377357 5.836365 3.485727 9.203257 39 H 6.652181 8.716459 4.893916 3.488759 7.522127 40 H 5.146830 7.227894 2.520393 5.649502 6.236723 41 H 4.117547 4.374750 4.992363 10.825831 4.447747 42 H 7.020234 6.016811 8.302768 15.001200 6.959638 43 H 6.640600 5.952166 7.431853 14.707587 6.870600 44 H 3.261988 3.974659 4.036342 10.907592 4.128459 45 H 2.514256 4.194641 2.729273 9.137426 3.750337 46 H 5.575810 6.859399 2.970294 9.616408 6.573424 47 H 6.619097 7.851087 3.465977 10.531834 7.694372 48 H 6.029978 6.829787 4.171018 11.311900 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956443 2.519248 1.506547 2.483372 17 C 7.214479 4.761993 4.812062 3.914128 4.678562 18 C 6.674036 4.354088 4.270816 3.670323 4.345713 19 C 10.400488 8.933161 8.942114 8.924771 9.257291 20 C 7.397374 5.332073 5.290029 4.937468 5.477222 21 C 8.384914 6.363233 6.525754 6.143770 6.767206 22 C 9.270129 7.443622 7.596299 7.343459 7.881430 23 C 9.271411 7.635718 7.632738 7.538687 7.920493 24 C 8.389167 6.804423 6.612788 6.601531 6.860790 25 C 7.406368 5.607223 5.355507 5.238504 5.550061 26 C 3.204739 2.505950 1.524018 2.531182 3.008093 27 C 3.581216 3.566356 2.536460 3.624468 3.678046 28 C 4.212663 4.696449 3.806789 4.770071 4.688068 29 C 4.522282 5.052049 4.347542 5.121792 5.142007 30 C 4.224754 4.366845 3.843047 4.414747 4.684284 31 C 3.570041 3.090481 2.553975 3.112022 3.646442 32 H 3.131142 4.457894 5.180792 6.613880 7.562436 33 H 1.081539 2.859105 3.531499 4.813192 5.838042 34 H 4.318450 2.635003 1.931290 2.521942 3.087166 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138217 5.719113 5.870138 4.950114 5.679515 37 H 8.620139 6.508256 6.806807 6.303675 7.044457 38 H 10.108594 8.302751 8.556050 8.275101 8.863075 39 H 8.643985 7.270289 6.963180 7.082454 7.203630 40 H 6.853490 5.127529 4.644035 4.613841 4.771963 41 H 3.884466 3.816378 2.738217 3.875898 3.821547 42 H 5.345790 6.096884 5.430437 6.173879 6.111707 43 H 4.883271 5.043547 4.687996 5.084985 5.401484 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991921 4.195690 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327929 6.781749 27 C 4.888407 7.255708 6.591165 10.609833 7.425904 28 C 6.138535 8.540383 7.941089 11.958263 8.807421 29 C 6.574915 8.973693 8.563277 12.979130 9.578880 30 C 5.853508 8.176280 7.947072 12.757358 9.094502 31 C 4.505102 6.810739 6.585069 11.495747 7.753087 32 H 6.788917 8.019782 7.120550 8.983455 7.223173 33 H 5.690464 7.598465 7.197691 11.301025 8.072308 34 H 2.504685 4.260990 3.244877 7.134558 3.842407 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600766 2.935604 37 H 4.817788 2.736320 2.724472 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405574 40 H 3.774802 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345012 9.879729 6.994635 42 H 7.640293 10.040524 9.641593 14.004918 10.652592 43 H 6.486263 8.714659 8.629120 13.629433 9.850480 44 H 3.346444 5.072558 4.942845 9.818240 6.063556 45 H 2.568049 3.920121 3.501863 8.053034 4.426042 46 H 2.756480 4.792952 4.176461 8.557175 5.071401 47 H 2.695910 4.495560 4.397027 9.427617 5.582299 48 H 3.437557 5.712117 5.400467 10.232197 6.522808 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040641 9.090373 9.055528 7.963835 6.747992 27 C 8.745402 9.665196 9.434395 8.229439 7.135672 28 C 10.127241 11.051315 10.803429 9.580453 8.506768 29 C 10.857426 11.880527 11.761684 10.597285 9.443593 30 C 10.304820 11.424990 11.467210 10.398929 9.160053 31 C 8.941147 10.082201 10.179485 9.159740 7.891875 32 H 8.018121 8.471272 8.183248 7.399692 6.885468 33 H 9.083747 10.056178 10.119582 9.224181 8.159499 34 H 5.164902 6.049797 5.881155 4.765434 3.585579 35 H 6.797230 8.069101 8.395334 7.546509 6.170296 36 H 2.925419 4.245398 5.260434 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335569 9.140751 8.776172 7.516131 6.523518 42 H 11.936921 12.950531 12.805814 11.622183 10.488544 43 H 11.010287 12.182482 12.310673 11.291785 10.020970 44 H 7.008323 8.169261 8.490649 7.734516 6.499921 45 H 5.359753 6.452226 6.740470 6.028834 4.845817 46 H 6.428547 7.414056 7.283387 6.127377 4.895893 47 H 6.782580 7.935655 8.076655 7.110047 5.797914 48 H 7.827486 8.928386 8.918399 7.807365 6.525341 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544915 5.476037 6.264511 7.038957 7.092961 33 H 3.034791 3.512281 3.880235 3.869217 3.431276 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020846 4.968501 5.019573 4.063755 36 H 7.287584 8.329536 9.607635 10.007333 9.163349 37 H 8.326107 9.169413 10.532894 11.146675 10.470427 38 H 10.063556 10.683270 12.069439 12.867070 12.364919 39 H 8.202686 8.286500 9.589968 10.701465 10.643121 40 H 5.939788 6.211900 7.563691 8.552707 8.362264 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349248 3.698024 4.806164 5.522568 5.295056 47 H 4.008992 4.733384 5.660671 5.994463 5.439580 48 H 2.668672 3.179045 3.942081 4.286193 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928639 4.897657 0.000000 35 H 2.794234 7.125437 4.732067 3.525414 0.000000 36 H 7.802130 8.839847 8.525058 5.301013 5.200431 37 H 9.088651 8.481708 9.249775 5.693082 6.803281 38 H 11.008783 9.237512 10.896742 7.073188 8.938339 39 H 9.476054 7.437533 9.508707 5.044913 8.090182 40 H 7.150028 6.496068 7.571630 2.796108 5.628844 41 H 3.371672 5.128916 4.093395 3.183356 4.515384 42 H 3.388311 7.799576 4.631030 6.936517 6.026703 43 H 2.134222 7.888154 3.953952 6.557564 4.531532 44 H 2.794353 5.163903 2.704165 3.625316 2.586074 45 H 4.097226 4.597397 3.802840 2.518761 3.093421 46 H 4.291465 7.307737 6.166826 2.638709 3.062679 47 H 4.444621 8.538646 6.761851 3.911815 2.516202 48 H 3.115899 7.775870 5.644764 3.736529 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872410 10.181840 7.468399 5.552253 42 H 11.069566 12.229786 13.941316 11.687601 9.578408 43 H 9.649596 11.089922 13.089011 11.590440 9.267715 44 H 5.959317 7.005682 8.971311 8.263979 6.072744 45 H 4.826641 5.466970 7.273212 6.602150 4.538019 46 H 5.805930 6.864301 8.441846 6.355399 4.010034 47 H 5.389040 6.971811 8.869959 7.526420 5.130882 48 H 6.710899 8.106942 9.920525 8.073315 5.681908 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526544 6.486298 6.131785 4.755636 4.373540 47 H 4.898590 6.915768 6.024326 4.920832 4.846718 48 H 3.518232 5.189463 4.628736 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459833375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000005 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2411 2068. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000024 -0.000003675 -0.000001727 2 9 -0.000001053 -0.000001539 -0.000000385 3 9 0.000001587 0.000003770 0.000001271 4 8 0.000000621 0.000001100 0.000000338 5 7 -0.000002398 0.000000907 0.000001200 6 7 -0.000002620 0.000001742 0.000001633 7 7 -0.000003482 0.000002703 0.000002372 8 7 0.000000664 -0.000001158 -0.000000735 9 7 0.000001184 0.000001283 0.000000223 10 6 -0.000003210 0.000002764 0.000002347 11 6 -0.000003089 0.000001556 0.000001750 12 6 -0.000001703 -0.000000302 0.000000390 13 6 -0.000000048 0.000000039 0.000000035 14 6 0.000000732 -0.000001309 -0.000000881 15 6 0.000002419 -0.000000989 -0.000001236 16 6 0.000000567 -0.000001929 -0.000001016 17 6 0.000000056 -0.000003356 -0.000001599 18 6 0.000000426 -0.000001927 -0.000001129 19 6 0.000001034 0.000000724 -0.000000015 20 6 0.000000556 -0.000001261 -0.000000772 21 6 -0.000000039 -0.000001963 -0.000000881 22 6 0.000000136 -0.000001314 -0.000000669 23 6 0.000000901 0.000000049 -0.000000250 24 6 0.000001488 0.000000757 -0.000000085 25 6 0.000001346 0.000000095 -0.000000392 26 6 0.000000124 0.000000597 0.000000236 27 6 0.000000829 0.000001947 0.000000654 28 6 0.000000933 0.000002457 0.000000867 29 6 0.000000393 0.000001657 0.000000653 30 6 -0.000000276 0.000000291 0.000000230 31 6 -0.000000402 -0.000000196 0.000000022 32 1 -0.000003472 0.000003593 0.000002806 33 1 -0.000003052 0.000001118 0.000001493 34 1 0.000000610 0.000000704 0.000000138 35 1 0.000000220 -0.000002100 -0.000001070 36 1 -0.000000166 -0.000004198 -0.000001935 37 1 -0.000000650 -0.000003002 -0.000001211 38 1 -0.000000350 -0.000001842 -0.000000764 39 1 0.000002068 0.000001819 0.000000189 40 1 0.000001788 0.000000640 -0.000000268 41 1 0.000001236 0.000002617 0.000000839 42 1 0.000000514 0.000002089 0.000000821 43 1 -0.000000710 -0.000000391 0.000000047 44 1 -0.000002251 -0.000001096 0.000000212 45 1 -0.000001856 -0.000000740 0.000000232 46 1 0.000002899 -0.000000165 -0.000001004 47 1 0.000002933 -0.000001932 -0.000001849 48 1 0.000002591 -0.000000632 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000012 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 96 105 108 110 112 177 DE= -7.46D-11 DEPred=-2.22D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00180 0.00222 0.00381 0.00433 0.00464 Eigenvalues --- 0.00726 0.00912 0.00961 0.01405 0.01623 Eigenvalues --- 0.01701 0.01819 0.01894 0.02040 0.02106 Eigenvalues --- 0.02150 0.02154 0.02183 0.02188 0.02202 Eigenvalues --- 0.02210 0.02217 0.02233 0.02237 0.02253 Eigenvalues --- 0.02270 0.02285 0.02299 0.02356 0.02411 Eigenvalues --- 0.02515 0.02855 0.03539 0.04494 0.04602 Eigenvalues --- 0.04768 0.05126 0.05266 0.05405 0.05563 Eigenvalues --- 0.05670 0.05847 0.06510 0.06868 0.07146 Eigenvalues --- 0.07405 0.08510 0.08794 0.09535 0.12360 Eigenvalues --- 0.14916 0.15353 0.15661 0.15754 0.15906 Eigenvalues --- 0.15938 0.15969 0.15995 0.15998 0.16004 Eigenvalues --- 0.16011 0.16026 0.16168 0.17115 0.17733 Eigenvalues --- 0.18779 0.19810 0.20531 0.21995 0.22127 Eigenvalues --- 0.22798 0.22837 0.23121 0.23843 0.24178 Eigenvalues --- 0.24363 0.24548 0.24663 0.24853 0.24964 Eigenvalues --- 0.25213 0.25619 0.25980 0.26607 0.27663 Eigenvalues --- 0.28351 0.29272 0.29942 0.30415 0.31681 Eigenvalues --- 0.32971 0.33797 0.33957 0.34517 0.34567 Eigenvalues --- 0.34627 0.34744 0.35065 0.35198 0.35427 Eigenvalues --- 0.35490 0.35498 0.35554 0.35570 0.35638 Eigenvalues --- 0.35718 0.35941 0.36279 0.36433 0.36839 Eigenvalues --- 0.38506 0.39317 0.40292 0.42547 0.43053 Eigenvalues --- 0.43362 0.43952 0.45114 0.45840 0.46120 Eigenvalues --- 0.46258 0.46920 0.47106 0.47519 0.47990 Eigenvalues --- 0.48709 0.49043 0.50041 0.51297 0.53285 Eigenvalues --- 0.53392 0.53800 0.54154 0.56078 0.60641 Eigenvalues --- 0.64802 0.67689 1.29531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.80514011D-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= 1.79774769D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 -0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 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0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.243485D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941664 6.658592 2 9 0 -2.021695 10.798228 2.891786 3 9 0 2.340150 9.548749 -0.065746 4 8 0 1.107776 8.410805 4.429556 5 7 0 1.137131 11.162248 5.060787 6 7 0 2.176252 10.890409 5.875296 7 7 0 2.718772 12.534262 4.423065 8 7 0 -0.480997 7.355517 6.489422 9 7 0 3.709336 4.232349 12.048018 10 6 0 3.097588 11.737400 5.457421 11 6 0 1.480000 12.138102 4.199631 12 6 0 -0.086313 10.389865 5.134537 13 6 0 -0.045583 9.171308 4.177168 14 6 0 -1.328658 8.303237 4.362004 15 6 0 -1.298333 7.074217 3.443595 16 6 0 -1.460458 7.856828 5.794844 17 6 0 -2.194796 7.253651 8.031960 18 6 0 -0.875204 7.013570 7.768235 19 6 0 2.936699 4.705286 11.327133 20 6 0 0.108122 6.427774 8.697543 21 6 0 -0.141876 6.379954 10.075012 22 6 0 0.780132 5.813302 10.940730 23 6 0 1.975534 5.291986 10.432135 24 6 0 2.241585 5.342740 9.059774 25 6 0 1.310166 5.908464 8.201744 26 6 0 0.055292 9.666600 2.739412 27 6 0 1.169643 9.361766 1.958928 28 6 0 1.256979 9.855259 0.666159 29 6 0 0.273911 10.652385 0.102189 30 6 0 -0.842610 10.962904 0.872030 31 6 0 -0.929582 10.468183 2.162361 32 1 0 4.074037 11.786673 5.917629 33 1 0 0.802453 12.521180 3.448692 34 1 0 0.991274 7.991005 5.300420 35 1 0 -2.195762 8.921229 4.114659 36 1 0 -2.751492 7.047829 8.933997 37 1 0 -1.055143 6.803893 10.478661 38 1 0 0.585962 5.779319 12.006701 39 1 0 3.170555 4.938180 8.674154 40 1 0 1.505566 5.945756 7.136347 41 1 0 1.963367 8.748341 2.365248 42 1 0 0.385675 11.017532 -0.911557 43 1 0 -1.644742 11.582292 0.488380 44 1 0 -0.932464 11.037364 4.898129 45 1 0 -0.174720 10.048374 6.167507 46 1 0 -0.408003 6.477762 3.652721 47 1 0 -2.184032 6.456670 3.607624 48 1 0 -1.277977 7.380598 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820229 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664645 4.225886 4.798062 0.000000 5 N 5.453000 3.849059 5.507446 2.823075 0.000000 6 N 5.976563 5.150979 6.092855 3.062718 1.347996 7 N 7.640071 5.275477 5.404263 4.426991 2.188767 8 N 2.555761 5.212389 7.465880 2.807291 4.376133 9 N 9.344697 12.640889 13.299701 9.070202 10.171585 10 C 7.251183 5.802722 5.989096 4.010248 2.081227 11 C 6.587544 3.970842 5.063402 3.752887 1.345897 12 C 4.073212 2.990384 5.799839 2.416510 1.448734 13 C 4.022450 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439742 3.839578 15 C 3.722818 3.833537 5.628263 2.923687 5.025812 16 C 1.735085 4.170680 7.187053 2.960867 4.267565 17 C 1.717396 6.246229 9.560651 5.022281 5.933527 18 C 2.539891 6.278362 8.839507 4.126894 5.347083 19 C 8.189898 11.526695 12.394059 8.040672 9.175942 20 C 3.985000 7.572569 9.566486 4.811178 6.058061 21 C 4.697756 8.640232 10.910393 6.128390 7.046180 22 C 6.072623 9.873460 11.727307 7.017817 7.956909 23 C 6.756355 10.156447 11.333953 6.819897 8.000893 24 C 6.293370 9.272647 10.048648 5.668991 7.146915 25 C 4.977361 7.950267 9.091970 4.531233 6.123544 26 C 5.238771 2.370164 3.619858 2.354003 2.965825 27 C 6.417262 3.621917 2.346136 2.648047 3.586686 28 C 7.574846 4.073366 1.342717 4.033840 4.586430 29 C 7.798156 3.615651 2.348522 4.944302 5.058933 30 C 6.863507 2.344520 3.606829 4.793038 4.637327 31 C 5.543797 1.354142 4.062138 3.677473 3.626831 32 H 8.053029 6.876823 6.619323 4.733873 3.122419 33 H 6.741894 3.354775 4.852950 4.236803 2.134843 34 H 4.181193 4.770744 5.748197 0.973760 3.183627 35 H 2.831891 2.246963 6.200327 3.357537 4.126197 36 H 2.453792 7.148875 10.638364 6.086184 6.859416 37 H 4.418925 8.628419 11.412570 6.622089 7.290726 38 H 6.772907 10.727115 12.768310 8.038043 8.804853 39 H 7.120562 9.733211 9.916287 5.859248 7.478653 40 H 4.917204 7.348766 8.096186 3.682583 5.626321 41 H 6.584179 4.512205 2.586957 2.259941 3.711542 42 H 8.830680 4.506544 2.587024 5.986981 6.021173 43 H 7.284447 2.556015 4.507962 5.759128 5.368628 44 H 4.099411 2.295435 6.129113 3.358713 2.079730 45 H 3.528911 3.834573 6.740003 2.710517 2.046093 46 H 4.207809 4.674340 5.550703 2.576376 5.129766 47 H 3.481410 4.403170 6.597182 3.915381 5.940056 48 H 4.618343 3.532674 4.883504 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464705 6.428667 0.000000 9 N 9.207747 11.315603 7.629617 0.000000 10 C 1.319421 1.359553 5.750843 10.006797 0.000000 11 C 2.202126 1.319630 5.653475 11.360812 2.087867 12 C 2.432790 3.601824 3.346454 10.005906 3.472366 13 C 3.282605 4.360227 2.972071 10.022126 4.254809 14 C 4.611713 5.855509 2.478428 10.051284 5.708333 15 C 5.705193 6.848984 3.166106 10.353214 6.717506 16 C 4.736533 6.420758 1.301190 8.886270 5.995705 17 C 6.081387 8.065490 2.308009 7.753436 7.398755 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279889 10.440619 6.489054 1.157718 9.161333 20 C 5.670745 7.897838 2.466489 5.386493 6.901262 21 C 6.584492 8.831949 3.731378 4.830817 7.779363 22 C 7.306489 9.560836 4.876783 3.507953 8.398345 23 C 7.221317 9.439910 5.083079 2.596146 8.218890 24 C 6.397015 8.569992 4.250933 3.509539 7.389273 25 C 5.566169 7.756531 2.869542 4.833136 6.686005 26 C 3.978686 4.260551 4.437487 11.381268 4.575079 27 C 4.322955 4.305404 5.222549 11.599598 4.647587 28 C 5.389963 4.840273 6.571124 12.929729 5.466854 29 C 6.083117 5.309310 7.227446 13.990062 6.150522 30 C 5.843925 5.269010 6.685739 13.817500 6.095147 31 C 4.859050 4.763398 5.349147 12.575031 5.355972 32 H 2.099207 2.151594 6.380473 9.735629 1.080589 33 H 3.230348 2.149850 6.130038 12.292400 3.149119 34 H 3.184525 4.939148 1.996285 8.188128 4.300777 35 H 5.108035 6.107518 3.321351 10.945043 6.144378 36 H 6.957279 8.965113 3.350487 7.704956 8.263800 37 H 6.952158 9.151492 4.067918 5.637018 8.172975 38 H 8.139189 10.377364 5.836366 3.485726 9.203263 39 H 6.652162 8.716439 4.893915 3.488759 7.522106 40 H 5.146811 7.227875 2.520391 5.649502 6.236703 41 H 4.117549 4.374751 4.992363 10.825831 4.447749 42 H 7.020235 6.016810 8.302768 15.001200 6.959638 43 H 6.640600 5.952164 7.431853 14.707585 6.870599 44 H 3.261988 3.974659 4.036340 10.907587 4.128459 45 H 2.514255 4.194641 2.729271 9.137420 3.750337 46 H 5.575811 6.859399 2.970295 9.616411 6.573424 47 H 6.619097 7.851086 3.465979 10.531839 7.694372 48 H 6.029978 6.829786 4.171019 11.311903 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214481 4.761995 4.812063 3.914128 4.678561 18 C 6.674036 4.354088 4.270816 3.670323 4.345713 19 C 10.400482 8.933157 8.942112 8.924771 9.257294 20 C 7.397372 5.332071 5.290028 4.937468 5.477223 21 C 8.384919 6.363236 6.525757 6.143771 6.767206 22 C 9.270131 7.443623 7.596301 7.343460 7.881431 23 C 9.271406 7.635714 7.632737 7.538687 7.920495 24 C 8.389157 6.804415 6.612784 6.601531 6.860794 25 C 7.406358 5.607215 5.355503 5.238504 5.550065 26 C 3.204739 2.505950 1.524018 2.531182 3.008093 27 C 3.581216 3.566356 2.536460 3.624467 3.678046 28 C 4.212663 4.696450 3.806789 4.770070 4.688067 29 C 4.522282 5.052049 4.347541 5.121792 5.142007 30 C 4.224753 4.366844 3.843046 4.414748 4.684284 31 C 3.570040 3.090480 2.553975 3.112023 3.646442 32 H 3.131142 4.457894 5.180792 6.613880 7.562436 33 H 1.081539 2.859105 3.531499 4.813192 5.838042 34 H 4.318449 2.635002 1.931290 2.521942 3.087166 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138220 5.719115 5.870139 4.950113 5.679514 37 H 8.620149 6.508263 6.806812 6.303676 7.044456 38 H 10.108599 8.302754 8.556052 8.275102 8.863075 39 H 8.643969 7.270278 6.963174 7.082454 7.203635 40 H 6.853474 5.127516 4.644028 4.613840 4.771969 41 H 3.884467 3.816379 2.738217 3.875897 3.821545 42 H 5.345789 6.096883 5.430437 6.173879 6.111707 43 H 4.883270 5.043546 4.687996 5.084986 5.401485 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991921 4.195690 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938569 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236689 5.761376 10.327928 6.781749 27 C 4.888407 7.255709 6.591166 10.609833 7.425905 28 C 6.138535 8.540383 7.941089 11.958263 8.807421 29 C 6.574915 8.973694 8.563277 12.979130 9.578880 30 C 5.853508 8.176281 7.947072 12.757357 9.094502 31 C 4.505102 6.810740 6.585069 11.495746 7.753086 32 H 6.788917 8.019785 7.120551 8.983447 7.223171 33 H 5.690464 7.598468 7.197691 11.301020 8.072306 34 H 2.504685 4.260991 3.244878 7.134557 3.842407 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736318 2.724473 4.588993 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636389 2.673430 3.405574 40 H 3.774802 4.025593 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879730 6.994636 42 H 7.640293 10.040524 9.641593 14.004917 10.652592 43 H 6.486263 8.714660 8.629119 13.629431 9.850480 44 H 3.346444 5.072560 4.942844 9.818235 6.063554 45 H 2.568049 3.920124 3.501863 8.053028 4.426040 46 H 2.756480 4.792950 4.176461 8.557179 5.071402 47 H 2.695910 4.495558 4.397028 9.427622 5.582301 48 H 3.437557 5.712116 5.400468 10.232200 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040644 9.090375 9.055527 7.963832 6.747989 27 C 8.745404 9.665199 9.434395 8.229437 7.135670 28 C 10.127244 11.051317 10.803429 9.580452 8.506765 29 C 10.857428 11.880528 11.761684 10.597283 9.443590 30 C 10.304822 11.424991 11.467209 10.398926 9.160050 31 C 8.941149 10.082202 10.179484 9.159736 7.891872 32 H 8.018127 8.471275 8.183241 7.399677 6.885455 33 H 9.083751 10.056180 10.119578 9.224171 8.159490 34 H 5.164905 6.049799 5.881155 4.765431 3.585575 35 H 6.797230 8.069102 8.395334 7.546509 6.170295 36 H 2.925417 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140754 8.776173 7.516129 6.523515 42 H 11.936923 12.950533 12.805814 11.622181 10.488541 43 H 11.010288 12.182483 12.310671 11.291782 10.020967 44 H 7.008325 8.169262 8.490645 7.734508 6.499913 45 H 5.359756 6.452227 6.740466 6.028825 4.845808 46 H 6.428547 7.414057 7.283390 6.127382 4.895897 47 H 6.782580 7.935656 8.076660 7.110053 5.797920 48 H 7.827486 8.928387 8.918401 7.807368 6.525343 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476038 6.264512 7.038957 7.092961 33 H 3.034791 3.512281 3.880234 3.869216 3.431275 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063755 36 H 7.287584 8.329537 9.607635 10.007333 9.163349 37 H 8.326112 9.169418 10.532898 11.146679 10.470430 38 H 10.063559 10.683274 12.069443 12.867073 12.364921 39 H 8.202681 8.286496 9.589964 10.701461 10.643117 40 H 5.939782 6.211894 7.563686 8.552702 8.362259 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027790 45 H 3.456949 4.471116 5.687872 6.111807 5.415212 46 H 3.349249 3.698024 4.806164 5.522569 5.295057 47 H 4.008992 4.733383 5.660670 5.994463 5.439580 48 H 2.668671 3.179043 3.942079 4.286193 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928638 4.897656 0.000000 35 H 2.794234 7.125437 4.732066 3.525414 0.000000 36 H 7.802130 8.839851 8.525061 5.301015 5.200431 37 H 9.088654 8.481722 9.249784 5.693087 6.803282 38 H 11.008785 9.237520 10.896746 7.073192 8.938340 39 H 9.476049 7.437510 9.508693 5.044907 8.090181 40 H 7.150023 6.496047 7.571616 2.796099 5.628843 41 H 3.371672 5.128918 4.093395 3.183356 4.515383 42 H 3.388311 7.799576 4.631029 6.936517 6.026703 43 H 2.134222 7.888153 3.953950 6.557564 4.531532 44 H 2.794352 5.163903 2.704166 3.625315 2.586074 45 H 4.097225 4.597397 3.802840 2.518760 3.093421 46 H 4.291466 7.307738 6.166825 2.638710 3.062679 47 H 4.444622 8.538646 6.761851 3.911816 2.516202 48 H 3.115900 7.775870 5.644763 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872415 10.181844 7.468395 5.552247 42 H 11.069566 12.229790 13.941319 11.687597 9.578404 43 H 9.649596 11.089925 13.089013 11.590436 9.267710 44 H 5.959319 7.005688 8.971313 8.263968 6.072733 45 H 4.826644 5.466978 7.273215 6.602138 4.538005 46 H 5.805927 6.864300 8.441846 6.355405 4.010041 47 H 5.389037 6.971807 8.869958 7.526429 5.130892 48 H 6.710898 8.106941 9.920525 8.073319 5.681913 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500019 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526544 6.486298 6.131787 4.755637 4.373539 47 H 4.898588 6.915768 6.024327 4.920832 4.846718 48 H 3.518229 5.189463 4.628737 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460508791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2232 1109. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3083 759. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 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 -0.000000040 -0.000003647 -0.000001702 2 9 -0.000001073 -0.000001548 -0.000000402 3 9 0.000001584 0.000003788 0.000001289 4 8 0.000000589 0.000001129 0.000000326 5 7 -0.000002403 0.000000882 0.000001294 6 7 -0.000002660 0.000001736 0.000001527 7 7 -0.000003481 0.000002778 0.000002432 8 7 0.000000671 -0.000001207 -0.000000715 9 7 0.000001182 0.000001235 0.000000209 10 6 -0.000003196 0.000002751 0.000002363 11 6 -0.000003069 0.000001464 0.000001682 12 6 -0.000001653 -0.000000231 0.000000423 13 6 -0.000000008 -0.000000006 0.000000037 14 6 0.000000710 -0.000001332 -0.000000916 15 6 0.000002403 -0.000000984 -0.000001248 16 6 0.000000589 -0.000001944 -0.000001009 17 6 0.000000037 -0.000003350 -0.000001564 18 6 0.000000444 -0.000001879 -0.000001214 19 6 0.000000992 0.000000797 -0.000000032 20 6 0.000000543 -0.000001256 -0.000000739 21 6 -0.000000029 -0.000001916 -0.000000849 22 6 0.000000181 -0.000001295 -0.000000665 23 6 0.000000910 0.000000027 -0.000000240 24 6 0.000001469 0.000000708 -0.000000070 25 6 0.000001363 0.000000053 -0.000000414 26 6 0.000000147 0.000000595 0.000000229 27 6 0.000000813 0.000001970 0.000000670 28 6 0.000000954 0.000002448 0.000000841 29 6 0.000000381 0.000001654 0.000000666 30 6 -0.000000285 0.000000279 0.000000225 31 6 -0.000000389 -0.000000210 0.000000017 32 1 -0.000003476 0.000003605 0.000002817 33 1 -0.000003061 0.000001120 0.000001481 34 1 0.000000601 0.000000710 0.000000136 35 1 0.000000233 -0.000002098 -0.000001068 36 1 -0.000000163 -0.000004198 -0.000001927 37 1 -0.000000630 -0.000002965 -0.000001210 38 1 -0.000000341 -0.000001809 -0.000000761 39 1 0.000002046 0.000001779 0.000000176 40 1 0.000001769 0.000000610 -0.000000273 41 1 0.000001241 0.000002627 0.000000848 42 1 0.000000515 0.000002089 0.000000815 43 1 -0.000000717 -0.000000399 0.000000039 44 1 -0.000002259 -0.000001099 0.000000214 45 1 -0.000001873 -0.000000741 0.000000236 46 1 0.000002906 -0.000000164 -0.000000999 47 1 0.000002946 -0.000001924 -0.000001846 48 1 0.000002588 -0.000000630 -0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000059 Search for a local minimum. Step number 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 96 105 108 110 112 178 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00168 0.00199 0.00325 0.00395 0.00454 Eigenvalues --- 0.00716 0.00875 0.00983 0.01388 0.01626 Eigenvalues --- 0.01707 0.01821 0.01893 0.02041 0.02106 Eigenvalues --- 0.02150 0.02153 0.02183 0.02189 0.02203 Eigenvalues --- 0.02210 0.02217 0.02233 0.02237 0.02254 Eigenvalues --- 0.02269 0.02283 0.02301 0.02348 0.02407 Eigenvalues --- 0.02515 0.02871 0.03522 0.04507 0.04579 Eigenvalues --- 0.04685 0.05148 0.05189 0.05400 0.05560 Eigenvalues --- 0.05671 0.05841 0.06542 0.06836 0.07197 Eigenvalues --- 0.07536 0.08545 0.08905 0.09556 0.12374 Eigenvalues --- 0.14952 0.15371 0.15658 0.15763 0.15906 Eigenvalues --- 0.15934 0.15962 0.15996 0.15996 0.16005 Eigenvalues --- 0.16011 0.16026 0.16168 0.17167 0.17745 Eigenvalues --- 0.18777 0.19815 0.20454 0.21999 0.22133 Eigenvalues --- 0.22783 0.22811 0.22979 0.23794 0.24252 Eigenvalues --- 0.24356 0.24543 0.24669 0.24871 0.24974 Eigenvalues --- 0.25260 0.25665 0.25956 0.26710 0.28065 Eigenvalues --- 0.28309 0.29329 0.29946 0.30485 0.31804 Eigenvalues --- 0.33048 0.33697 0.34027 0.34534 0.34583 Eigenvalues --- 0.34626 0.34834 0.35069 0.35174 0.35436 Eigenvalues --- 0.35493 0.35504 0.35548 0.35573 0.35661 Eigenvalues --- 0.35721 0.35936 0.36319 0.36616 0.36868 Eigenvalues --- 0.38683 0.39309 0.41228 0.42511 0.42962 Eigenvalues --- 0.43499 0.43878 0.45237 0.45839 0.46205 Eigenvalues --- 0.46325 0.46935 0.47111 0.47613 0.48011 Eigenvalues --- 0.48953 0.49114 0.49927 0.51671 0.53367 Eigenvalues --- 0.53895 0.54059 0.54914 0.56196 0.60789 Eigenvalues --- 0.64620 0.67595 1.29353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.04166276D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68050057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -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 0.000522 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-6.763755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962840 7.941763 6.658628 2 9 0 -2.021715 10.798177 2.891745 3 9 0 2.340199 9.548768 -0.065715 4 8 0 1.107790 8.410847 4.429590 5 7 0 1.137078 11.162295 5.060793 6 7 0 2.176191 10.890489 5.875323 7 7 0 2.718701 12.534335 4.423082 8 7 0 -0.480990 7.355496 6.489414 9 7 0 3.709305 4.232207 12.047964 10 6 0 3.097517 11.737493 5.457455 11 6 0 1.479942 12.138144 4.199628 12 6 0 -0.086351 10.389888 5.134530 13 6 0 -0.045580 9.171322 4.177174 14 6 0 -1.328640 8.303226 4.362003 15 6 0 -1.298275 7.074195 3.443610 16 6 0 -1.460445 7.856836 5.794848 17 6 0 -2.194761 7.253744 8.031994 18 6 0 -0.875186 7.013597 7.768243 19 6 0 2.936676 4.705179 11.327093 20 6 0 0.108132 6.427771 8.697541 21 6 0 -0.141808 6.380052 10.075024 22 6 0 0.780191 5.813367 10.940730 23 6 0 1.975522 5.291915 10.432108 24 6 0 2.241515 5.342569 9.059731 25 6 0 1.310107 5.908328 8.201713 26 6 0 0.055304 9.666600 2.739413 27 6 0 1.169671 9.361782 1.958947 28 6 0 1.257012 9.855260 0.666172 29 6 0 0.273931 10.652356 0.102179 30 6 0 -0.842608 10.962856 0.872001 31 6 0 -0.929584 10.468150 2.162338 32 1 0 4.073956 11.786794 5.917681 33 1 0 0.802400 12.521197 3.448672 34 1 0 0.991271 7.991027 5.300441 35 1 0 -2.195754 8.921196 4.114638 36 1 0 -2.751444 7.047960 8.934048 37 1 0 -1.055018 6.804097 10.478690 38 1 0 0.586067 5.779461 12.006712 39 1 0 3.170432 4.937904 8.674091 40 1 0 1.505459 5.945543 7.136304 41 1 0 1.963404 8.748382 2.365285 42 1 0 0.385699 11.017491 -0.911570 43 1 0 -1.644751 11.582219 0.488334 44 1 0 -0.932511 11.037368 4.898101 45 1 0 -0.174772 10.048407 6.167503 46 1 0 -0.407927 6.477769 3.652748 47 1 0 -2.183955 6.456624 3.607643 48 1 0 -1.277923 7.380562 2.395340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820190 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664621 4.225886 4.798068 0.000000 5 N 5.452911 3.849068 5.507453 2.823073 0.000000 6 N 5.976470 5.150987 6.092868 3.062719 1.347996 7 N 7.639980 5.275489 5.404273 4.426988 2.188767 8 N 2.555762 5.212400 7.465873 2.807289 4.376166 9 N 9.344692 12.640922 13.299680 9.070201 10.171678 10 C 7.251091 5.802733 5.989111 4.010248 2.081229 11 C 6.587458 3.970853 5.063403 3.752881 1.345898 12 C 4.073130 2.990388 5.799842 2.416509 1.448733 13 C 4.022417 2.864280 4.882265 1.404385 2.478595 14 C 2.841787 2.977716 5.883574 2.439743 3.839577 15 C 3.722874 3.833531 5.628264 2.923686 5.025811 16 C 1.735085 4.170674 7.187053 2.960861 4.267555 17 C 1.717396 6.246208 9.560642 5.022256 5.933461 18 C 2.539889 6.278361 8.839496 4.126876 5.347073 19 C 8.189893 11.526725 12.394040 8.040669 9.176025 20 C 3.984998 7.572580 9.566472 4.811166 6.058084 21 C 4.697757 8.640219 10.910348 6.128340 7.046127 22 C 6.072623 9.873458 11.727262 7.017776 7.956888 23 C 6.756350 10.156471 11.333934 6.819892 8.000961 24 C 6.293363 9.272694 10.048662 5.669028 7.147062 25 C 4.977354 7.950310 9.091988 4.531275 6.123683 26 C 5.238750 2.370164 3.619858 2.354005 2.965829 27 C 6.417250 3.621917 2.346136 2.648052 3.586691 28 C 7.574838 4.073367 1.342717 4.033846 4.586438 29 C 7.798142 3.615650 2.348522 4.944306 5.058943 30 C 6.863486 2.344520 3.606829 4.793040 4.637338 31 C 5.543770 1.354143 4.062137 3.677474 3.626840 32 H 8.052936 6.876835 6.619343 4.733875 3.122420 33 H 6.741815 3.354786 4.852945 4.236796 2.134844 34 H 4.181160 4.770744 5.748199 0.973760 3.183650 35 H 2.831890 2.246957 6.200327 3.357537 4.126197 36 H 2.453794 7.148850 10.638355 6.086156 6.859334 37 H 4.418930 8.628379 11.412501 6.622009 7.290596 38 H 6.772909 10.727100 12.768248 8.037984 8.804789 39 H 7.120553 9.733279 9.916327 5.859318 7.478869 40 H 4.917191 7.348830 8.096240 3.682685 5.626540 41 H 6.584171 4.512205 2.586958 2.259946 3.711543 42 H 8.830669 4.506544 2.587023 5.986985 6.021184 43 H 7.284423 2.556014 4.507962 5.759130 5.368640 44 H 4.099325 2.295439 6.129113 3.358712 2.079730 45 H 3.528807 3.834572 6.740008 2.710518 2.046095 46 H 4.207870 4.674330 5.550694 2.576368 5.129757 47 H 3.481495 4.403171 6.597188 3.915376 5.940054 48 H 4.618389 3.532667 4.883514 3.300195 5.219039 6 7 8 9 10 6 N 0.000000 7 N 2.259546 0.000000 8 N 4.464739 6.428696 0.000000 9 N 9.207858 11.315716 7.629612 0.000000 10 C 1.319421 1.359553 5.750875 10.006919 0.000000 11 C 2.202125 1.319630 5.653503 11.360909 2.087869 12 C 2.432790 3.601823 3.346489 10.005979 3.472367 13 C 3.282607 4.360227 2.972080 10.022143 4.254810 14 C 4.611714 5.855509 2.478423 10.051273 5.708334 15 C 5.705193 6.848984 3.166071 10.353147 6.717507 16 C 4.736523 6.420748 1.301190 8.886265 5.995695 17 C 6.081313 8.065420 2.308011 7.753431 7.398680 18 C 5.284348 7.388144 1.381191 6.860736 6.590698 19 C 8.279988 10.440717 6.489050 1.157718 9.161440 20 C 5.670770 7.897860 2.466488 5.386491 6.901285 21 C 6.584425 8.831883 3.731371 4.830818 7.779290 22 C 7.306459 9.560804 4.876777 3.507954 8.398309 23 C 7.221398 9.439987 5.083075 2.596146 8.218974 24 C 6.397198 8.570164 4.250934 3.509536 7.389465 25 C 5.566338 7.756685 2.869546 4.833133 6.686177 26 C 3.978693 4.260555 4.437490 11.381277 4.575086 27 C 4.322965 4.305409 5.222547 11.599592 4.647596 28 C 5.389976 4.840284 6.571121 12.929720 5.466869 29 C 6.083131 5.309327 7.227445 13.990063 6.150539 30 C 5.843938 5.269027 6.685742 13.817514 6.095164 31 C 4.859060 4.763410 5.349153 12.575050 5.355984 32 H 2.099207 2.151594 6.380503 9.735765 1.080589 33 H 3.230347 2.149851 6.130063 12.292488 3.149120 34 H 3.184557 4.939172 1.996274 8.188132 4.300806 35 H 5.108036 6.107518 3.321355 10.945045 6.144380 36 H 6.957184 8.965021 3.350488 7.704948 8.263702 37 H 6.952000 9.151337 4.067907 5.637022 8.172805 38 H 8.139106 10.377278 5.836358 3.485730 9.203168 39 H 6.652434 8.716702 4.893919 3.488755 7.522398 40 H 5.147082 7.228120 2.520400 5.649500 6.236977 41 H 4.117555 4.374751 4.992358 10.825815 4.447753 42 H 7.020249 6.016829 8.302766 15.001198 6.959657 43 H 6.640613 5.952183 7.431857 14.707605 6.870617 44 H 3.261988 3.974658 4.036376 10.907668 4.128460 45 H 2.514259 4.194643 2.729316 9.137508 3.750341 46 H 5.575805 6.859388 2.970255 9.616330 6.573416 47 H 6.619094 7.851086 3.465929 10.531741 7.694370 48 H 6.029989 6.829796 4.170992 11.311840 6.892305 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756164 2.548380 1.560127 0.000000 15 C 5.825257 3.914306 2.550549 1.534563 0.000000 16 C 5.433250 2.956435 2.519243 1.506546 2.483374 17 C 7.214418 4.761942 4.812039 3.914130 4.678589 18 C 6.674025 4.354084 4.270808 3.670318 4.345702 19 C 10.400568 8.933222 8.942127 8.924761 9.257233 20 C 7.397394 5.332096 5.290030 4.937462 5.477192 21 C 8.384865 6.363202 6.525724 6.143759 6.767193 22 C 9.270108 7.443615 7.596279 7.343447 7.881403 23 C 9.271475 7.635770 7.632749 7.538678 7.920440 24 C 8.389305 6.804528 6.612830 6.601526 6.860718 25 C 7.406493 5.607325 5.355551 5.238501 5.549995 26 C 3.204739 2.505952 1.524019 2.531183 3.008094 27 C 3.581215 3.566359 2.536462 3.624469 3.678047 28 C 4.212668 4.696454 3.806791 4.770071 4.688068 29 C 4.522291 5.052054 4.347543 5.121791 5.142006 30 C 4.224765 4.366849 3.843048 4.414745 4.684281 31 C 3.570049 3.090484 2.553976 3.112020 3.646439 32 H 3.131144 4.457895 5.180795 6.613881 7.562439 33 H 1.081540 2.859103 3.531494 4.813189 5.838038 34 H 4.318468 2.635020 1.931291 2.521929 3.087138 35 H 4.885357 2.765288 2.165577 1.093144 2.160361 36 H 8.138140 5.719051 5.870112 4.950117 5.679551 37 H 8.620017 6.508169 6.806748 6.303659 7.044464 38 H 10.108532 8.302715 8.556013 8.275088 8.863058 39 H 8.644190 7.270437 6.963247 7.082453 7.203541 40 H 6.853687 5.127686 4.644117 4.613842 4.771873 41 H 3.884461 3.816380 2.738218 3.875900 3.821549 42 H 5.345800 6.096888 5.430438 6.173878 6.111706 43 H 4.883284 5.043551 4.687997 5.084981 5.401480 44 H 2.742171 1.091383 2.188266 2.814223 4.237459 45 H 3.313247 1.091540 2.178847 2.763494 4.186619 46 H 5.991908 4.195684 2.767949 2.164035 1.091870 47 H 6.786328 4.711889 3.502370 2.170383 1.092122 48 H 5.787560 4.240171 2.810769 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224380 1.366936 0.000000 19 C 7.737788 6.609426 5.703026 0.000000 20 C 3.595593 2.535448 1.474348 4.228775 0.000000 21 C 4.715888 3.025214 2.502091 3.721552 1.400788 22 C 5.972966 4.402927 3.774321 2.455155 2.420961 23 C 6.315764 5.196208 4.264611 1.438428 2.790347 24 C 5.539451 4.938560 3.764851 2.455697 2.420779 25 C 4.155195 3.758065 2.486971 3.723077 1.400147 26 C 3.861143 6.236672 5.761368 10.327936 6.781747 27 C 4.888406 7.255696 6.591155 10.609827 7.425896 28 C 6.138534 8.540373 7.941079 11.958255 8.807412 29 C 6.574912 8.973682 8.563268 12.979130 9.578875 30 C 5.853504 8.176266 7.947066 12.757369 9.094502 31 C 4.505098 6.810723 6.585064 11.495762 7.753089 32 H 6.788907 8.019705 7.120533 8.983564 7.223193 33 H 5.690455 7.598413 7.197683 11.301098 8.072328 34 H 2.504668 4.260959 3.244854 7.134559 3.842394 35 H 2.120531 4.257474 4.328010 9.804905 5.703338 36 H 3.489345 1.079789 2.209214 6.600758 2.935600 37 H 4.817780 2.736332 2.724473 4.588995 2.160332 38 H 6.862285 5.070000 4.650051 2.672327 3.405781 39 H 6.185081 5.878834 4.636387 2.673430 3.405573 40 H 3.774803 4.025578 2.684690 4.598869 2.150006 41 H 4.927424 7.185810 6.345000 9.879714 6.994621 42 H 7.640290 10.040513 9.641585 14.004916 10.652586 43 H 6.486258 8.714644 8.629114 13.629449 9.850483 44 H 3.346439 5.072511 4.942847 9.818309 6.063586 45 H 2.568036 3.920054 3.501859 8.053110 4.426074 46 H 2.756485 4.792985 4.176450 8.557104 5.071365 47 H 2.695909 4.495598 4.397009 9.427531 5.582253 48 H 3.437558 5.712140 5.400458 10.232143 6.522783 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790595 2.428019 1.398834 0.000000 25 C 2.416584 2.791424 2.407780 1.387011 0.000000 26 C 8.040612 9.090350 9.055532 7.963867 6.748026 27 C 8.745364 9.665163 9.434388 8.229463 7.135699 28 C 10.127205 11.051281 10.803421 9.580474 8.506790 29 C 10.857396 11.880501 11.761682 10.597309 9.443617 30 C 10.304797 11.424973 11.467217 10.398960 9.160083 31 C 8.941126 10.082188 10.179497 9.159775 7.891910 32 H 8.018044 8.471230 8.183332 7.399889 6.885639 33 H 9.083707 10.056163 10.119640 9.224302 8.159608 34 H 5.164857 6.049762 5.881153 4.765470 3.585620 35 H 6.797228 8.069101 8.395336 7.546515 6.170302 36 H 2.925428 4.245403 5.260427 5.277670 4.281504 37 H 1.084764 2.136123 3.387188 3.875131 3.403064 38 H 2.149868 1.084044 2.155844 3.408237 3.875418 39 H 3.874705 3.408422 2.154938 1.084139 2.150737 40 H 3.396816 3.875196 3.392715 2.145909 1.083809 41 H 8.335525 9.140709 8.776158 7.516150 6.523541 42 H 11.936890 12.950504 12.805811 11.622205 10.488566 43 H 11.010268 12.182471 12.310685 11.291818 10.021000 44 H 7.008305 8.169266 8.490708 7.734620 6.500019 45 H 5.359724 6.452226 6.740537 6.028959 4.845940 46 H 6.428529 7.414023 7.283324 6.127291 4.895813 47 H 6.782569 7.935623 8.076579 7.109935 5.797808 48 H 7.827472 8.928361 8.918352 7.807302 6.525285 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403753 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544924 5.476051 6.264531 7.038977 7.092980 33 H 3.034786 3.512275 3.880232 3.869220 3.431284 34 H 3.200382 3.616128 5.002243 5.883806 5.639677 35 H 2.741191 4.020846 4.968500 5.019570 4.063751 36 H 7.287565 8.329522 9.607624 10.007320 9.163332 37 H 8.326052 9.169352 10.532834 11.146621 10.470380 38 H 10.063518 10.683221 12.069390 12.867029 12.364889 39 H 8.202742 8.286549 9.590012 10.701511 10.643173 40 H 5.939854 6.211962 7.563745 8.552758 8.362317 41 H 2.150336 1.082305 2.147361 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381456 2.166819 1.083626 44 H 2.741298 3.983137 4.909238 4.960302 4.027792 45 H 3.456951 4.471120 5.687878 6.111811 5.415215 46 H 3.349239 3.698014 4.806153 5.522558 5.295045 47 H 4.008996 4.733387 5.660675 5.994468 5.439584 48 H 2.668679 3.179054 3.942087 4.286195 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393500 0.000000 33 H 2.978159 4.163944 0.000000 34 H 4.435484 4.928669 4.897669 0.000000 35 H 2.794231 7.125439 4.732066 3.525404 0.000000 36 H 7.802111 8.839746 8.524991 5.300980 5.200435 37 H 9.088604 8.481536 9.249669 5.693010 6.803275 38 H 11.008756 9.237409 10.896690 7.073139 8.938337 39 H 9.476110 7.437838 9.508886 5.044979 8.090190 40 H 7.150088 6.496340 7.571800 2.796210 5.628851 41 H 3.371671 5.128927 4.093384 3.183358 4.515384 42 H 3.388311 7.799598 4.631035 6.936518 6.026700 43 H 2.134222 7.888173 3.953964 6.557564 4.531526 44 H 2.794354 5.163904 2.704165 3.625329 2.586074 45 H 4.097227 4.597401 3.802841 2.518782 3.093417 46 H 4.291455 7.307732 6.166811 2.638673 3.062679 47 H 4.444625 8.538644 6.761852 3.911780 2.516207 48 H 3.115899 7.775884 5.644766 3.736512 2.484341 36 37 38 39 40 36 H 0.000000 37 H 2.307217 0.000000 38 H 4.710556 2.465338 0.000000 39 H 6.291942 4.959202 4.300410 0.000000 40 H 4.750625 4.297057 4.959208 2.480374 0.000000 41 H 8.262558 8.872342 10.181781 7.468446 5.552319 42 H 11.069554 12.229733 13.941274 11.687643 9.578455 43 H 9.649578 11.089880 13.088988 11.590493 9.267765 44 H 5.959258 7.005610 8.971289 8.264121 6.072886 45 H 4.826561 5.466874 7.273180 6.602318 4.538199 46 H 5.805972 6.864306 8.441823 6.355291 4.009922 47 H 5.389091 6.971837 8.869946 7.526278 5.130734 48 H 6.710930 8.106944 9.920507 8.073236 5.681834 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476711 5.957377 4.500021 0.000000 45 H 4.551782 7.167044 6.063528 1.778650 0.000000 46 H 3.526536 6.486287 6.131774 4.755631 4.373534 47 H 4.898591 6.915773 6.024330 4.920834 4.846710 48 H 3.518243 5.189465 4.628731 4.444698 4.750110 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722630 0.0650264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459429096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000018 0.000037 -0.000041 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1358 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000072 -0.000003733 -0.000002139 2 9 -0.000000887 -0.000001485 -0.000000473 3 9 0.000001852 0.000003659 0.000001080 4 8 0.000000867 0.000001207 -0.000000374 5 7 -0.000001640 0.000001459 0.000000818 6 7 -0.000002540 0.000000965 0.000002353 7 7 -0.000003366 0.000002643 0.000001573 8 7 -0.000000144 -0.000001092 -0.000000387 9 7 0.000001162 0.000001466 0.000000352 10 6 -0.000004304 0.000003018 0.000002254 11 6 -0.000002846 0.000002037 0.000002293 12 6 -0.000002279 -0.000001054 0.000000159 13 6 -0.000000383 0.000000702 -0.000000312 14 6 0.000000432 -0.000001565 -0.000000987 15 6 0.000002606 -0.000000917 -0.000001128 16 6 0.000000809 -0.000001506 -0.000001473 17 6 0.000000453 -0.000003303 -0.000001979 18 6 0.000000550 -0.000002414 -0.000000130 19 6 0.000001308 0.000000258 -0.000000050 20 6 0.000000859 -0.000001381 -0.000000958 21 6 0.000000057 -0.000002031 -0.000001463 22 6 0.000000533 -0.000001533 -0.000000718 23 6 0.000000567 0.000000370 -0.000000297 24 6 0.000001632 0.000000648 0.000000390 25 6 0.000000618 0.000000446 -0.000000117 26 6 -0.000000068 0.000000257 0.000000470 27 6 0.000000895 0.000002025 0.000000643 28 6 0.000000544 0.000002620 0.000001490 29 6 0.000000541 0.000001514 0.000000434 30 6 -0.000000259 0.000000322 0.000000247 31 6 -0.000000524 -0.000000092 0.000000458 32 1 -0.000003511 0.000003577 0.000002700 33 1 -0.000002858 0.000001025 0.000001634 34 1 0.000000860 0.000000591 0.000000466 35 1 0.000000176 -0.000002118 -0.000000944 36 1 -0.000000105 -0.000004092 -0.000002044 37 1 -0.000000652 -0.000003033 -0.000001238 38 1 -0.000000235 -0.000001876 -0.000000837 39 1 0.000001979 0.000001879 0.000000318 40 1 0.000001775 0.000000680 -0.000000262 41 1 0.000001336 0.000002558 0.000000824 42 1 0.000000471 0.000002089 0.000000866 43 1 -0.000000660 -0.000000410 0.000000026 44 1 -0.000002277 -0.000000904 0.000000144 45 1 -0.000001464 -0.000000646 0.000000221 46 1 0.000002817 -0.000000225 -0.000001047 47 1 0.000002775 -0.000002001 -0.000001889 48 1 0.000002601 -0.000000605 -0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004304 RMS 0.000001613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001089 RMS 0.000000226 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 89 96 103 105 108 110 112 114 174 179 DE= 1.13D-10 DEPred=-6.76D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00227 0.00335 0.00433 0.00462 Eigenvalues --- 0.00678 0.00921 0.00981 0.01415 0.01600 Eigenvalues --- 0.01710 0.01815 0.01893 0.02036 0.02106 Eigenvalues --- 0.02150 0.02153 0.02180 0.02190 0.02203 Eigenvalues --- 0.02209 0.02219 0.02232 0.02237 0.02251 Eigenvalues --- 0.02268 0.02287 0.02302 0.02357 0.02405 Eigenvalues --- 0.02515 0.02755 0.03567 0.04226 0.04507 Eigenvalues --- 0.04670 0.05027 0.05154 0.05366 0.05565 Eigenvalues --- 0.05671 0.05815 0.06571 0.06950 0.07177 Eigenvalues --- 0.07353 0.08602 0.08857 0.09590 0.12337 Eigenvalues --- 0.14929 0.15348 0.15680 0.15721 0.15907 Eigenvalues --- 0.15943 0.15968 0.15993 0.15996 0.16004 Eigenvalues --- 0.16013 0.16026 0.16177 0.17059 0.17545 Eigenvalues --- 0.18758 0.19726 0.20672 0.21992 0.22079 Eigenvalues --- 0.22783 0.22841 0.23063 0.23903 0.24167 Eigenvalues --- 0.24414 0.24549 0.24670 0.24893 0.24970 Eigenvalues --- 0.25177 0.25592 0.25972 0.26541 0.27348 Eigenvalues --- 0.28202 0.29269 0.29974 0.30501 0.31817 Eigenvalues --- 0.33160 0.33975 0.34226 0.34494 0.34610 Eigenvalues --- 0.34623 0.34913 0.35070 0.35196 0.35430 Eigenvalues --- 0.35488 0.35501 0.35561 0.35573 0.35676 Eigenvalues --- 0.35708 0.35949 0.36261 0.36803 0.37079 Eigenvalues --- 0.37804 0.39596 0.40240 0.42546 0.42802 Eigenvalues --- 0.43562 0.43943 0.45292 0.45840 0.46192 Eigenvalues --- 0.46381 0.46983 0.47166 0.47474 0.48008 Eigenvalues --- 0.48706 0.49091 0.50229 0.51727 0.53120 Eigenvalues --- 0.53397 0.54146 0.55721 0.56936 0.60779 Eigenvalues --- 0.65020 0.69743 1.29172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.22185209D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43888 0.56112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65390 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04051 R31 2.78611 0.00000 0.00000 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-0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 0.00000 -0.00000 0.00000 3.13820 D100 0.00401 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.668829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962860 7.941705 6.658606 2 9 0 -2.021705 10.798206 2.891770 3 9 0 2.340171 9.548765 -0.065732 4 8 0 1.107784 8.410823 4.429567 5 7 0 1.137109 11.162268 5.060786 6 7 0 2.176228 10.890444 5.875303 7 7 0 2.718740 12.534294 4.423066 8 7 0 -0.480993 7.355506 6.489419 9 7 0 3.709319 4.232288 12.048001 10 6 0 3.097558 11.737441 5.457429 11 6 0 1.479973 12.138120 4.199626 12 6 0 -0.086328 10.389873 5.134534 13 6 0 -0.045581 9.171313 4.177169 14 6 0 -1.328648 8.303230 4.362004 15 6 0 -1.298305 7.074206 3.443602 16 6 0 -1.460451 7.856830 5.794846 17 6 0 -2.194781 7.253689 8.031974 18 6 0 -0.875196 7.013580 7.768239 19 6 0 2.936687 4.705238 11.327121 20 6 0 0.108126 6.427771 8.697544 21 6 0 -0.141846 6.379999 10.075019 22 6 0 0.780157 5.813333 10.940733 23 6 0 1.975527 5.291954 10.432127 24 6 0 2.241552 5.342661 9.059759 25 6 0 1.310139 5.908400 8.201733 26 6 0 0.055297 9.666601 2.739412 27 6 0 1.169655 9.361776 1.958936 28 6 0 1.256993 9.855265 0.666165 29 6 0 0.273918 10.652378 0.102186 30 6 0 -0.842611 10.962886 0.872019 31 6 0 -0.929584 10.468170 2.162352 32 1 0 4.074004 11.786727 5.917642 33 1 0 0.802427 12.521186 3.448681 34 1 0 0.991278 7.991015 5.300426 35 1 0 -2.195758 8.921212 4.114650 36 1 0 -2.751472 7.047883 8.934017 37 1 0 -1.055088 6.803986 10.478675 38 1 0 0.586007 5.779386 12.006709 39 1 0 3.170498 4.938053 8.674130 40 1 0 1.505518 5.945656 7.136331 41 1 0 1.963384 8.748362 2.365262 42 1 0 0.385683 11.017521 -0.911561 43 1 0 -1.644748 11.582263 0.488363 44 1 0 -0.932485 11.037364 4.898120 45 1 0 -0.174737 10.048386 6.167505 46 1 0 -0.407969 6.477762 3.652734 47 1 0 -2.183998 6.456650 3.607630 48 1 0 -1.277949 7.380581 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820210 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664637 4.225886 4.798063 0.000000 5 N 5.452963 3.849062 5.507445 2.823074 0.000000 6 N 5.976525 5.150982 6.092855 3.062718 1.347996 7 N 7.640033 5.275480 5.404258 4.426989 2.188767 8 N 2.555762 5.212394 7.465880 2.807294 4.376150 9 N 9.344695 12.640905 13.299701 9.070208 10.171630 10 C 7.251145 5.802725 5.989094 4.010248 2.081228 11 C 6.587507 3.970844 5.063396 3.752884 1.345897 12 C 4.073176 2.990386 5.799838 2.416510 1.448734 13 C 4.022435 2.864279 4.882263 1.404386 2.478595 14 C 2.841783 2.977720 5.883573 2.439743 3.839578 15 C 3.722842 3.833536 5.628266 2.923686 5.025812 16 C 1.735085 4.170677 7.187054 2.960866 4.267562 17 C 1.717396 6.246218 9.560649 5.022273 5.933501 18 C 2.539891 6.278361 8.839505 4.126891 5.347082 19 C 8.189896 11.526710 12.394058 8.040677 9.175983 20 C 3.984999 7.572574 9.566485 4.811178 6.058075 21 C 4.697757 8.640225 10.910377 6.128373 7.046159 22 C 6.072624 9.873459 11.727292 7.017804 7.956902 23 C 6.756354 10.156459 11.333952 6.819901 8.000927 24 C 6.293368 9.272670 10.048663 5.669014 7.146986 25 C 4.977358 7.950288 9.091986 4.531258 6.123611 26 C 5.238761 2.370164 3.619858 2.354003 2.965825 27 C 6.417257 3.621917 2.346136 2.648048 3.586685 28 C 7.574842 4.073367 1.342717 4.033841 4.586429 29 C 7.798149 3.615651 2.348522 4.944302 5.058933 30 C 6.863496 2.344520 3.606829 4.793038 4.637328 31 C 5.543783 1.354142 4.062138 3.677473 3.626833 32 H 8.052992 6.876826 6.619322 4.733873 3.122419 33 H 6.741859 3.354777 4.852942 4.236799 2.134843 34 H 4.181183 4.770745 5.748196 0.973760 3.183636 35 H 2.831889 2.246961 6.200328 3.357538 4.126198 36 H 2.453793 7.148862 10.638361 6.086176 6.859384 37 H 4.418928 8.628398 11.412542 6.622057 7.290669 38 H 6.772908 10.727107 12.768287 8.038022 8.804827 39 H 7.120558 9.733244 9.916315 5.859287 7.478755 40 H 4.917198 7.348798 8.096218 3.682637 5.626425 41 H 6.584176 4.512205 2.586957 2.259942 3.711539 42 H 8.830674 4.506544 2.587024 5.986982 6.021173 43 H 7.284435 2.556014 4.507962 5.759128 5.368630 44 H 4.099371 2.295438 6.129113 3.358713 2.079731 45 H 3.528869 3.834574 6.740002 2.710517 2.046094 46 H 4.207834 4.674339 5.550705 2.576374 5.129764 47 H 3.481447 4.403170 6.597187 3.915380 5.940056 48 H 4.618363 3.532673 4.883509 3.300186 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464723 6.428682 0.000000 9 N 9.207802 11.315661 7.629616 0.000000 10 C 1.319421 1.359553 5.750860 10.006859 0.000000 11 C 2.202126 1.319630 5.653489 11.360861 2.087868 12 C 2.432790 3.601823 3.346470 10.005939 3.472366 13 C 3.282606 4.360226 2.972077 10.022137 4.254808 14 C 4.611714 5.855509 2.478427 10.051281 5.708333 15 C 5.705193 6.848983 3.166091 10.353188 6.717505 16 C 4.736530 6.420755 1.301190 8.886269 5.995702 17 C 6.081360 8.065463 2.308010 7.753434 7.398727 18 C 5.284361 7.388156 1.381191 6.860738 6.590712 19 C 8.279939 10.440670 6.489053 1.157718 9.161389 20 C 5.670762 7.897853 2.466489 5.386493 6.901278 21 C 6.584467 8.831924 3.731375 4.830818 7.779336 22 C 7.306480 9.560827 4.876781 3.507953 8.398335 23 C 7.221359 9.439951 5.083078 2.596146 8.218934 24 C 6.397103 8.570077 4.250934 3.509538 7.389367 25 C 5.566251 7.756607 2.869545 4.833136 6.686089 26 C 3.978687 4.260550 4.437490 11.381277 4.575079 27 C 4.322955 4.305400 5.222551 11.599603 4.647585 28 C 5.389964 4.840269 6.571125 12.929732 5.466853 29 C 6.083119 5.309309 7.227448 13.990069 6.150522 30 C 5.843927 5.269011 6.685742 13.817510 6.095149 31 C 4.859052 4.763399 5.349151 12.575043 5.355974 32 H 2.099207 2.151594 6.380489 9.735699 1.080589 33 H 3.230347 2.149850 6.130050 12.292444 3.149119 34 H 3.184537 4.939157 1.996286 8.188134 4.300787 35 H 5.108036 6.107518 3.321353 10.945045 6.144379 36 H 6.957243 8.965077 3.350487 7.704953 8.263763 37 H 6.952091 9.151426 4.067913 5.637020 8.172904 38 H 8.139156 10.377330 5.836362 3.485727 9.203227 39 H 6.652290 8.716565 4.893918 3.488759 7.522245 40 H 5.146938 7.227992 2.520397 5.649502 6.236833 41 H 4.117548 4.374745 4.992364 10.825832 4.447745 42 H 7.020236 6.016809 8.302770 15.001206 6.959639 43 H 6.640602 5.952166 7.431856 14.707597 6.870602 44 H 3.261988 3.974660 4.036354 10.907621 4.128459 45 H 2.514255 4.194641 2.729290 9.137457 3.750337 46 H 5.575809 6.859395 2.970278 9.616378 6.573421 47 H 6.619096 7.851085 3.465960 10.531801 7.694371 48 H 6.029980 6.829786 4.171007 11.311878 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956440 2.519246 1.506547 2.483373 17 C 7.214456 4.761973 4.812054 3.914129 4.678572 18 C 6.674034 4.354087 4.270814 3.670321 4.345709 19 C 10.400525 8.933187 8.942122 8.924768 9.257270 20 C 7.397386 5.332083 5.290031 4.937467 5.477210 21 C 8.384897 6.363220 6.525744 6.143766 6.767202 22 C 9.270124 7.443619 7.596293 7.343455 7.881420 23 C 9.271442 7.635740 7.632745 7.538684 7.920473 24 C 8.389229 6.804467 6.612808 6.601531 6.860762 25 C 7.406424 5.607266 5.355529 5.238505 5.550036 26 C 3.204736 2.505950 1.524018 2.531183 3.008094 27 C 3.581211 3.566356 2.536461 3.624468 3.678048 28 C 4.212659 4.696450 3.806789 4.770071 4.688070 29 C 4.522279 5.052050 4.347542 5.121792 5.142009 30 C 4.224753 4.366845 3.843047 4.414747 4.684285 31 C 3.570040 3.090481 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180792 6.613880 7.562436 33 H 1.081539 2.859105 3.531496 4.813190 5.838039 34 H 4.318456 2.635009 1.931291 2.521939 3.087156 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138188 5.719088 5.870128 4.950114 5.679529 37 H 8.620091 6.508220 6.806784 6.303668 7.044461 38 H 10.108572 8.302736 8.556037 8.275096 8.863069 39 H 8.644075 7.270351 6.963211 7.082456 7.203595 40 H 6.853576 5.127595 4.644072 4.613843 4.771928 41 H 3.884460 3.816378 2.738217 3.875899 3.821548 42 H 5.345787 6.096884 5.430437 6.173879 6.111709 43 H 4.883271 5.043548 4.687997 5.084985 5.401485 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991917 4.195688 2.767955 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609429 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228776 0.000000 21 C 4.715891 3.025212 2.502091 3.721552 1.400788 22 C 5.972969 4.402927 3.774322 2.455156 2.420962 23 C 6.315767 5.196211 4.264612 1.438429 2.790349 24 C 5.539452 4.938565 3.764852 2.455697 2.420779 25 C 4.155196 3.758069 2.486972 3.723078 1.400146 26 C 3.861144 6.236682 5.761374 10.327936 6.781750 27 C 4.888407 7.255704 6.591164 10.609837 7.425905 28 C 6.138535 8.540380 7.941087 11.958266 8.807421 29 C 6.574914 8.973689 8.563275 12.979136 9.578881 30 C 5.853506 8.176274 7.947070 12.757366 9.094504 31 C 4.505100 6.810732 6.585068 11.495756 7.753089 32 H 6.788914 8.019756 7.120549 8.983509 7.223188 33 H 5.690459 7.598444 7.197689 11.301059 8.072318 34 H 2.504682 4.260982 3.244873 7.134563 3.842407 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600764 2.935602 37 H 4.817785 2.736326 2.724473 4.588994 2.160331 38 H 6.862289 5.069997 4.650051 2.672326 3.405782 39 H 6.185081 5.878840 4.636388 2.673430 3.405574 40 H 3.774803 4.025586 2.684692 4.598870 2.150006 41 H 4.927425 7.185819 6.345011 9.879731 6.994634 42 H 7.640292 10.040519 9.641591 14.004922 10.652592 43 H 6.486261 8.714652 8.629118 13.629442 9.850483 44 H 3.346440 5.072537 4.942844 9.818266 6.063566 45 H 2.568045 3.920096 3.501862 8.053063 4.426055 46 H 2.756481 4.792963 4.176456 8.557148 5.071386 47 H 2.695911 4.495576 4.397022 9.427586 5.582283 48 H 3.437557 5.712126 5.400464 10.232176 6.522798 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040631 9.090366 9.055533 7.963853 6.748010 27 C 8.745389 9.665187 9.434397 8.229455 7.135689 28 C 10.127229 11.051305 10.803431 9.580469 8.506783 29 C 10.857416 11.880519 11.761688 10.597301 9.443608 30 C 10.304811 11.424984 11.467216 10.398946 9.160069 31 C 8.941139 10.082197 10.179492 9.159758 7.891893 32 H 8.018097 8.471263 8.183291 7.399781 6.885546 33 H 9.083732 10.056174 10.119609 9.224235 8.159548 34 H 5.164889 6.049787 5.881159 4.765453 3.585601 35 H 6.797229 8.069101 8.395335 7.546513 6.170299 36 H 2.925423 4.245401 5.260432 5.277678 4.281512 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335555 9.140739 8.776173 7.516147 6.523534 42 H 11.936910 12.950523 12.805818 11.622198 10.488558 43 H 11.010279 12.182478 12.310680 11.291802 10.020986 44 H 7.008312 8.169260 8.490672 7.734558 6.499961 45 H 5.359740 6.452225 6.740496 6.028883 4.845866 46 H 6.428540 7.414043 7.283362 6.127343 4.895861 47 H 6.782579 7.935645 8.076628 7.110005 5.797874 48 H 7.827481 8.928377 8.918381 7.807340 6.525318 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476037 6.264512 7.038958 7.092963 33 H 3.034786 3.512274 3.880227 3.869211 3.431273 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020846 4.968500 5.019571 4.063753 36 H 7.287576 8.329531 9.607631 10.007328 9.163341 37 H 8.326085 9.169390 10.532871 11.146653 10.470407 38 H 10.063542 10.683253 12.069422 12.867055 12.364907 39 H 8.202714 8.286528 9.589994 10.701491 10.643148 40 H 5.939820 6.211932 7.563720 8.552734 8.362291 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027792 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349248 3.698025 4.806165 5.522570 5.295057 47 H 4.008993 4.733385 5.660674 5.994466 5.439582 48 H 2.668674 3.179047 3.942083 4.286196 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978151 4.163943 0.000000 34 H 4.435484 4.928649 4.897660 0.000000 35 H 2.794233 7.125438 4.732065 3.525412 0.000000 36 H 7.802120 8.839812 8.525031 5.301005 5.200431 37 H 9.088631 8.481645 9.249732 5.693057 6.803278 38 H 11.008772 9.237478 10.896722 7.073173 8.938338 39 H 9.476081 7.437666 9.508785 5.044944 8.090187 40 H 7.150057 6.496186 7.571704 2.796155 5.628848 41 H 3.371672 5.128916 4.093387 3.183355 4.515384 42 H 3.388311 7.799577 4.631025 6.936517 6.026702 43 H 2.134222 7.888156 3.953951 6.557565 4.531530 44 H 2.794354 5.163903 2.704167 3.625321 2.586074 45 H 4.097226 4.597397 3.802840 2.518768 3.093423 46 H 4.291465 7.307736 6.166821 2.638696 3.062679 47 H 4.444623 8.538645 6.761849 3.911804 2.516203 48 H 3.115901 7.775871 5.644761 3.736520 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307200 0.000000 38 H 4.710551 2.465337 0.000000 39 H 6.291952 4.959200 4.300409 0.000000 40 H 4.750637 4.297057 4.959207 2.480373 0.000000 41 H 8.262568 8.872385 10.181821 7.468427 5.552287 42 H 11.069560 12.229765 13.941301 11.687626 9.578434 43 H 9.649586 11.089904 13.089001 11.590467 9.267740 44 H 5.959290 7.005648 8.971298 8.264037 6.072803 45 H 4.826611 5.466931 7.273197 6.602217 4.538092 46 H 5.805945 6.864302 8.441837 6.355356 4.009989 47 H 5.389061 6.971824 8.869957 7.526366 5.130825 48 H 6.710912 8.106943 9.920518 8.073284 5.681879 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486300 6.131786 4.755636 4.373537 47 H 4.898591 6.915771 6.024329 4.920832 4.846717 48 H 3.518234 5.189466 4.628738 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458535482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000013 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3268. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3477 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3091. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000002 -0.000003734 -0.000001829 2 9 -0.000001031 -0.000001511 -0.000000389 3 9 0.000001636 0.000003748 0.000001230 4 8 0.000000622 0.000001054 0.000000274 5 7 -0.000002383 0.000001015 0.000001143 6 7 -0.000002479 0.000001587 0.000001739 7 7 -0.000003442 0.000002673 0.000002246 8 7 0.000000557 -0.000001159 -0.000000740 9 7 0.000001203 0.000001281 0.000000255 10 6 -0.000003388 0.000002851 0.000002361 11 6 -0.000003031 0.000001662 0.000001824 12 6 -0.000001867 -0.000000507 0.000000333 13 6 -0.000000178 0.000000200 0.000000026 14 6 0.000000748 -0.000001342 -0.000000872 15 6 0.000002443 -0.000001000 -0.000001221 16 6 0.000000562 -0.000001748 -0.000001150 17 6 0.000000185 -0.000003274 -0.000001658 18 6 0.000000407 -0.000002098 -0.000000817 19 6 0.000001071 0.000000667 -0.000000009 20 6 0.000000631 -0.000001283 -0.000000844 21 6 -0.000000016 -0.000001979 -0.000001080 22 6 0.000000185 -0.000001342 -0.000000647 23 6 0.000000841 0.000000099 -0.000000245 24 6 0.000001488 0.000000753 -0.000000075 25 6 0.000001173 0.000000184 -0.000000289 26 6 0.000000116 0.000000507 0.000000212 27 6 0.000000818 0.000001967 0.000000669 28 6 0.000000839 0.000002493 0.000000985 29 6 0.000000429 0.000001628 0.000000608 30 6 -0.000000266 0.000000295 0.000000227 31 6 -0.000000408 -0.000000221 0.000000110 32 1 -0.000003488 0.000003597 0.000002793 33 1 -0.000002998 0.000001099 0.000001521 34 1 0.000000635 0.000000728 0.000000150 35 1 0.000000239 -0.000002101 -0.000001041 36 1 -0.000000146 -0.000004166 -0.000001954 37 1 -0.000000640 -0.000002994 -0.000001207 38 1 -0.000000310 -0.000001843 -0.000000777 39 1 0.000002052 0.000001809 0.000000228 40 1 0.000001781 0.000000633 -0.000000263 41 1 0.000001251 0.000002616 0.000000836 42 1 0.000000508 0.000002091 0.000000829 43 1 -0.000000713 -0.000000392 0.000000044 44 1 -0.000002226 -0.000001074 0.000000196 45 1 -0.000001788 -0.000000719 0.000000236 46 1 0.000002876 -0.000000173 -0.000001018 47 1 0.000002903 -0.000001945 -0.000001858 48 1 0.000002599 -0.000000633 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004166 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000040 Search for a local minimum. Step number 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 96 105 108 110 112 180 DE= -3.59D-11 DEPred=-7.67D-11 R= 4.68D-01 Trust test= 4.68D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00175 0.00219 0.00340 0.00402 0.00452 Eigenvalues --- 0.00720 0.00910 0.00980 0.01396 0.01610 Eigenvalues --- 0.01709 0.01813 0.01893 0.02039 0.02106 Eigenvalues --- 0.02150 0.02153 0.02182 0.02189 0.02203 Eigenvalues --- 0.02210 0.02219 0.02233 0.02235 0.02253 Eigenvalues --- 0.02270 0.02288 0.02303 0.02336 0.02408 Eigenvalues --- 0.02515 0.02798 0.03561 0.04506 0.04668 Eigenvalues --- 0.04746 0.05157 0.05194 0.05412 0.05564 Eigenvalues --- 0.05671 0.05822 0.06542 0.06878 0.07177 Eigenvalues --- 0.07367 0.08578 0.08852 0.09569 0.12380 Eigenvalues --- 0.14956 0.15410 0.15674 0.15739 0.15905 Eigenvalues --- 0.15941 0.15959 0.15996 0.15997 0.16003 Eigenvalues --- 0.16014 0.16027 0.16170 0.17121 0.17546 Eigenvalues --- 0.18739 0.19778 0.20692 0.22003 0.22122 Eigenvalues --- 0.22796 0.22842 0.22965 0.23842 0.24298 Eigenvalues --- 0.24423 0.24535 0.24679 0.24891 0.24981 Eigenvalues --- 0.25195 0.25607 0.25950 0.26721 0.27699 Eigenvalues --- 0.28370 0.29176 0.29985 0.30488 0.31650 Eigenvalues --- 0.33142 0.34000 0.34029 0.34532 0.34611 Eigenvalues --- 0.34638 0.34930 0.35107 0.35200 0.35437 Eigenvalues --- 0.35492 0.35496 0.35549 0.35574 0.35643 Eigenvalues --- 0.35727 0.35943 0.36286 0.36853 0.36999 Eigenvalues --- 0.39038 0.39377 0.40145 0.42509 0.42914 Eigenvalues --- 0.43420 0.43798 0.45268 0.45838 0.46212 Eigenvalues --- 0.46420 0.46972 0.47164 0.47480 0.48007 Eigenvalues --- 0.48857 0.49143 0.49936 0.51607 0.53357 Eigenvalues --- 0.53389 0.54000 0.55571 0.56339 0.60760 Eigenvalues --- 0.64951 0.68789 1.29340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.06158074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74551101D-03 Skip linear search -- no minimum in search direction. 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 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20437 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12136 0.00000 0.00000 -0.00000 -0.00000 3.12136 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11141 -0.00000 0.00000 -0.00000 -0.00000 -3.11141 D5 1.21177 -0.00000 0.00000 -0.00000 -0.00000 1.21177 D6 -0.90988 -0.00000 0.00000 -0.00000 -0.00000 -0.90988 D7 -3.00710 -0.00000 0.00000 -0.00000 -0.00000 -3.00710 D8 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D10 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0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.392681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962860 7.941707 6.658606 2 9 0 -2.021703 10.798208 2.891773 3 9 0 2.340167 9.548763 -0.065736 4 8 0 1.107785 8.410821 4.429565 5 7 0 1.137112 11.162267 5.060785 6 7 0 2.176231 10.890443 5.875301 7 7 0 2.718742 12.534293 4.423064 8 7 0 -0.480993 7.355506 6.489420 9 7 0 3.709319 4.232289 12.048003 10 6 0 3.097560 11.737441 5.457427 11 6 0 1.479975 12.138119 4.199625 12 6 0 -0.086325 10.389872 5.134533 13 6 0 -0.045580 9.171313 4.177169 14 6 0 -1.328648 8.303230 4.362003 15 6 0 -1.298306 7.074205 3.443602 16 6 0 -1.460450 7.856831 5.794846 17 6 0 -2.194781 7.253692 8.031974 18 6 0 -0.875196 7.013581 7.768240 19 6 0 2.936686 4.705239 11.327122 20 6 0 0.108126 6.427771 8.697544 21 6 0 -0.141852 6.379990 10.075018 22 6 0 0.780152 5.813324 10.940733 23 6 0 1.975527 5.291955 10.432129 24 6 0 2.241556 5.342670 9.059761 25 6 0 1.310143 5.908409 8.201735 26 6 0 0.055296 9.666600 2.739412 27 6 0 1.169653 9.361775 1.958934 28 6 0 1.256990 9.855264 0.666163 29 6 0 0.273916 10.652378 0.102186 30 6 0 -0.842612 10.962888 0.872021 31 6 0 -0.929584 10.468171 2.162353 32 1 0 4.074007 11.786726 5.917640 33 1 0 0.802428 12.521186 3.448680 34 1 0 0.991279 7.991015 5.300425 35 1 0 -2.195757 8.921212 4.114650 36 1 0 -2.751472 7.047888 8.934018 37 1 0 -1.055097 6.803970 10.478673 38 1 0 0.585998 5.779371 12.006708 39 1 0 3.170505 4.938069 8.674134 40 1 0 1.505526 5.945671 7.136334 41 1 0 1.963381 8.748359 2.365259 42 1 0 0.385680 11.017522 -0.911561 43 1 0 -1.644749 11.582267 0.488365 44 1 0 -0.932482 11.037363 4.898121 45 1 0 -0.174732 10.048384 6.167505 46 1 0 -0.407972 6.477759 3.652737 47 1 0 -2.184000 6.456651 3.607629 48 1 0 -1.277947 7.380580 2.395335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820208 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664637 4.225886 4.798062 0.000000 5 N 5.452963 3.849060 5.507445 2.823075 0.000000 6 N 5.976526 5.150980 6.092856 3.062720 1.347996 7 N 7.640032 5.275478 5.404261 4.426991 2.188767 8 N 2.555762 5.212394 7.465881 2.807296 4.376150 9 N 9.344696 12.640904 13.299705 9.070210 10.171630 10 C 7.251145 5.802723 5.989097 4.010250 2.081228 11 C 6.587507 3.970842 5.063398 3.752885 1.345897 12 C 4.073175 2.990385 5.799839 2.416510 1.448734 13 C 4.022435 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883573 2.439743 3.839578 15 C 3.722842 3.833539 5.628266 2.923686 5.025812 16 C 1.735085 4.170676 7.187054 2.960866 4.267562 17 C 1.717396 6.246217 9.560649 5.022274 5.933501 18 C 2.539891 6.278361 8.839507 4.126893 5.347082 19 C 8.189897 11.526709 12.394062 8.040679 9.175983 20 C 3.985000 7.572573 9.566487 4.811180 6.058076 21 C 4.697757 8.640226 10.910382 6.128378 7.046166 22 C 6.072624 9.873460 11.727297 7.017809 7.956908 23 C 6.756354 10.156458 11.333955 6.819903 8.000927 24 C 6.293368 9.272667 10.048664 5.669013 7.146980 25 C 4.977359 7.950285 9.091985 4.531256 6.123604 26 C 5.238760 2.370164 3.619858 2.354003 2.965825 27 C 6.417256 3.621917 2.346136 2.648048 3.586685 28 C 7.574841 4.073366 1.342717 4.033841 4.586429 29 C 7.798147 3.615651 2.348522 4.944302 5.058933 30 C 6.863495 2.344520 3.606829 4.793038 4.637327 31 C 5.543782 1.354142 4.062138 3.677473 3.626832 32 H 8.052992 6.876824 6.619325 4.733875 3.122419 33 H 6.741857 3.354775 4.852943 4.236800 2.134843 34 H 4.181185 4.770745 5.748196 0.973760 3.183636 35 H 2.831888 2.246962 6.200326 3.357538 4.126198 36 H 2.453792 7.148859 10.638361 6.086177 6.859383 37 H 4.418927 8.628402 11.412548 6.622065 7.290682 38 H 6.772908 10.727109 12.768293 8.038028 8.804836 39 H 7.120559 9.733240 9.916314 5.859283 7.478745 40 H 4.917200 7.348793 8.096215 3.682630 5.626411 41 H 6.584176 4.512205 2.586957 2.259942 3.711541 42 H 8.830673 4.506544 2.587024 5.986981 6.021172 43 H 7.284433 2.556015 4.507962 5.759128 5.368628 44 H 4.099368 2.295437 6.129114 3.358713 2.079731 45 H 3.528870 3.834574 6.740002 2.710516 2.046093 46 H 4.207832 4.674343 5.550709 2.576375 5.129766 47 H 3.481447 4.403170 6.597185 3.915381 5.940056 48 H 4.618363 3.532678 4.883506 3.300182 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464724 6.428683 0.000000 9 N 9.207802 11.315662 7.629616 0.000000 10 C 1.319421 1.359553 5.750861 10.006860 0.000000 11 C 2.202126 1.319630 5.653490 11.360861 2.087868 12 C 2.432790 3.601824 3.346469 10.005938 3.472366 13 C 3.282606 4.360227 2.972077 10.022138 4.254810 14 C 4.611715 5.855510 2.478427 10.051282 5.708334 15 C 5.705194 6.848984 3.166091 10.353188 6.717507 16 C 4.736531 6.420755 1.301190 8.886270 5.995702 17 C 6.081360 8.065463 2.308009 7.753435 7.398728 18 C 5.284362 7.388157 1.381191 6.860738 6.590713 19 C 8.279939 10.440671 6.489054 1.157718 9.161390 20 C 5.670763 7.897855 2.466489 5.386493 6.901280 21 C 6.584475 8.831933 3.731376 4.830818 7.779345 22 C 7.306488 9.560835 4.876782 3.507953 8.398344 23 C 7.221359 9.439952 5.083079 2.596146 8.218936 24 C 6.397096 8.570071 4.250934 3.509539 7.389360 25 C 5.566243 7.756600 2.869544 4.833136 6.686082 26 C 3.978688 4.260551 4.437491 11.381278 4.575080 27 C 4.322957 4.305402 5.222552 11.599605 4.647587 28 C 5.389965 4.840271 6.571126 12.929735 5.466854 29 C 6.083119 5.309309 7.227448 13.990071 6.150523 30 C 5.843926 5.269010 6.685742 13.817511 6.095149 31 C 4.859051 4.763398 5.349151 12.575043 5.355973 32 H 2.099207 2.151594 6.380491 9.735701 1.080589 33 H 3.230347 2.149850 6.130050 12.292444 3.149119 34 H 3.184537 4.939157 1.996288 8.188136 4.300788 35 H 5.108037 6.107518 3.321353 10.945045 6.144380 36 H 6.957243 8.965076 3.350487 7.704954 8.263762 37 H 6.952105 9.151441 4.067915 5.637020 8.172919 38 H 8.139167 10.377342 5.836364 3.485727 9.203240 39 H 6.652278 8.716554 4.893917 3.488759 7.522232 40 H 5.146923 7.227978 2.520395 5.649502 6.236818 41 H 4.117550 4.374749 4.992365 10.825836 4.447749 42 H 7.020236 6.016809 8.302770 15.001209 6.959639 43 H 6.640601 5.952164 7.431856 14.707598 6.870600 44 H 3.261988 3.974660 4.036353 10.907619 4.128459 45 H 2.514254 4.194641 2.729289 9.137454 3.750336 46 H 5.575811 6.859399 2.970276 9.616377 6.573425 47 H 6.619098 7.851086 3.465961 10.531805 7.694373 48 H 6.029979 6.829786 4.171006 11.311877 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956439 2.519246 1.506546 2.483373 17 C 7.214455 4.761972 4.812054 3.914128 4.678572 18 C 6.674035 4.354086 4.270815 3.670322 4.345709 19 C 10.400526 8.933186 8.942123 8.924769 9.257270 20 C 7.397386 5.332082 5.290032 4.937467 5.477210 21 C 8.384904 6.363225 6.525748 6.143767 6.767200 22 C 9.270130 7.443623 7.596296 7.343456 7.881419 23 C 9.271442 7.635739 7.632746 7.538685 7.920473 24 C 8.389223 6.804461 6.612806 6.601530 6.860764 25 C 7.406417 5.607259 5.355526 5.238504 5.550037 26 C 3.204737 2.505950 1.524018 2.531182 3.008095 27 C 3.581213 3.566356 2.536460 3.624468 3.678048 28 C 4.212660 4.696450 3.806789 4.770071 4.688070 29 C 4.522280 5.052050 4.347542 5.121792 5.142010 30 C 4.224752 4.366845 3.843046 4.414747 4.684287 31 C 3.570039 3.090481 2.553974 3.112022 3.646445 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531496 4.813190 5.838040 34 H 4.318456 2.635008 1.931291 2.521939 3.087156 35 H 4.885358 2.765290 2.165576 1.093144 2.160361 36 H 8.138186 5.719086 5.870128 4.950114 5.679529 37 H 8.620103 6.508229 6.806790 6.303670 7.044459 38 H 10.108581 8.302742 8.556041 8.275098 8.863068 39 H 8.644064 7.270342 6.963207 7.082455 7.203597 40 H 6.853563 5.127584 4.644066 4.613842 4.771931 41 H 3.884463 3.816378 2.738217 3.875898 3.821547 42 H 5.345787 6.096884 5.430437 6.173879 6.111710 43 H 4.883269 5.043547 4.687996 5.084985 5.401488 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991921 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938566 3.764853 2.455698 2.420779 25 C 4.155195 3.758070 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761375 10.327937 6.781751 27 C 4.888407 7.255704 6.591165 10.609839 7.425906 28 C 6.138535 8.540379 7.941088 11.958269 8.807422 29 C 6.574914 8.973688 8.563276 12.979138 9.578882 30 C 5.853506 8.176273 7.947071 12.757367 9.094504 31 C 4.505099 6.810730 6.585068 11.495757 7.753089 32 H 6.788915 8.019757 7.120551 8.983510 7.223190 33 H 5.690459 7.598443 7.197689 11.301059 8.072319 34 H 2.504683 4.260984 3.244876 7.134565 3.842410 35 H 2.120529 4.257471 4.328009 9.804905 5.703337 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736323 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878841 4.636388 2.673430 3.405574 40 H 3.774803 4.025588 2.684692 4.598870 2.150006 41 H 4.927425 7.185820 6.345012 9.879734 6.994637 42 H 7.640292 10.040519 9.641592 14.004925 10.652594 43 H 6.486261 8.714650 8.629118 13.629443 9.850483 44 H 3.346438 5.072534 4.942842 9.818264 6.063564 45 H 2.568044 3.920095 3.501862 8.053060 4.426053 46 H 2.756480 4.792961 4.176454 8.557147 5.071384 47 H 2.695913 4.495577 4.397024 9.427590 5.582285 48 H 3.437557 5.712126 5.400463 10.232175 6.522797 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040634 9.090370 9.055535 7.963851 6.748008 27 C 8.745394 9.665191 9.434400 8.229455 7.135688 28 C 10.127233 11.051309 10.803434 9.580468 8.506782 29 C 10.857419 11.880522 11.761689 10.597300 9.443607 30 C 10.304814 11.424987 11.467217 10.398944 9.160067 31 C 8.941142 10.082199 10.179493 9.159756 7.891891 32 H 8.018108 8.471273 8.183293 7.399774 6.885539 33 H 9.083739 10.056180 10.119609 9.224229 8.159542 34 H 5.164894 6.049792 5.881161 4.765452 3.585599 35 H 6.797230 8.069102 8.395336 7.546512 6.170299 36 H 2.925421 4.245400 5.260433 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335561 9.140745 8.776176 7.516147 6.523534 42 H 11.936914 12.950527 12.805820 11.622198 10.488557 43 H 11.010281 12.182480 12.310680 11.291801 10.020984 44 H 7.008315 8.169262 8.490669 7.734552 6.499954 45 H 5.359744 6.452227 6.740494 6.028876 4.845858 46 H 6.428536 7.414040 7.283361 6.127343 4.895862 47 H 6.782578 7.935646 8.076631 7.110010 5.797880 48 H 7.827479 8.928375 8.918380 7.807340 6.525318 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544917 5.476040 6.264514 7.038959 7.092963 33 H 3.034786 3.512275 3.880228 3.869211 3.431271 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741190 4.020844 4.968499 5.019570 4.063753 36 H 7.287575 8.329531 9.607630 10.007326 9.163339 37 H 8.326091 9.169397 10.532877 11.146659 10.470412 38 H 10.063547 10.683259 12.069428 12.867060 12.364912 39 H 8.202711 8.286525 9.589993 10.701489 10.643145 40 H 5.939815 6.211928 7.563716 8.552730 8.362287 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349252 3.698029 4.806170 5.522575 5.295062 47 H 4.008993 4.733385 5.660672 5.994465 5.439582 48 H 2.668673 3.179044 3.942081 4.286196 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978150 4.163943 0.000000 34 H 4.435483 4.928650 4.897660 0.000000 35 H 2.794233 7.125439 4.732065 3.525413 0.000000 36 H 7.802118 8.839812 8.525029 5.301007 5.200430 37 H 9.088636 8.481661 9.249744 5.693065 6.803280 38 H 11.008776 9.237492 10.896731 7.073178 8.938340 39 H 9.476078 7.437653 9.508776 5.044940 8.090186 40 H 7.150052 6.496171 7.571693 2.796148 5.628847 41 H 3.371672 5.128920 4.093389 3.183355 4.515383 42 H 3.388311 7.799578 4.631024 6.936517 6.026701 43 H 2.134222 7.888155 3.953949 6.557565 4.531529 44 H 2.794354 5.163903 2.704168 3.625320 2.586075 45 H 4.097226 4.597396 3.802841 2.518766 3.093424 46 H 4.291470 7.307739 6.166824 2.638697 3.062679 47 H 4.444623 8.538647 6.761849 3.911806 2.516201 48 H 3.115904 7.775871 5.644761 3.736518 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307195 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291955 4.959200 4.300408 0.000000 40 H 4.750640 4.297057 4.959206 2.480373 0.000000 41 H 8.262569 8.872393 10.181828 7.468425 5.552283 42 H 11.069559 12.229771 13.941306 11.687624 9.578431 43 H 9.649584 11.089908 13.089005 11.590464 9.267736 44 H 5.959286 7.005655 8.971302 8.264028 6.072792 45 H 4.826610 5.466940 7.273203 6.602206 4.538078 46 H 5.805943 6.864298 8.441833 6.355358 4.009992 47 H 5.389063 6.971822 8.869956 7.526373 5.130834 48 H 6.710912 8.106942 9.920517 8.073283 5.681879 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526548 6.486305 6.131791 4.755637 4.373537 47 H 4.898590 6.915770 6.024328 4.920832 4.846717 48 H 3.518229 5.189466 4.628742 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457993598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3581 3415. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2940 2763. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000003687 -0.000001759 2 9 -0.000001066 -0.000001532 -0.000000404 3 9 0.000001618 0.000003773 0.000001259 4 8 0.000000596 0.000001097 0.000000331 5 7 -0.000002397 0.000000986 0.000001239 6 7 -0.000002544 0.000001681 0.000001636 7 7 -0.000003497 0.000002750 0.000002341 8 7 0.000000690 -0.000001106 -0.000000690 9 7 0.000001171 0.000001286 0.000000215 10 6 -0.000003289 0.000002730 0.000002376 11 6 -0.000003055 0.000001519 0.000001715 12 6 -0.000001725 -0.000000408 0.000000382 13 6 -0.000000075 0.000000115 0.000000007 14 6 0.000000754 -0.000001314 -0.000000873 15 6 0.000002399 -0.000000988 -0.000001222 16 6 0.000000515 -0.000001913 -0.000001094 17 6 0.000000119 -0.000003377 -0.000001625 18 6 0.000000420 -0.000001986 -0.000000978 19 6 0.000001235 0.000000605 0.000000157 20 6 0.000000598 -0.000001273 -0.000000776 21 6 -0.000000020 -0.000001895 -0.000001055 22 6 0.000000035 -0.000001234 -0.000000610 23 6 0.000000798 0.000000100 -0.000000308 24 6 0.000001490 0.000000730 -0.000000258 25 6 0.000001171 0.000000123 -0.000000350 26 6 0.000000149 0.000000559 0.000000234 27 6 0.000000815 0.000001962 0.000000663 28 6 0.000000883 0.000002456 0.000000924 29 6 0.000000425 0.000001646 0.000000621 30 6 -0.000000288 0.000000285 0.000000231 31 6 -0.000000394 -0.000000207 0.000000059 32 1 -0.000003469 0.000003598 0.000002798 33 1 -0.000003032 0.000001118 0.000001501 34 1 0.000000613 0.000000708 0.000000139 35 1 0.000000229 -0.000002091 -0.000001065 36 1 -0.000000153 -0.000004189 -0.000001957 37 1 -0.000000617 -0.000002984 -0.000001198 38 1 -0.000000309 -0.000001833 -0.000000727 39 1 0.000002084 0.000001776 0.000000212 40 1 0.000001785 0.000000612 -0.000000257 41 1 0.000001240 0.000002623 0.000000835 42 1 0.000000509 0.000002090 0.000000822 43 1 -0.000000713 -0.000000392 0.000000041 44 1 -0.000002262 -0.000001065 0.000000186 45 1 -0.000001842 -0.000000729 0.000000245 46 1 0.000002904 -0.000000165 -0.000001006 47 1 0.000002936 -0.000001931 -0.000001845 48 1 0.000002586 -0.000000631 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004189 RMS 0.000001580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000040 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 96 105 108 110 112 181 DE= -6.37D-12 DEPred=-1.39D-12 R= 4.57D+00 Trust test= 4.57D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00155 0.00198 0.00286 0.00390 0.00454 Eigenvalues --- 0.00720 0.00876 0.00980 0.01381 0.01617 Eigenvalues --- 0.01710 0.01814 0.01894 0.02040 0.02106 Eigenvalues --- 0.02150 0.02153 0.02182 0.02189 0.02203 Eigenvalues --- 0.02210 0.02219 0.02233 0.02234 0.02251 Eigenvalues --- 0.02269 0.02290 0.02300 0.02327 0.02405 Eigenvalues --- 0.02516 0.02829 0.03560 0.04505 0.04664 Eigenvalues --- 0.04693 0.05172 0.05185 0.05420 0.05561 Eigenvalues --- 0.05671 0.05831 0.06563 0.06854 0.07260 Eigenvalues --- 0.07467 0.08583 0.08877 0.09587 0.12384 Eigenvalues --- 0.14926 0.15429 0.15676 0.15758 0.15905 Eigenvalues --- 0.15944 0.15954 0.15995 0.15996 0.16004 Eigenvalues --- 0.16013 0.16026 0.16173 0.17106 0.17614 Eigenvalues --- 0.18757 0.19772 0.20584 0.22005 0.22110 Eigenvalues --- 0.22798 0.22829 0.22887 0.23804 0.24333 Eigenvalues --- 0.24414 0.24538 0.24682 0.24889 0.24975 Eigenvalues --- 0.25224 0.25597 0.25935 0.26744 0.27883 Eigenvalues --- 0.28487 0.29201 0.29974 0.30497 0.31713 Eigenvalues --- 0.33190 0.33906 0.34083 0.34542 0.34623 Eigenvalues --- 0.34639 0.34930 0.35091 0.35302 0.35447 Eigenvalues --- 0.35493 0.35506 0.35546 0.35575 0.35653 Eigenvalues --- 0.35730 0.35940 0.36297 0.36821 0.37177 Eigenvalues --- 0.38513 0.39876 0.40885 0.42494 0.42860 Eigenvalues --- 0.43525 0.43943 0.45306 0.45838 0.46230 Eigenvalues --- 0.46519 0.46992 0.47203 0.47578 0.48013 Eigenvalues --- 0.49066 0.49186 0.49834 0.51657 0.53357 Eigenvalues --- 0.53785 0.53994 0.55792 0.56903 0.60966 Eigenvalues --- 0.64762 0.69738 1.29273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.92800590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55489754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 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 0.000363 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.991292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962843 7.941747 6.658619 2 9 0 -2.021719 10.798175 2.891746 3 9 0 2.340203 9.548789 -0.065711 4 8 0 1.107788 8.410843 4.429583 5 7 0 1.137077 11.162287 5.060797 6 7 0 2.176188 10.890477 5.875329 7 7 0 2.718707 12.534319 4.423087 8 7 0 -0.480990 7.355494 6.489411 9 7 0 3.709311 4.232229 12.047973 10 6 0 3.097517 11.737478 5.457461 11 6 0 1.479946 12.138133 4.199633 12 6 0 -0.086353 10.389881 5.134531 13 6 0 -0.045583 9.171318 4.177171 14 6 0 -1.328642 8.303221 4.361999 15 6 0 -1.298277 7.074192 3.443604 16 6 0 -1.460446 7.856828 5.794843 17 6 0 -2.194763 7.253731 8.031987 18 6 0 -0.875186 7.013592 7.768239 19 6 0 2.936681 4.705195 11.327099 20 6 0 0.108133 6.427771 8.697539 21 6 0 -0.141799 6.380075 10.075024 22 6 0 0.780201 5.813396 10.940733 23 6 0 1.975525 5.291926 10.432111 24 6 0 2.241509 5.342556 9.059731 25 6 0 1.310100 5.908310 8.201711 26 6 0 0.055301 9.666601 2.739412 27 6 0 1.169670 9.361790 1.958947 28 6 0 1.257013 9.855276 0.666175 29 6 0 0.273932 10.652371 0.102184 30 6 0 -0.842609 10.962865 0.872005 31 6 0 -0.929587 10.468153 2.162339 32 1 0 4.073956 11.786775 5.917688 33 1 0 0.802407 12.521190 3.448676 34 1 0 0.991273 7.991025 5.300436 35 1 0 -2.195757 8.921191 4.114636 36 1 0 -2.751447 7.047944 8.934039 37 1 0 -1.055002 6.804135 10.478689 38 1 0 0.586086 5.779508 12.006717 39 1 0 3.170419 4.937877 8.674091 40 1 0 1.505445 5.945508 7.136300 41 1 0 1.963405 8.748390 2.365284 42 1 0 0.385701 11.017512 -0.911563 43 1 0 -1.644753 11.582228 0.488339 44 1 0 -0.932513 11.037363 4.898102 45 1 0 -0.174774 10.048397 6.167502 46 1 0 -0.407931 6.477764 3.652742 47 1 0 -2.183959 6.456622 3.607634 48 1 0 -1.277922 7.380561 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820190 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664622 4.225887 4.798066 0.000000 5 N 5.452913 3.849072 5.507446 2.823072 0.000000 6 N 5.976470 5.150991 6.092863 3.062719 1.347996 7 N 7.639983 5.275495 5.404254 4.426981 2.188767 8 N 2.555762 5.212399 7.465876 2.807289 4.376158 9 N 9.344693 12.640920 13.299685 9.070204 10.171662 10 C 7.251091 5.802738 5.989099 4.010244 2.081229 11 C 6.587462 3.970859 5.063388 3.752875 1.345897 12 C 4.073132 2.990390 5.799838 2.416509 1.448734 13 C 4.022417 2.864280 4.882264 1.404386 2.478595 14 C 2.841785 2.977717 5.883576 2.439742 3.839577 15 C 3.722870 3.833532 5.628273 2.923686 5.025812 16 C 1.735084 4.170674 7.187054 2.960860 4.267553 17 C 1.717397 6.246207 9.560644 5.022257 5.933459 18 C 2.539890 6.278359 8.839498 4.126878 5.347066 19 C 8.189894 11.526723 12.394044 8.040672 9.176010 20 C 3.984998 7.572578 9.566475 4.811168 6.058074 21 C 4.697758 8.640208 10.910343 6.128335 7.046101 22 C 6.072624 9.873448 11.727258 7.017772 7.956862 23 C 6.756351 10.156469 11.333938 6.819894 8.000947 24 C 6.293362 9.272698 10.048673 5.669037 7.147063 25 C 4.977352 7.950316 9.092000 4.531285 6.123687 26 C 5.238750 2.370164 3.619858 2.354004 2.965829 27 C 6.417251 3.621917 2.346136 2.648050 3.586687 28 C 7.574838 4.073366 1.342717 4.033844 4.586433 29 C 7.798143 3.615651 2.348522 4.944304 5.058940 30 C 6.863487 2.344520 3.606829 4.793040 4.637338 31 C 5.543770 1.354143 4.062137 3.677474 3.626841 32 H 8.052936 6.876840 6.619331 4.733871 3.122420 33 H 6.741821 3.354793 4.852926 4.236790 2.134843 34 H 4.181163 4.770745 5.748198 0.973760 3.183644 35 H 2.831888 2.246957 6.200331 3.357537 4.126198 36 H 2.453794 7.148849 10.638356 6.086158 6.859333 37 H 4.418931 8.628361 11.412490 6.621998 7.290560 38 H 6.772911 10.727086 12.768239 8.037976 8.804755 39 H 7.120552 9.733289 9.916345 5.859333 7.478880 40 H 4.917189 7.348844 8.096260 3.682706 5.626561 41 H 6.584172 4.512205 2.586958 2.259945 3.711537 42 H 8.830670 4.506544 2.587024 5.986984 6.021180 43 H 7.284424 2.556014 4.507961 5.759130 5.368641 44 H 4.099329 2.295441 6.129107 3.358712 2.079730 45 H 3.528810 3.834574 6.740005 2.710519 2.046094 46 H 4.207864 4.674332 5.550705 2.576370 5.129759 47 H 3.481489 4.403169 6.597196 3.915377 5.940054 48 H 4.618386 3.532668 4.883522 3.300191 5.219038 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464728 6.428685 0.000000 9 N 9.207837 11.315692 7.629614 0.000000 10 C 1.319421 1.359553 5.750863 10.006892 0.000000 11 C 2.202126 1.319630 5.653495 11.360891 2.087868 12 C 2.432791 3.601823 3.346483 10.005970 3.472367 13 C 3.282607 4.360223 2.972079 10.022143 4.254808 14 C 4.611713 5.855507 2.478424 10.051276 5.708331 15 C 5.705192 6.848980 3.166075 10.353157 6.717504 16 C 4.736518 6.420744 1.301190 8.886267 5.995690 17 C 6.081308 8.065417 2.308011 7.753432 7.398675 18 C 5.284338 7.388135 1.381191 6.860737 6.590688 19 C 8.279968 10.440694 6.489051 1.157718 9.161415 20 C 5.670756 7.897846 2.466488 5.386492 6.901269 21 C 6.584393 8.831852 3.731368 4.830819 7.779256 22 C 7.306426 9.560770 4.876775 3.507955 8.398272 23 C 7.221378 9.439966 5.083076 2.596147 8.218951 24 C 6.397196 8.570160 4.250937 3.509538 7.389460 25 C 5.566340 7.756685 2.869549 4.833135 6.686177 26 C 3.978694 4.260551 4.437490 11.381278 4.575085 27 C 4.322962 4.305396 5.222548 11.599596 4.647589 28 C 5.389973 4.840270 6.571122 12.929724 5.466861 29 C 6.083130 5.309318 7.227446 13.990065 6.150535 30 C 5.843939 5.269025 6.685742 13.817514 6.095164 31 C 4.859062 4.763410 5.349153 12.575049 5.355986 32 H 2.099207 2.151594 6.380490 9.735734 1.080589 33 H 3.230347 2.149850 6.130057 12.292472 3.149120 34 H 3.184548 4.939159 1.996277 8.188133 4.300794 35 H 5.108035 6.107519 3.321354 10.945046 6.144380 36 H 6.957180 8.965021 3.350488 7.704948 8.263698 37 H 6.951957 9.151296 4.067902 5.637023 8.172761 38 H 8.139063 10.377234 5.836356 3.485729 9.203122 39 H 6.652444 8.716709 4.893923 3.488757 7.522406 40 H 5.147103 7.228137 2.520406 5.649503 6.236995 41 H 4.117552 4.374734 4.992360 10.825820 4.447743 42 H 7.020248 6.016819 8.302768 15.001201 6.959653 43 H 6.640615 5.952185 7.431857 14.707605 6.870619 44 H 3.261988 3.974660 4.036372 10.907659 4.128461 45 H 2.514256 4.194643 2.729308 9.137498 3.750339 46 H 5.575805 6.859385 2.970259 9.616341 6.573414 47 H 6.619093 7.851083 3.465936 10.531756 7.694367 48 H 6.029987 6.829791 4.170995 11.311849 6.892301 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336126 1.550192 0.000000 14 C 4.756163 2.548379 1.560127 0.000000 15 C 5.825256 3.914305 2.550549 1.534563 0.000000 16 C 5.433247 2.956433 2.519243 1.506546 2.483374 17 C 7.214417 4.761941 4.812039 3.914129 4.678588 18 C 6.674019 4.354079 4.270807 3.670319 4.345705 19 C 10.400550 8.933214 8.942127 8.924764 9.257242 20 C 7.397383 5.332089 5.290029 4.937463 5.477196 21 C 8.384839 6.363182 6.525716 6.143757 6.767198 22 C 9.270080 7.443596 7.596271 7.343446 7.881410 23 C 9.271459 7.635761 7.632748 7.538679 7.920447 24 C 8.389303 6.804530 6.612836 6.601530 6.860724 25 C 7.406495 5.607330 5.355559 5.238506 5.549999 26 C 3.204735 2.505951 1.524019 2.531184 3.008096 27 C 3.581204 3.566356 2.536461 3.624471 3.678053 28 C 4.212655 4.696450 3.806790 4.770073 4.688074 29 C 4.522283 5.052051 4.347543 5.121794 5.142012 30 C 4.224763 4.366847 3.843047 4.414747 4.684285 31 C 3.570049 3.090484 2.553975 3.112021 3.646442 32 H 3.131143 4.457895 5.180793 6.613879 7.562435 33 H 1.081540 2.859104 3.531491 4.813189 5.838037 34 H 4.318458 2.635017 1.931292 2.521931 3.087142 35 H 4.885359 2.765288 2.165577 1.093144 2.160361 36 H 8.138140 5.719050 5.870112 4.950116 5.679549 37 H 8.619980 6.508140 6.806733 6.303653 7.044469 38 H 10.108495 8.302690 8.556002 8.275085 8.863066 39 H 8.644198 7.270447 6.963259 7.082459 7.203546 40 H 6.853706 5.127705 4.644134 4.613850 4.771875 41 H 3.884447 3.816377 2.738218 3.875902 3.821555 42 H 5.345791 6.096885 5.430438 6.173880 6.111713 43 H 4.883285 5.043550 4.687997 5.084983 5.401484 44 H 2.742173 1.091383 2.188266 2.814224 4.237461 45 H 3.313247 1.091540 2.178848 2.763493 4.186619 46 H 5.991907 4.195685 2.767952 2.164035 1.091870 47 H 6.786327 4.711888 3.502371 2.170383 1.092123 48 H 5.787558 4.240170 2.810768 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737790 6.609427 5.703027 0.000000 20 C 3.595593 2.535448 1.474347 4.228776 0.000000 21 C 4.715886 3.025217 2.502091 3.721553 1.400788 22 C 5.972964 4.402929 3.774321 2.455157 2.420961 23 C 6.315764 5.196208 4.264611 1.438429 2.790348 24 C 5.539452 4.938558 3.764851 2.455698 2.420779 25 C 4.155197 3.758062 2.486970 3.723078 1.400146 26 C 3.861143 6.236672 5.761368 10.327937 6.781746 27 C 4.888407 7.255697 6.591157 10.609830 7.425897 28 C 6.138535 8.540373 7.941080 11.958258 8.807413 29 C 6.574914 8.973683 8.563269 12.979132 9.578876 30 C 5.853505 8.176266 7.947066 12.757369 9.094502 31 C 4.505098 6.810722 6.585063 11.495762 7.753088 32 H 6.788901 8.019700 7.120522 8.983535 7.223175 33 H 5.690454 7.598413 7.197679 11.301083 8.072319 34 H 2.504670 4.260962 3.244857 7.134561 3.842396 35 H 2.120530 4.257472 4.328009 9.804906 5.703337 36 H 3.489345 1.079789 2.209214 6.600759 2.935599 37 H 4.817776 2.736338 2.724472 4.588996 2.160331 38 H 6.862283 5.070003 4.650051 2.672327 3.405781 39 H 6.185083 5.878831 4.636387 2.673430 3.405574 40 H 3.774806 4.025573 2.684689 4.598871 2.150006 41 H 4.927425 7.185812 6.345002 9.879719 6.994624 42 H 7.640292 10.040514 9.641586 14.004918 10.652587 43 H 6.486259 8.714644 8.629114 13.629448 9.850482 44 H 3.346439 5.072511 4.942843 9.818300 6.063580 45 H 2.568035 3.920053 3.501854 8.053100 4.426066 46 H 2.756484 4.792983 4.176453 8.557114 5.071370 47 H 2.695910 4.495598 4.397015 9.427545 5.582262 48 H 3.437558 5.712139 5.400460 10.232150 6.522786 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790595 2.428019 1.398834 0.000000 25 C 2.416583 2.791423 2.407780 1.387011 0.000000 26 C 8.040603 9.090343 9.055532 7.963875 6.748035 27 C 8.745357 9.665157 9.434390 8.229472 7.135709 28 C 10.127198 11.051276 10.803422 9.580483 8.506801 29 C 10.857388 11.880494 11.761683 10.597318 9.443627 30 C 10.304788 11.424965 11.467217 10.398967 9.160091 31 C 8.941116 10.082179 10.179495 9.159782 7.891918 32 H 8.018007 8.471190 8.183306 7.399882 6.885638 33 H 9.083683 10.056139 10.119626 9.224302 8.159612 34 H 5.164852 6.049758 5.881154 4.765477 3.585630 35 H 6.797223 8.069097 8.395335 7.546517 6.170305 36 H 2.925434 4.245406 5.260427 5.277666 4.281499 37 H 1.084764 2.136123 3.387188 3.875131 3.403063 38 H 2.149869 1.084044 2.155844 3.408237 3.875418 39 H 3.874704 3.408422 2.154938 1.084139 2.150737 40 H 3.396816 3.875196 3.392715 2.145909 1.083809 41 H 8.335520 9.140706 8.776161 7.516161 6.523553 42 H 11.936883 12.950497 12.805812 11.622214 10.488576 43 H 11.010259 12.182462 12.310683 11.291825 10.021008 44 H 7.008286 8.169248 8.490700 7.734623 6.500024 45 H 5.359701 6.452205 6.740526 6.028960 4.845944 46 H 6.428536 7.414032 7.283332 6.127297 4.895817 47 H 6.782582 7.935637 8.076591 7.109942 5.797813 48 H 7.827476 8.928366 8.918358 7.807307 6.525289 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544923 5.476044 6.264524 7.038974 7.092980 33 H 3.034781 3.512261 3.880216 3.869208 3.431280 34 H 3.200382 3.616127 5.002242 5.883806 5.639677 35 H 2.741192 4.020848 4.968502 5.019573 4.063753 36 H 7.287565 8.329523 9.607624 10.007321 9.163332 37 H 8.326037 9.169339 10.532821 11.146607 10.470364 38 H 10.063507 10.683211 12.069380 12.867018 12.364876 39 H 8.202756 8.286565 9.590029 10.701526 10.643186 40 H 5.939872 6.211982 7.563764 8.552776 8.362334 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409860 3.874792 3.381455 2.166818 1.083626 44 H 2.741296 3.983133 4.909233 4.960298 4.027790 45 H 3.456950 4.471118 5.687875 6.111809 5.415214 46 H 3.349245 3.698023 4.806163 5.522567 5.295052 47 H 4.008997 4.733392 5.660681 5.994474 5.439587 48 H 2.668680 3.179059 3.942094 4.286202 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393501 0.000000 33 H 2.978158 4.163944 0.000000 34 H 4.435484 4.928657 4.897661 0.000000 35 H 2.794232 7.125438 4.732069 3.525407 0.000000 36 H 7.802110 8.839741 8.524993 5.300984 5.200432 37 H 9.088588 8.481489 9.249637 5.693001 6.803266 38 H 11.008743 9.237357 10.896657 7.073131 8.938332 39 H 9.476123 7.437845 9.508894 5.044991 8.090196 40 H 7.150104 6.496358 7.571818 2.796231 5.628858 41 H 3.371672 5.128917 4.093369 3.183357 4.515387 42 H 3.388311 7.799594 4.631023 6.936518 6.026703 43 H 2.134222 7.888176 3.953964 6.557565 4.531528 44 H 2.794353 5.163904 2.704168 3.625328 2.586076 45 H 4.097227 4.597399 3.802842 2.518780 3.093417 46 H 4.291460 7.307729 6.166811 2.638679 3.062679 47 H 4.444626 8.538641 6.761851 3.911786 2.516206 48 H 3.115902 7.775880 5.644764 3.736513 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307231 0.000000 38 H 4.710563 2.465339 0.000000 39 H 6.291936 4.959201 4.300409 0.000000 40 H 4.750617 4.297056 4.959207 2.480375 0.000000 41 H 8.262560 8.872331 10.181774 7.468463 5.552340 42 H 11.069555 12.229719 13.941263 11.687659 9.578474 43 H 9.649578 11.089864 13.088974 11.590506 9.267780 44 H 5.959259 7.005581 8.971264 8.264131 6.072903 45 H 4.826561 5.466843 7.273153 6.602327 4.538216 46 H 5.805969 6.864312 8.441833 6.355296 4.009923 47 H 5.389090 6.971851 8.869962 7.526283 5.130733 48 H 6.710929 8.106947 9.920513 8.073242 5.681837 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476707 5.957373 4.500020 0.000000 45 H 4.551780 7.167041 6.063528 1.778650 0.000000 46 H 3.526546 6.486297 6.131781 4.755634 4.373535 47 H 4.898598 6.915780 6.024333 4.920834 4.846710 48 H 3.518247 5.189472 4.628737 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722631 0.0650264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9463686726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000024 0.000022 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1611 1394. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000080 -0.000003766 -0.000002002 2 9 -0.000000952 -0.000001490 -0.000000391 3 9 0.000001650 0.000003718 0.000001215 4 8 0.000000782 0.000001291 -0.000000225 5 7 -0.000001720 0.000001013 0.000001058 6 7 -0.000002712 0.000001225 0.000002117 7 7 -0.000003621 0.000002790 0.000001911 8 7 0.000000173 -0.000001312 -0.000000546 9 7 0.000001317 0.000001343 0.000000417 10 6 -0.000003977 0.000002820 0.000002169 11 6 -0.000002745 0.000002034 0.000001957 12 6 -0.000001988 -0.000000425 0.000000294 13 6 -0.000000036 0.000000186 -0.000000124 14 6 0.000000432 -0.000001471 -0.000000972 15 6 0.000002418 -0.000000917 -0.000001228 16 6 0.000000568 -0.000001487 -0.000001273 17 6 0.000000295 -0.000003287 -0.000001837 18 6 0.000000490 -0.000002214 -0.000000367 19 6 0.000000539 0.000000766 -0.000000591 20 6 0.000000696 -0.000001315 -0.000000989 21 6 0.000000035 -0.000002029 -0.000000985 22 6 0.000000542 -0.000001575 -0.000000739 23 6 0.000001033 0.000000098 -0.000000126 24 6 0.000001561 0.000000696 0.000000523 25 6 0.000001088 0.000000211 -0.000000253 26 6 -0.000000048 0.000000433 0.000000272 27 6 0.000000759 0.000002016 0.000000744 28 6 0.000000947 0.000002499 0.000001083 29 6 0.000000367 0.000001593 0.000000564 30 6 -0.000000282 0.000000329 0.000000299 31 6 -0.000000357 -0.000000208 0.000000225 32 1 -0.000003498 0.000003562 0.000002756 33 1 -0.000002917 0.000001030 0.000001567 34 1 0.000000778 0.000000640 0.000000347 35 1 0.000000229 -0.000002181 -0.000000999 36 1 -0.000000141 -0.000004137 -0.000001969 37 1 -0.000000673 -0.000003031 -0.000001226 38 1 -0.000000317 -0.000001861 -0.000000867 39 1 0.000001972 0.000001910 0.000000245 40 1 0.000001803 0.000000691 -0.000000277 41 1 0.000001292 0.000002560 0.000000855 42 1 0.000000510 0.000002087 0.000000818 43 1 -0.000000684 -0.000000403 0.000000050 44 1 -0.000002308 -0.000000992 0.000000217 45 1 -0.000001622 -0.000000688 0.000000198 46 1 0.000002898 -0.000000217 -0.000000995 47 1 0.000002893 -0.000001925 -0.000001885 48 1 0.000002613 -0.000000610 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004137 RMS 0.000001596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000804 RMS 0.000000180 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 96 103 105 108 110 112 182 DE= 6.64D-11 DEPred=-2.99D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00170 0.00226 0.00347 0.00418 0.00462 Eigenvalues --- 0.00713 0.00953 0.00979 0.01407 0.01614 Eigenvalues --- 0.01712 0.01818 0.01894 0.02039 0.02107 Eigenvalues --- 0.02150 0.02154 0.02181 0.02189 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02237 0.02255 Eigenvalues --- 0.02270 0.02291 0.02303 0.02353 0.02410 Eigenvalues --- 0.02516 0.02822 0.03577 0.04509 0.04665 Eigenvalues --- 0.04811 0.05175 0.05212 0.05419 0.05564 Eigenvalues --- 0.05672 0.05847 0.06624 0.06948 0.07295 Eigenvalues --- 0.07473 0.08587 0.08829 0.09576 0.12358 Eigenvalues --- 0.14938 0.15420 0.15681 0.15747 0.15904 Eigenvalues --- 0.15946 0.15968 0.15996 0.15997 0.16004 Eigenvalues --- 0.16014 0.16026 0.16179 0.17048 0.17667 Eigenvalues --- 0.18774 0.19800 0.20774 0.22005 0.22142 Eigenvalues --- 0.22812 0.22874 0.23087 0.23912 0.24237 Eigenvalues --- 0.24443 0.24557 0.24685 0.24879 0.24975 Eigenvalues --- 0.25228 0.25628 0.25961 0.26743 0.27925 Eigenvalues --- 0.28350 0.29283 0.29954 0.30496 0.31818 Eigenvalues --- 0.33270 0.34056 0.34274 0.34539 0.34622 Eigenvalues --- 0.34644 0.34974 0.35148 0.35275 0.35447 Eigenvalues --- 0.35497 0.35500 0.35559 0.35576 0.35659 Eigenvalues --- 0.35722 0.35947 0.36308 0.36782 0.37171 Eigenvalues --- 0.38787 0.39726 0.40645 0.42549 0.43135 Eigenvalues --- 0.43568 0.43875 0.45417 0.45841 0.46231 Eigenvalues --- 0.46540 0.47002 0.47199 0.47514 0.48011 Eigenvalues --- 0.48758 0.49183 0.50205 0.51688 0.53339 Eigenvalues --- 0.53455 0.54054 0.55804 0.56889 0.60895 Eigenvalues --- 0.64937 0.70923 1.29438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.11642299D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70463123D-03 Quartic linear search produced a step of -0.81536. Iteration 1 RMS(Cart)= 0.00004982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 -0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64710 -0.00000 0.00000 -0.00000 0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 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1.87122 0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78690 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 0.00000 1.93152 A19 1.91840 0.00000 -0.00000 0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91094 -0.00000 -0.00000 -0.00000 -0.00000 1.91094 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 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-0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.710729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962862 7.941697 6.658602 2 9 0 -2.021705 10.798204 2.891771 3 9 0 2.340173 9.548774 -0.065731 4 8 0 1.107784 8.410820 4.429564 5 7 0 1.137109 11.162265 5.060788 6 7 0 2.176227 10.890439 5.875304 7 7 0 2.718740 12.534292 4.423070 8 7 0 -0.480993 7.355504 6.489418 9 7 0 3.709322 4.232297 12.048004 10 6 0 3.097557 11.737438 5.457432 11 6 0 1.479973 12.138118 4.199629 12 6 0 -0.086328 10.389869 5.134534 13 6 0 -0.045581 9.171311 4.177168 14 6 0 -1.328649 8.303228 4.362001 15 6 0 -1.298307 7.074204 3.443598 16 6 0 -1.460451 7.856826 5.794843 17 6 0 -2.194782 7.253684 8.031971 18 6 0 -0.875196 7.013578 7.768237 19 6 0 2.936689 4.705245 11.327122 20 6 0 0.108126 6.427771 8.697543 21 6 0 -0.141841 6.380012 10.075019 22 6 0 0.780163 5.813348 10.940734 23 6 0 1.975528 5.291958 10.432128 24 6 0 2.241548 5.342652 9.059758 25 6 0 1.310134 5.908389 8.201731 26 6 0 0.055296 9.666601 2.739412 27 6 0 1.169655 9.361779 1.958936 28 6 0 1.256994 9.855271 0.666166 29 6 0 0.273919 10.652384 0.102189 30 6 0 -0.842611 10.962890 0.872022 31 6 0 -0.929584 10.468170 2.162353 32 1 0 4.074003 11.786723 5.917646 33 1 0 0.802426 12.521185 3.448684 34 1 0 0.991279 7.991013 5.300425 35 1 0 -2.195758 8.921210 4.114648 36 1 0 -2.751473 7.047877 8.934014 37 1 0 -1.055078 6.804008 10.478675 38 1 0 0.586018 5.779412 12.006711 39 1 0 3.170490 4.938035 8.674129 40 1 0 1.505508 5.945635 7.136328 41 1 0 1.963385 8.748365 2.365262 42 1 0 0.385685 11.017530 -0.911557 43 1 0 -1.644748 11.582268 0.488366 44 1 0 -0.932485 11.037360 4.898121 45 1 0 -0.174737 10.048381 6.167505 46 1 0 -0.407973 6.477757 3.652733 47 1 0 -2.184001 6.456650 3.607623 48 1 0 -1.277946 7.380581 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820210 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664637 4.225886 4.798062 0.000000 5 N 5.452965 3.849062 5.507441 2.823075 0.000000 6 N 5.976527 5.150982 6.092851 3.062719 1.347996 7 N 7.640034 5.275480 5.404253 4.426990 2.188767 8 N 2.555762 5.212393 7.465881 2.807294 4.376147 9 N 9.344696 12.640902 13.299701 9.070208 10.171623 10 C 7.251147 5.802725 5.989090 4.010249 2.081228 11 C 6.587509 3.970845 5.063392 3.752885 1.345897 12 C 4.073178 2.990386 5.799837 2.416510 1.448734 13 C 4.022436 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977719 5.883575 2.439743 3.839578 15 C 3.722840 3.833536 5.628270 2.923686 5.025812 16 C 1.735085 4.170676 7.187055 2.960866 4.267561 17 C 1.717397 6.246217 9.560650 5.022274 5.933500 18 C 2.539891 6.278360 8.839506 4.126891 5.347079 19 C 8.189897 11.526707 12.394059 8.040677 9.175976 20 C 3.984999 7.572572 9.566486 4.811178 6.058071 21 C 4.697758 8.640218 10.910374 6.128369 7.046146 22 C 6.072624 9.873452 11.727289 7.017801 7.956889 23 C 6.756353 10.156456 11.333952 6.819901 8.000921 24 C 6.293367 9.272671 10.048668 5.669018 7.146988 25 C 4.977357 7.950290 9.091991 4.531263 6.123615 26 C 5.238761 2.370164 3.619858 2.354003 2.965824 27 C 6.417257 3.621917 2.346136 2.648048 3.586683 28 C 7.574843 4.073366 1.342717 4.033841 4.586426 29 C 7.798149 3.615651 2.348522 4.944302 5.058931 30 C 6.863497 2.344520 3.606829 4.793038 4.637327 31 C 5.543784 1.354142 4.062138 3.677473 3.626832 32 H 8.052994 6.876827 6.619318 4.733874 3.122419 33 H 6.741860 3.354778 4.852938 4.236800 2.134843 34 H 4.181185 4.770745 5.748196 0.973760 3.183634 35 H 2.831889 2.246960 6.200329 3.357538 4.126198 36 H 2.453793 7.148861 10.638362 6.086176 6.859383 37 H 4.418929 8.628388 11.412535 6.622050 7.290650 38 H 6.772910 10.727098 12.768281 8.038016 8.804809 39 H 7.120557 9.733249 9.916324 5.859293 7.478764 40 H 4.917197 7.348804 8.096229 3.682647 5.626439 41 H 6.584177 4.512205 2.586957 2.259941 3.711537 42 H 8.830675 4.506544 2.587024 5.986981 6.021170 43 H 7.284435 2.556015 4.507962 5.759128 5.368629 44 H 4.099372 2.295438 6.129111 3.358713 2.079731 45 H 3.528872 3.834575 6.740001 2.710517 2.046093 46 H 4.207829 4.674341 5.550714 2.576377 5.129767 47 H 3.481445 4.403166 6.597190 3.915382 5.940056 48 H 4.618363 3.532674 4.883511 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464720 6.428680 0.000000 9 N 9.207793 11.315652 7.629616 0.000000 10 C 1.319421 1.359553 5.750857 10.006849 0.000000 11 C 2.202126 1.319630 5.653487 11.360853 2.087868 12 C 2.432790 3.601824 3.346467 10.005934 3.472366 13 C 3.282606 4.360227 2.972076 10.022136 4.254809 14 C 4.611714 5.855509 2.478427 10.051282 5.708333 15 C 5.705193 6.848984 3.166093 10.353192 6.717506 16 C 4.736530 6.420754 1.301190 8.886269 5.995701 17 C 6.081358 8.065462 2.308010 7.753434 7.398726 18 C 5.284358 7.388153 1.381191 6.860738 6.590709 19 C 8.279931 10.440662 6.489053 1.157718 9.161380 20 C 5.670757 7.897849 2.466489 5.386493 6.901273 21 C 6.584452 8.831909 3.731373 4.830818 7.779320 22 C 7.306465 9.560811 4.876780 3.507954 8.398319 23 C 7.221351 9.439944 5.083078 2.596147 8.218927 24 C 6.397105 8.570080 4.250935 3.509539 7.389370 25 C 5.566256 7.756612 2.869546 4.833136 6.686095 26 C 3.978687 4.260550 4.437490 11.381276 4.575079 27 C 4.322954 4.305398 5.222551 11.599603 4.647583 28 C 5.389961 4.840266 6.571126 12.929732 5.466850 29 C 6.083117 5.309306 7.227448 13.990068 6.150520 30 C 5.843926 5.269009 6.685741 13.817509 6.095148 31 C 4.859052 4.763398 5.349151 12.575041 5.355973 32 H 2.099207 2.151594 6.380487 9.735689 1.080589 33 H 3.230347 2.149850 6.130048 12.292437 3.149119 34 H 3.184535 4.939155 1.996287 8.188133 4.300785 35 H 5.108036 6.107518 3.321353 10.945045 6.144379 36 H 6.957242 8.965076 3.350487 7.704953 8.263761 37 H 6.952070 9.151404 4.067910 5.637020 8.172881 38 H 8.139135 10.377308 5.836361 3.485727 9.203204 39 H 6.652300 8.716576 4.893919 3.488759 7.522256 40 H 5.146954 7.228008 2.520400 5.649503 6.236849 41 H 4.117546 4.374743 4.992365 10.825833 4.447743 42 H 7.020234 6.016806 8.302770 15.001206 6.959636 43 H 6.640601 5.952165 7.431856 14.707595 6.870601 44 H 3.261988 3.974660 4.036351 10.907615 4.128459 45 H 2.514254 4.194641 2.729287 9.137451 3.750336 46 H 5.575812 6.859399 2.970278 9.616381 6.573425 47 H 6.619098 7.851086 3.465965 10.531811 7.694372 48 H 6.029978 6.829785 4.171008 11.311880 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956439 2.519246 1.506546 2.483373 17 C 7.214455 4.761971 4.812053 3.914129 4.678573 18 C 6.674031 4.354084 4.270814 3.670322 4.345711 19 C 10.400518 8.933182 8.942121 8.924769 9.257273 20 C 7.397381 5.332079 5.290030 4.937467 5.477213 21 C 8.384884 6.363209 6.525738 6.143765 6.767205 22 C 9.270110 7.443609 7.596288 7.343454 7.881424 23 C 9.271436 7.635735 7.632744 7.538685 7.920476 24 C 8.389231 6.804468 6.612811 6.601532 6.860764 25 C 7.406428 5.607269 5.355532 5.238506 5.550037 26 C 3.204736 2.505950 1.524018 2.531183 3.008096 27 C 3.581209 3.566355 2.536460 3.624469 3.678051 28 C 4.212656 4.696448 3.806789 4.770072 4.688073 29 C 4.522277 5.052049 4.347542 5.121793 5.142012 30 C 4.224751 4.366844 3.843047 4.414748 4.684287 31 C 3.570040 3.090481 2.553975 3.112022 3.646444 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531496 4.813190 5.838040 34 H 4.318454 2.635008 1.931291 2.521940 3.087158 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138187 5.719087 5.870128 4.950114 5.679529 37 H 8.620071 6.508204 6.806775 6.303665 7.044464 38 H 10.108552 8.302722 8.556030 8.275094 8.863074 39 H 8.644084 7.270357 6.963217 7.082458 7.203597 40 H 6.853590 5.127606 4.644081 4.613846 4.771928 41 H 3.884458 3.816377 2.738217 3.875900 3.821551 42 H 5.345784 6.096882 5.430437 6.173880 6.111712 43 H 4.883270 5.043547 4.687996 5.084985 5.401486 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991921 4.195690 2.767958 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535449 1.474348 4.228777 0.000000 21 C 4.715890 3.025213 2.502091 3.721552 1.400788 22 C 5.972968 4.402928 3.774321 2.455156 2.420962 23 C 6.315767 5.196211 4.264612 1.438429 2.790349 24 C 5.539453 4.938564 3.764852 2.455698 2.420779 25 C 4.155196 3.758067 2.486971 3.723078 1.400146 26 C 3.861144 6.236681 5.761374 10.327935 6.781750 27 C 4.888408 7.255705 6.591164 10.609837 7.425905 28 C 6.138536 8.540380 7.941088 11.958266 8.807421 29 C 6.574915 8.973689 8.563275 12.979135 9.578881 30 C 5.853506 8.176273 7.947070 12.757365 9.094503 31 C 4.505100 6.810731 6.585067 11.495755 7.753088 32 H 6.788914 8.019755 7.120546 8.983499 7.223183 33 H 5.690459 7.598443 7.197687 11.301052 8.072314 34 H 2.504683 4.260984 3.244874 7.134562 3.842407 35 H 2.120529 4.257471 4.328008 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600764 2.935602 37 H 4.817783 2.736329 2.724472 4.588995 2.160331 38 H 6.862288 5.069999 4.650051 2.672326 3.405782 39 H 6.185082 5.878838 4.636388 2.673430 3.405574 40 H 3.774805 4.025583 2.684691 4.598870 2.150006 41 H 4.927426 7.185820 6.345012 9.879731 6.994635 42 H 7.640293 10.040520 9.641592 14.004922 10.652592 43 H 6.486261 8.714651 8.629117 13.629441 9.850481 44 H 3.346439 5.072535 4.942840 9.818261 6.063562 45 H 2.568044 3.920095 3.501859 8.053057 4.426050 46 H 2.756480 4.792961 4.176455 8.557150 5.071387 47 H 2.695913 4.495579 4.397027 9.427596 5.582290 48 H 3.437557 5.712127 5.400465 10.232178 6.522799 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040626 9.090361 9.055532 7.963856 6.748014 27 C 8.745385 9.665183 9.434397 8.229459 7.135693 28 C 10.127225 11.051301 10.803431 9.580473 8.506788 29 C 10.857411 11.880514 11.761687 10.597304 9.443612 30 C 10.304805 11.424979 11.467214 10.398949 9.160072 31 C 8.941133 10.082191 10.179490 9.159760 7.891896 32 H 8.018081 8.471246 8.183283 7.399785 6.885552 33 H 9.083720 10.056161 10.119603 9.224237 8.159552 34 H 5.164885 6.049784 5.881158 4.765456 3.585606 35 H 6.797226 8.069099 8.395335 7.546514 6.170301 36 H 2.925426 4.245403 5.260431 5.277676 4.281509 37 H 1.084764 2.136122 3.387187 3.875130 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335552 9.140736 8.776174 7.516151 6.523540 42 H 11.936906 12.950519 12.805817 11.622202 10.488562 43 H 11.010273 12.182472 12.310678 11.291805 10.020989 44 H 7.008301 8.169249 8.490666 7.734559 6.499963 45 H 5.359728 6.452213 6.740490 6.028884 4.845869 46 H 6.428541 7.414045 7.283364 6.127344 4.895861 47 H 6.782588 7.935655 8.076637 7.110010 5.797879 48 H 7.827482 8.928379 8.918382 7.807341 6.525319 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476036 6.264510 7.038956 7.092962 33 H 3.034786 3.512272 3.880224 3.869208 3.431271 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020846 4.968501 5.019572 4.063754 36 H 7.287576 8.329532 9.607631 10.007328 9.163340 37 H 8.326077 9.169383 10.532863 11.146645 10.470398 38 H 10.063535 10.683247 12.069416 12.867048 12.364900 39 H 8.202720 8.286535 9.590002 10.701498 10.643154 40 H 5.939829 6.211942 7.563730 8.552743 8.362299 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983136 4.909236 4.960301 4.027791 45 H 3.456949 4.471115 5.687871 6.111806 5.415213 46 H 3.349253 3.698032 4.806173 5.522577 5.295062 47 H 4.008993 4.733387 5.660675 5.994466 5.439581 48 H 2.668673 3.179047 3.942084 4.286197 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978150 4.163943 0.000000 34 H 4.435484 4.928647 4.897659 0.000000 35 H 2.794233 7.125438 4.732065 3.525413 0.000000 36 H 7.802120 8.839811 8.525030 5.301006 5.200431 37 H 9.088621 8.481622 9.249713 5.693051 6.803273 38 H 11.008764 9.237453 10.896704 7.073167 8.938335 39 H 9.476087 7.437678 9.508794 5.044949 8.090189 40 H 7.150065 6.496204 7.571717 2.796166 5.628852 41 H 3.371672 5.128914 4.093385 3.183356 4.515385 42 H 3.388311 7.799574 4.631021 6.936517 6.026703 43 H 2.134222 7.888155 3.953949 6.557565 4.531530 44 H 2.794353 5.163903 2.704167 3.625320 2.586074 45 H 4.097226 4.597396 3.802840 2.518766 3.093423 46 H 4.291469 7.307739 6.166825 2.638700 3.062679 47 H 4.444621 8.538647 6.761848 3.911809 2.516201 48 H 3.115902 7.775870 5.644760 3.736520 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307207 0.000000 38 H 4.710554 2.465338 0.000000 39 H 6.291949 4.959200 4.300409 0.000000 40 H 4.750632 4.297056 4.959207 2.480373 0.000000 41 H 8.262569 8.872379 10.181816 7.468435 5.552298 42 H 11.069561 12.229757 13.941294 11.687633 9.578443 43 H 9.649586 11.089894 13.088993 11.590473 9.267747 44 H 5.959289 7.005632 8.971283 8.264043 6.072812 45 H 4.826610 5.466913 7.273182 6.602222 4.538102 46 H 5.805942 6.864304 8.441840 6.355356 4.009987 47 H 5.389064 6.971835 8.869969 7.526370 5.130826 48 H 6.710912 8.106945 9.920521 8.073284 5.681878 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957376 4.500021 0.000000 45 H 4.551776 7.167039 6.063528 1.778651 0.000000 46 H 3.526553 6.486307 6.131791 4.755637 4.373538 47 H 4.898594 6.915772 6.024327 4.920831 4.846717 48 H 3.518233 5.189468 4.628740 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459703865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= 0.000010 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000021 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000062 -0.000003665 -0.000001793 2 9 -0.000001044 -0.000001508 -0.000000382 3 9 0.000001576 0.000003762 0.000001266 4 8 0.000000632 0.000001108 0.000000323 5 7 -0.000002486 0.000000945 0.000001248 6 7 -0.000002471 0.000001604 0.000001730 7 7 -0.000003499 0.000002617 0.000002416 8 7 0.000000547 -0.000000999 -0.000000960 9 7 0.000001151 0.000001316 0.000000202 10 6 -0.000003344 0.000002908 0.000002205 11 6 -0.000002875 0.000001675 0.000001736 12 6 -0.000001727 -0.000000425 0.000000346 13 6 -0.000000186 0.000000046 0.000000046 14 6 0.000000739 -0.000001301 -0.000000759 15 6 0.000002415 -0.000000970 -0.000001183 16 6 0.000000614 -0.000001960 -0.000001018 17 6 -0.000000081 -0.000003335 -0.000001593 18 6 0.000000484 -0.000001994 -0.000001050 19 6 0.000000955 0.000000751 -0.000000096 20 6 0.000000602 -0.000001284 -0.000000773 21 6 -0.000000027 -0.000001989 -0.000000830 22 6 0.000000268 -0.000001422 -0.000000728 23 6 0.000000927 0.000000043 -0.000000241 24 6 0.000001480 0.000000789 0.000000112 25 6 0.000001392 0.000000078 -0.000000392 26 6 0.000000119 0.000000558 0.000000234 27 6 0.000000853 0.000001936 0.000000642 28 6 0.000000910 0.000002472 0.000000882 29 6 0.000000412 0.000001654 0.000000634 30 6 -0.000000251 0.000000294 0.000000227 31 6 -0.000000444 -0.000000200 0.000000020 32 1 -0.000003514 0.000003578 0.000002791 33 1 -0.000003050 0.000001122 0.000001490 34 1 0.000000608 0.000000704 0.000000133 35 1 0.000000254 -0.000002134 -0.000001075 36 1 -0.000000177 -0.000004204 -0.000001895 37 1 -0.000000689 -0.000003015 -0.000001214 38 1 -0.000000362 -0.000001871 -0.000000788 39 1 0.000002053 0.000001865 0.000000203 40 1 0.000001789 0.000000682 -0.000000287 41 1 0.000001242 0.000002606 0.000000845 42 1 0.000000512 0.000002084 0.000000833 43 1 -0.000000709 -0.000000389 0.000000054 44 1 -0.000002266 -0.000001060 0.000000195 45 1 -0.000001829 -0.000000731 0.000000259 46 1 0.000002894 -0.000000166 -0.000001026 47 1 0.000002950 -0.000001933 -0.000001855 48 1 0.000002592 -0.000000641 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004204 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000064 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 96 105 108 110 112 183 DE= -8.05D-11 DEPred=-7.71D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00180 0.00227 0.00395 0.00443 0.00466 Eigenvalues --- 0.00728 0.00961 0.00984 0.01427 0.01613 Eigenvalues --- 0.01710 0.01820 0.01895 0.02040 0.02107 Eigenvalues --- 0.02150 0.02154 0.02182 0.02189 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02237 0.02256 Eigenvalues --- 0.02270 0.02291 0.02300 0.02363 0.02417 Eigenvalues --- 0.02516 0.02830 0.03575 0.04507 0.04651 Eigenvalues --- 0.04857 0.05159 0.05247 0.05453 0.05562 Eigenvalues --- 0.05674 0.05854 0.06635 0.06932 0.07273 Eigenvalues --- 0.07508 0.08559 0.08820 0.09562 0.12377 Eigenvalues --- 0.14957 0.15392 0.15670 0.15751 0.15904 Eigenvalues --- 0.15946 0.15968 0.15996 0.15997 0.16004 Eigenvalues --- 0.16013 0.16027 0.16181 0.17076 0.17719 Eigenvalues --- 0.18773 0.19865 0.20863 0.22006 0.22143 Eigenvalues --- 0.22808 0.22844 0.23111 0.23852 0.24203 Eigenvalues --- 0.24467 0.24556 0.24684 0.24883 0.24970 Eigenvalues --- 0.25241 0.25677 0.25971 0.26735 0.28131 Eigenvalues --- 0.28524 0.29338 0.29966 0.30482 0.31898 Eigenvalues --- 0.33182 0.34026 0.34278 0.34533 0.34616 Eigenvalues --- 0.34644 0.34898 0.35149 0.35215 0.35439 Eigenvalues --- 0.35498 0.35501 0.35564 0.35577 0.35660 Eigenvalues --- 0.35731 0.35943 0.36305 0.36815 0.37002 Eigenvalues --- 0.38534 0.39406 0.40723 0.42561 0.43128 Eigenvalues --- 0.43347 0.44154 0.45428 0.45843 0.46240 Eigenvalues --- 0.46496 0.47004 0.47204 0.47540 0.48020 Eigenvalues --- 0.48736 0.49151 0.50286 0.51722 0.53345 Eigenvalues --- 0.53540 0.54152 0.55454 0.56380 0.60870 Eigenvalues --- 0.64613 0.69441 1.29505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-9.62871632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79766260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91094 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11044 0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20437 -0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12136 -0.00000 0.00000 -0.00001 -0.00001 3.12135 D3 0.00730 0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11141 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 0.00000 0.00000 -0.00001 -0.00001 1.21176 D6 -0.90988 -0.00000 0.00000 -0.00001 -0.00001 -0.90989 D7 -3.00710 0.00000 0.00000 -0.00001 -0.00001 -3.00711 D8 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 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0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 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 0.000040 0.000004 NO Predicted change in Energy=-3.222521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941673 6.658595 2 9 0 -2.021696 10.798226 2.891783 3 9 0 2.340153 9.548751 -0.065744 4 8 0 1.107776 8.410806 4.429556 5 7 0 1.137129 11.162250 5.060785 6 7 0 2.176249 10.890413 5.875296 7 7 0 2.718769 12.534266 4.423065 8 7 0 -0.480997 7.355516 6.489422 9 7 0 3.709333 4.232339 12.048015 10 6 0 3.097584 11.737406 5.457422 11 6 0 1.479997 12.138104 4.199629 12 6 0 -0.086314 10.389865 5.134535 13 6 0 -0.045583 9.171308 4.177167 14 6 0 -1.328657 8.303236 4.362004 15 6 0 -1.298331 7.074214 3.443598 16 6 0 -1.460457 7.856830 5.794845 17 6 0 -2.194793 7.253660 8.031963 18 6 0 -0.875203 7.013573 7.768237 19 6 0 2.936698 4.705277 11.327131 20 6 0 0.108123 6.427775 8.697544 21 6 0 -0.141874 6.379955 10.075013 22 6 0 0.780134 5.813300 10.940730 23 6 0 1.975533 5.291981 10.432134 24 6 0 2.241583 5.342735 9.059773 25 6 0 1.310165 5.908462 8.201743 26 6 0 0.055292 9.666599 2.739411 27 6 0 1.169644 9.361766 1.958929 28 6 0 1.256981 9.855260 0.666159 29 6 0 0.273912 10.652384 0.102188 30 6 0 -0.842610 10.962902 0.872028 31 6 0 -0.929583 10.468181 2.162359 32 1 0 4.074032 11.786681 5.917631 33 1 0 0.802451 12.521180 3.448689 34 1 0 0.991274 7.991007 5.300420 35 1 0 -2.195762 8.921227 4.114658 36 1 0 -2.751488 7.047842 8.934001 37 1 0 -1.055140 6.803895 10.478663 38 1 0 0.585964 5.779317 12.006701 39 1 0 3.170552 4.938173 8.674152 40 1 0 1.505565 5.945754 7.136346 41 1 0 1.963368 8.748343 2.365249 42 1 0 0.385677 11.017530 -0.911558 43 1 0 -1.644742 11.582289 0.488377 44 1 0 -0.932467 11.037364 4.898128 45 1 0 -0.174720 10.048375 6.167506 46 1 0 -0.408002 6.477758 3.652726 47 1 0 -2.184031 6.456669 3.607625 48 1 0 -1.277972 7.380593 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820226 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798061 0.000000 5 N 5.452994 3.849059 5.507445 2.823076 0.000000 6 N 5.976556 5.150980 6.092855 3.062719 1.347996 7 N 7.640064 5.275477 5.404262 4.426992 2.188767 8 N 2.555761 5.212390 7.465880 2.807291 4.376135 9 N 9.344698 12.640892 13.299701 9.070205 10.171592 10 C 7.251176 5.802722 5.989097 4.010250 2.081227 11 C 6.587538 3.970842 5.063400 3.752887 1.345897 12 C 4.073205 2.990384 5.799838 2.416510 1.448734 13 C 4.022447 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883573 2.439742 3.839578 15 C 3.722821 3.833539 5.628266 2.923686 5.025813 16 C 1.735085 4.170680 7.187053 2.960866 4.267564 17 C 1.717396 6.246227 9.560650 5.022279 5.933521 18 C 2.539891 6.278363 8.839507 4.126894 5.347082 19 C 8.189898 11.526699 12.394059 8.040674 9.175948 20 C 3.985000 7.572571 9.566486 4.811178 6.058062 21 C 4.697757 8.640234 10.910393 6.128390 7.046181 22 C 6.072624 9.873463 11.727306 7.017818 7.956912 23 C 6.756356 10.156450 11.333953 6.819899 8.000898 24 C 6.293371 9.272649 10.048648 5.668993 7.146920 25 C 4.977361 7.950268 9.091970 4.531234 6.123548 26 C 5.238769 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574845 4.073366 1.342718 4.033840 4.586429 29 C 7.798155 3.615651 2.348522 4.944301 5.058932 30 C 6.863505 2.344520 3.606829 4.793037 4.637327 31 C 5.543794 1.354142 4.062138 3.677473 3.626831 32 H 8.053022 6.876824 6.619324 4.733875 3.122419 33 H 6.741888 3.354775 4.852947 4.236803 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183627 35 H 2.831890 2.246964 6.200328 3.357537 4.126198 36 H 2.453791 7.148872 10.638363 6.086183 6.859409 37 H 4.418926 8.628421 11.412570 6.622089 7.290726 38 H 6.772907 10.727118 12.768310 8.038044 8.804856 39 H 7.120562 9.733213 9.916288 5.859250 7.478660 40 H 4.917204 7.348767 8.096186 3.682585 5.626325 41 H 6.584178 4.512206 2.586957 2.259941 3.711541 42 H 8.830680 4.506544 2.587024 5.986980 6.021172 43 H 7.284445 2.556015 4.507961 5.759128 5.368627 44 H 4.099403 2.295436 6.129113 3.358713 2.079731 45 H 3.528904 3.834574 6.740001 2.710516 2.046093 46 H 4.207810 4.674343 5.550709 2.576377 5.129768 47 H 3.481415 4.403170 6.597185 3.915382 5.940057 48 H 4.618346 3.532677 4.883506 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464706 6.428669 0.000000 9 N 9.207755 11.315613 7.629618 0.000000 10 C 1.319421 1.359553 5.750845 10.006807 0.000000 11 C 2.202126 1.319630 5.653476 11.360820 2.087867 12 C 2.432790 3.601824 3.346455 10.005912 3.472366 13 C 3.282606 4.360228 2.972072 10.022129 4.254810 14 C 4.611714 5.855510 2.478428 10.051284 5.708333 15 C 5.705194 6.848986 3.166103 10.353210 6.717507 16 C 4.736532 6.420757 1.301190 8.886271 5.995704 17 C 6.081381 8.065484 2.308009 7.753436 7.398749 18 C 5.284361 7.388156 1.381192 6.860739 6.590712 19 C 8.279896 10.440627 6.489055 1.157718 9.161342 20 C 5.670746 7.897840 2.466489 5.386494 6.901263 21 C 6.584493 8.831950 3.731378 4.830817 7.779364 22 C 7.306492 9.560839 4.876784 3.507953 8.398348 23 C 7.221323 9.439916 5.083080 2.596146 8.218896 24 C 6.397022 8.569999 4.250933 3.509539 7.389281 25 C 5.566174 7.756536 2.869542 4.833136 6.686011 26 C 3.978688 4.260553 4.437487 11.381270 4.575081 27 C 4.322956 4.305404 5.222549 11.599600 4.647588 28 C 5.389963 4.840272 6.571124 12.929730 5.466854 29 C 6.083118 5.309310 7.227447 13.990064 6.150522 30 C 5.843925 5.269010 6.685740 13.817502 6.095148 31 C 4.859051 4.763399 5.349148 12.575034 5.355973 32 H 2.099207 2.151593 6.380474 9.735640 1.080589 33 H 3.230348 2.149850 6.130039 12.292407 3.149118 34 H 3.184526 4.939149 1.996286 8.188130 4.300778 35 H 5.108036 6.107519 3.321351 10.945044 6.144379 36 H 6.957271 8.965105 3.350487 7.704957 8.263791 37 H 6.952157 9.151492 4.067919 5.637018 8.172973 38 H 8.139191 10.377366 5.836366 3.485726 9.203266 39 H 6.652172 8.716449 4.893915 3.488760 7.522116 40 H 5.146817 7.227881 2.520391 5.649503 6.236709 41 H 4.117549 4.374752 4.992363 10.825832 4.447750 42 H 7.020235 6.016810 8.302769 15.001202 6.959638 43 H 6.640600 5.952164 7.431854 14.707588 6.870599 44 H 3.261988 3.974660 4.036340 10.907592 4.128459 45 H 2.514254 4.194640 2.729271 9.137425 3.750335 46 H 5.575813 6.859402 2.970291 9.616404 6.573427 47 H 6.619098 7.851087 3.465978 10.531836 7.694374 48 H 6.029978 6.829787 4.171016 11.311898 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550191 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483372 17 C 7.214476 4.761990 4.812061 3.914128 4.678562 18 C 6.674035 4.354087 4.270816 3.670323 4.345712 19 C 10.400489 8.933161 8.942115 8.924771 9.257290 20 C 7.397373 5.332072 5.290029 4.937468 5.477220 21 C 8.384920 6.363237 6.525758 6.143772 6.767204 22 C 9.270134 7.443626 7.596302 7.343460 7.881428 23 C 9.271412 7.635718 7.632739 7.538687 7.920491 24 C 8.389162 6.804418 6.612786 6.601531 6.860789 25 C 7.406362 5.607217 5.355505 5.238503 5.550061 26 C 3.204740 2.505950 1.524018 2.531182 3.008094 27 C 3.581216 3.566356 2.536460 3.624468 3.678048 28 C 4.212662 4.696449 3.806788 4.770071 4.688070 29 C 4.522281 5.052049 4.347541 5.121793 5.142010 30 C 4.224753 4.366844 3.843046 4.414748 4.684287 31 C 3.570040 3.090480 2.553974 3.112023 3.646444 32 H 3.131142 4.457894 5.180794 6.613881 7.562438 33 H 1.081539 2.859106 3.531499 4.813192 5.838043 34 H 4.318449 2.635002 1.931290 2.521942 3.087165 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138213 5.719109 5.870137 4.950113 5.679515 37 H 8.620149 6.508264 6.806813 6.303677 7.044455 38 H 10.108602 8.302757 8.556054 8.275103 8.863073 39 H 8.643977 7.270282 6.963177 7.082453 7.203630 40 H 6.853478 5.127519 4.644029 4.613839 4.771964 41 H 3.884466 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096883 5.430436 6.173880 6.111710 43 H 4.883269 5.043546 4.687996 5.084987 5.401488 44 H 2.742173 1.091383 2.188266 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991924 4.195690 2.767959 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240165 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758074 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327930 6.781749 27 C 4.888407 7.255708 6.591166 10.609834 7.425905 28 C 6.138535 8.540382 7.941089 11.958264 8.807421 29 C 6.574915 8.973693 8.563277 12.979131 9.578880 30 C 5.853508 8.176280 7.947072 12.757359 9.094502 31 C 4.505101 6.810738 6.585069 11.495748 7.753087 32 H 6.788916 8.019779 7.120549 8.983456 7.223172 33 H 5.690463 7.598463 7.197690 11.301026 8.072308 34 H 2.504685 4.260990 3.244878 7.134559 3.842408 35 H 2.120529 4.257471 4.328008 9.804904 5.703335 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817790 2.736318 2.724473 4.588993 2.160331 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673430 3.405573 40 H 3.774801 4.025593 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879730 6.994635 42 H 7.640293 10.040523 9.641593 14.004919 10.652592 43 H 6.486263 8.714658 8.629120 13.629434 9.850481 44 H 3.346442 5.072554 4.942842 9.818240 6.063555 45 H 2.568047 3.920118 3.501861 8.053033 4.426040 46 H 2.756478 4.792949 4.176458 8.557172 5.071397 47 H 2.695912 4.495562 4.397029 9.427619 5.582300 48 H 3.437557 5.712118 5.400466 10.232194 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040644 9.090376 9.055529 7.963833 6.747990 27 C 8.745404 9.665199 9.434396 8.229438 7.135670 28 C 10.127244 11.051317 10.803430 9.580452 8.506766 29 C 10.857429 11.880529 11.761685 10.597284 9.443591 30 C 10.304823 11.424992 11.467210 10.398927 9.160051 31 C 8.941150 10.082204 10.179486 9.159738 7.891873 32 H 8.018128 8.471278 8.183249 7.399686 6.885461 33 H 9.083753 10.056183 10.119583 9.224177 8.159493 34 H 5.164906 6.049800 5.881156 4.765432 3.585576 35 H 6.797231 8.069103 8.395334 7.546509 6.170295 36 H 2.925417 4.245398 5.260436 5.277686 4.281520 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335572 9.140754 8.776173 7.516130 6.523516 42 H 11.936924 12.950534 12.805815 11.622182 10.488542 43 H 11.010290 12.182484 12.310673 11.291784 10.020968 44 H 7.008326 8.169264 8.490649 7.734512 6.499915 45 H 5.359757 6.452229 6.740469 6.028828 4.845810 46 H 6.428542 7.414051 7.283384 6.127375 4.895891 47 H 6.782580 7.935655 8.076657 7.110050 5.797918 48 H 7.827484 8.928384 8.918397 7.807363 6.525338 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476040 6.264513 7.038957 7.092961 33 H 3.034790 3.512280 3.880232 3.869214 3.431273 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020846 4.968501 5.019573 4.063756 36 H 7.287582 8.329535 9.607634 10.007332 9.163347 37 H 8.326112 9.169418 10.532898 11.146680 10.470432 38 H 10.063560 10.683274 12.069443 12.867074 12.364923 39 H 8.202683 8.286497 9.589965 10.701462 10.643118 40 H 5.939783 6.211895 7.563686 8.552702 8.362260 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349252 3.698029 4.806170 5.522575 5.295062 47 H 4.008992 4.733384 5.660672 5.994465 5.439581 48 H 2.668671 3.179044 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928639 4.897656 0.000000 35 H 2.794235 7.125438 4.732067 3.525414 0.000000 36 H 7.802128 8.839842 8.525055 5.301013 5.200430 37 H 9.088656 8.481719 9.249785 5.693087 6.803284 38 H 11.008787 9.237522 10.896750 7.073192 8.938341 39 H 9.476051 7.437522 9.508699 5.044909 8.090181 40 H 7.150024 6.496054 7.571619 2.796101 5.628842 41 H 3.371672 5.128920 4.093394 3.183356 4.515383 42 H 3.388312 7.799576 4.631027 6.936517 6.026704 43 H 2.134222 7.888153 3.953949 6.557564 4.531533 44 H 2.794353 5.163903 2.704168 3.625315 2.586074 45 H 4.097226 4.597395 3.802840 2.518758 3.093422 46 H 4.291470 7.307741 6.166828 2.638710 3.062680 47 H 4.444622 8.538648 6.761851 3.911817 2.516201 48 H 3.115903 7.775870 5.644763 3.736526 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291962 4.959199 4.300407 0.000000 40 H 4.750649 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872415 10.181844 7.468396 5.552248 42 H 11.069565 12.229791 13.941320 11.687598 9.578404 43 H 9.649594 11.089927 13.089015 11.590438 9.267711 44 H 5.959312 7.005688 8.971315 8.263973 6.072735 45 H 4.826637 5.466979 7.273217 6.602142 4.538007 46 H 5.805927 6.864296 8.441841 6.355398 4.010034 47 H 5.389042 6.971809 8.869957 7.526425 5.130889 48 H 6.710900 8.106940 9.920522 8.073312 5.681907 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526549 6.486305 6.131792 4.755637 4.373538 47 H 4.898590 6.915770 6.024328 4.920831 4.846718 48 H 3.518229 5.189466 4.628741 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460441366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000017 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3588 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2599. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3497 3419. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000052 -0.000003648 -0.000001702 2 9 -0.000001082 -0.000001581 -0.000000366 3 9 0.000001541 0.000003784 0.000001313 4 8 0.000000603 0.000001180 0.000000295 5 7 -0.000002490 0.000000900 0.000001181 6 7 -0.000002632 0.000001831 0.000001572 7 7 -0.000003688 0.000002786 0.000002478 8 7 0.000000825 -0.000001339 -0.000000599 9 7 0.000001260 0.000001199 0.000000264 10 6 -0.000002984 0.000002604 0.000002393 11 6 -0.000003070 0.000001481 0.000001518 12 6 -0.000001679 -0.000000060 0.000000481 13 6 0.000000216 -0.000000152 0.000000057 14 6 0.000000675 -0.000001305 -0.000000873 15 6 0.000002380 -0.000000994 -0.000001313 16 6 0.000000275 -0.000001862 -0.000001078 17 6 0.000000129 -0.000003430 -0.000001584 18 6 0.000000397 -0.000001829 -0.000001091 19 6 0.000001041 0.000000772 0.000000050 20 6 0.000000477 -0.000001231 -0.000000778 21 6 -0.000000059 -0.000001899 -0.000000830 22 6 -0.000000076 -0.000001214 -0.000000550 23 6 0.000000894 0.000000040 -0.000000281 24 6 0.000001512 0.000000771 -0.000000407 25 6 0.000001409 0.000000026 -0.000000403 26 6 0.000000146 0.000000695 0.000000249 27 6 0.000000749 0.000001967 0.000000692 28 6 0.000001056 0.000002421 0.000000709 29 6 0.000000324 0.000001668 0.000000729 30 6 -0.000000298 0.000000297 0.000000222 31 6 -0.000000306 -0.000000238 -0.000000048 32 1 -0.000003444 0.000003591 0.000002848 33 1 -0.000003070 0.000001084 0.000001543 34 1 0.000000584 0.000000683 0.000000137 35 1 0.000000240 -0.000002114 -0.000001093 36 1 -0.000000174 -0.000004227 -0.000001906 37 1 -0.000000631 -0.000002990 -0.000001201 38 1 -0.000000363 -0.000001828 -0.000000735 39 1 0.000002101 0.000001779 0.000000163 40 1 0.000001801 0.000000612 -0.000000260 41 1 0.000001222 0.000002616 0.000000845 42 1 0.000000522 0.000002093 0.000000799 43 1 -0.000000712 -0.000000389 0.000000041 44 1 -0.000002210 -0.000001130 0.000000254 45 1 -0.000001936 -0.000000737 0.000000220 46 1 0.000002923 -0.000000160 -0.000000984 47 1 0.000002976 -0.000001900 -0.000001836 48 1 0.000002573 -0.000000623 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000052 Search for a local minimum. Step number 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 96 105 108 110 112 184 DE= 4.55D-12 DEPred=-3.22D-11 R=-1.41D-01 Trust test=-1.41D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00179 0.00219 0.00367 0.00407 0.00458 Eigenvalues --- 0.00725 0.00935 0.00982 0.01412 0.01614 Eigenvalues --- 0.01710 0.01820 0.01895 0.02040 0.02107 Eigenvalues --- 0.02150 0.02153 0.02182 0.02189 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02237 0.02256 Eigenvalues --- 0.02270 0.02289 0.02301 0.02354 0.02411 Eigenvalues --- 0.02516 0.02840 0.03565 0.04512 0.04664 Eigenvalues --- 0.04794 0.05165 0.05212 0.05449 0.05563 Eigenvalues --- 0.05674 0.05846 0.06613 0.06895 0.07287 Eigenvalues --- 0.07613 0.08563 0.08874 0.09558 0.12379 Eigenvalues --- 0.14975 0.15396 0.15672 0.15757 0.15904 Eigenvalues --- 0.15947 0.15963 0.15996 0.15996 0.16004 Eigenvalues --- 0.16014 0.16026 0.16179 0.17096 0.17743 Eigenvalues --- 0.18771 0.19874 0.20789 0.22007 0.22131 Eigenvalues --- 0.22807 0.22856 0.23033 0.23868 0.24224 Eigenvalues --- 0.24450 0.24549 0.24682 0.24891 0.24973 Eigenvalues --- 0.25257 0.25693 0.25959 0.26751 0.28221 Eigenvalues --- 0.28618 0.29395 0.29970 0.30487 0.31926 Eigenvalues --- 0.33171 0.34046 0.34170 0.34529 0.34617 Eigenvalues --- 0.34646 0.34924 0.35090 0.35221 0.35441 Eigenvalues --- 0.35495 0.35502 0.35559 0.35576 0.35657 Eigenvalues --- 0.35733 0.35942 0.36311 0.36786 0.36944 Eigenvalues --- 0.38894 0.39262 0.41173 0.42536 0.42917 Eigenvalues --- 0.43445 0.43875 0.45430 0.45840 0.46236 Eigenvalues --- 0.46561 0.47019 0.47144 0.47598 0.48028 Eigenvalues --- 0.48822 0.49212 0.50170 0.51727 0.53354 Eigenvalues --- 0.53798 0.54145 0.55548 0.56521 0.60989 Eigenvalues --- 0.64719 0.68996 1.29364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.26660636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78517891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -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 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.211332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962863 7.941701 6.658604 2 9 0 -2.021702 10.798211 2.891774 3 9 0 2.340165 9.548760 -0.065736 4 8 0 1.107783 8.410819 4.429565 5 7 0 1.137113 11.162264 5.060787 6 7 0 2.176233 10.890437 5.875302 7 7 0 2.718745 12.534289 4.423068 8 7 0 -0.480994 7.355507 6.489419 9 7 0 3.709323 4.232300 12.048003 10 6 0 3.097563 11.737434 5.457429 11 6 0 1.479977 12.138118 4.199629 12 6 0 -0.086325 10.389871 5.134535 13 6 0 -0.045581 9.171312 4.177169 14 6 0 -1.328650 8.303231 4.362003 15 6 0 -1.298309 7.074207 3.443600 16 6 0 -1.460452 7.856830 5.794845 17 6 0 -2.194783 7.253685 8.031971 18 6 0 -0.875197 7.013579 7.768238 19 6 0 2.936689 4.705247 11.327122 20 6 0 0.108125 6.427772 8.697543 21 6 0 -0.141852 6.379991 10.075017 22 6 0 0.780152 5.813327 10.940732 23 6 0 1.975528 5.291960 10.432128 24 6 0 2.241558 5.342675 9.059761 25 6 0 1.310144 5.908412 8.201734 26 6 0 0.055296 9.666600 2.739412 27 6 0 1.169652 9.361773 1.958934 28 6 0 1.256990 9.855263 0.666163 29 6 0 0.273916 10.652379 0.102187 30 6 0 -0.842611 10.962890 0.872022 31 6 0 -0.929583 10.468172 2.162354 32 1 0 4.074010 11.786718 5.917642 33 1 0 0.802431 12.521187 3.448685 34 1 0 0.991277 7.991012 5.300425 35 1 0 -2.195758 8.921214 4.114650 36 1 0 -2.751475 7.047879 8.934014 37 1 0 -1.055098 6.803969 10.478671 38 1 0 0.585999 5.779374 12.006707 39 1 0 3.170508 4.938076 8.674134 40 1 0 1.505526 5.945674 7.136333 41 1 0 1.963380 8.748356 2.365258 42 1 0 0.385681 11.017523 -0.911560 43 1 0 -1.644747 11.582270 0.488367 44 1 0 -0.932481 11.037363 4.898122 45 1 0 -0.174733 10.048382 6.167506 46 1 0 -0.407975 6.477760 3.652733 47 1 0 -2.184003 6.456653 3.607628 48 1 0 -1.277952 7.380582 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820211 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664637 4.225886 4.798063 0.000000 5 N 5.452967 3.849060 5.507447 2.823075 0.000000 6 N 5.976530 5.150980 6.092857 3.062719 1.347996 7 N 7.640037 5.275478 5.404264 4.426991 2.188767 8 N 2.555762 5.212393 7.465880 2.807293 4.376147 9 N 9.344696 12.640900 13.299701 9.070206 10.171620 10 C 7.251150 5.802723 5.989099 4.010249 2.081228 11 C 6.587511 3.970842 5.063402 3.752886 1.345897 12 C 4.073180 2.990384 5.799840 2.416510 1.448734 13 C 4.022437 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977720 5.883572 2.439743 3.839578 15 C 3.722839 3.833538 5.628264 2.923686 5.025812 16 C 1.735085 4.170677 7.187054 2.960866 4.267562 17 C 1.717396 6.246218 9.560648 5.022274 5.933503 18 C 2.539891 6.278361 8.839506 4.126891 5.347081 19 C 8.189897 11.526706 12.394059 8.040675 9.175974 20 C 3.984999 7.572572 9.566485 4.811178 6.058071 21 C 4.697757 8.640225 10.910380 6.128375 7.046162 22 C 6.072623 9.873458 11.727295 7.017806 7.956902 23 C 6.756354 10.156455 11.333952 6.819899 8.000920 24 C 6.293368 9.272664 10.048660 5.669009 7.146971 25 C 4.977358 7.950283 9.091983 4.531253 6.123598 26 C 5.238762 2.370164 3.619858 2.354003 2.965826 27 C 6.417257 3.621917 2.346136 2.648048 3.586687 28 C 7.574842 4.073366 1.342717 4.033842 4.586431 29 C 7.798149 3.615651 2.348522 4.944303 5.058934 30 C 6.863497 2.344520 3.606829 4.793038 4.637328 31 C 5.543784 1.354142 4.062138 3.677473 3.626832 32 H 8.052997 6.876824 6.619326 4.733874 3.122419 33 H 6.741862 3.354775 4.852949 4.236802 2.134843 34 H 4.181184 4.770744 5.748197 0.973760 3.183635 35 H 2.831889 2.246962 6.200326 3.357537 4.126198 36 H 2.453792 7.148862 10.638361 6.086176 6.859386 37 H 4.418927 8.628401 11.412547 6.622063 7.290679 38 H 6.772908 10.727107 12.768291 8.038025 8.804830 39 H 7.120559 9.733237 9.916310 5.859279 7.478736 40 H 4.917199 7.348791 8.096212 3.682626 5.626405 41 H 6.584176 4.512205 2.586957 2.259942 3.711542 42 H 8.830674 4.506544 2.587024 5.986982 6.021174 43 H 7.284435 2.556014 4.507962 5.759128 5.368629 44 H 4.099374 2.295436 6.129114 3.358713 2.079730 45 H 3.528874 3.834573 6.740003 2.710517 2.046094 46 H 4.207830 4.674341 5.550705 2.576374 5.129765 47 H 3.481442 4.403171 6.597184 3.915380 5.940056 48 H 4.618361 3.532676 4.883506 3.300184 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464720 6.428680 0.000000 9 N 9.207790 11.315649 7.629616 0.000000 10 C 1.319421 1.359553 5.750858 10.006846 0.000000 11 C 2.202126 1.319630 5.653487 11.360850 2.087868 12 C 2.432790 3.601824 3.346467 10.005932 3.472367 13 C 3.282606 4.360227 2.972076 10.022134 4.254809 14 C 4.611714 5.855509 2.478427 10.051281 5.708333 15 C 5.705193 6.848984 3.166093 10.353191 6.717506 16 C 4.736531 6.420755 1.301190 8.886269 5.995702 17 C 6.081362 8.065465 2.308009 7.753435 7.398730 18 C 5.284360 7.388155 1.381191 6.860738 6.590711 19 C 8.279928 10.440659 6.489053 1.157718 9.161377 20 C 5.670758 7.897850 2.466488 5.386493 6.901275 21 C 6.584470 8.831927 3.731375 4.830818 7.779340 22 C 7.306481 9.560827 4.876781 3.507953 8.398336 23 C 7.221350 9.439942 5.083078 2.596146 8.218925 24 C 6.397085 8.570061 4.250934 3.509539 7.389349 25 C 5.566235 7.756593 2.869544 4.833136 6.686074 26 C 3.978688 4.260551 4.437489 11.381274 4.575080 27 C 4.322957 4.305404 5.222551 11.599602 4.647588 28 C 5.389965 4.840274 6.571125 12.929731 5.466856 29 C 6.083119 5.309312 7.227447 13.990067 6.150524 30 C 5.843927 5.269011 6.685741 13.817507 6.095149 31 C 4.859052 4.763399 5.349150 12.575039 5.355973 32 H 2.099207 2.151594 6.380487 9.735685 1.080589 33 H 3.230348 2.149850 6.130048 12.292434 3.149119 34 H 3.184536 4.939157 1.996286 8.188132 4.300787 35 H 5.108036 6.107518 3.321353 10.945044 6.144379 36 H 6.957246 8.965079 3.350487 7.704954 8.263766 37 H 6.952102 9.151437 4.067914 5.637020 8.172916 38 H 8.139161 10.377334 5.836363 3.485727 9.203232 39 H 6.652266 8.716542 4.893917 3.488759 7.522219 40 H 5.146914 7.227971 2.520395 5.649502 6.236809 41 H 4.117551 4.374751 4.992364 10.825832 4.447750 42 H 7.020237 6.016812 8.302769 15.001205 6.959641 43 H 6.640601 5.952165 7.431855 14.707594 6.870601 44 H 3.261988 3.974659 4.036351 10.907613 4.128459 45 H 2.514255 4.194641 2.729286 9.137449 3.750337 46 H 5.575810 6.859398 2.970279 9.616382 6.573423 47 H 6.619097 7.851086 3.465962 10.531807 7.694372 48 H 6.029980 6.829787 4.171008 11.311880 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956439 2.519246 1.506546 2.483373 17 C 7.214457 4.761974 4.812054 3.914128 4.678571 18 C 6.674033 4.354086 4.270814 3.670321 4.345710 19 C 10.400516 8.933180 8.942119 8.924768 9.257273 20 C 7.397382 5.332079 5.290030 4.937466 5.477212 21 C 8.384900 6.363222 6.525746 6.143767 6.767201 22 C 9.270124 7.443619 7.596294 7.343455 7.881421 23 C 9.271434 7.635734 7.632743 7.538684 7.920476 24 C 8.389215 6.804456 6.612803 6.601530 6.860767 25 C 7.406411 5.607255 5.355523 5.238504 5.550040 26 C 3.204738 2.505951 1.524018 2.531182 3.008095 27 C 3.581215 3.566357 2.536461 3.624468 3.678047 28 C 4.212663 4.696450 3.806789 4.770070 4.688069 29 C 4.522282 5.052050 4.347542 5.121792 5.142009 30 C 4.224754 4.366845 3.843047 4.414747 4.684286 31 C 3.570040 3.090481 2.553975 3.112022 3.646444 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531497 4.813191 5.838041 34 H 4.318456 2.635008 1.931291 2.521939 3.087156 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138189 5.719089 5.870129 4.950114 5.679527 37 H 8.620100 6.508226 6.806789 6.303670 7.044459 38 H 10.108575 8.302738 8.556039 8.275097 8.863069 39 H 8.644055 7.270336 6.963204 7.082454 7.203601 40 H 6.853557 5.127580 4.644063 4.613842 4.771934 41 H 3.884466 3.816379 2.738217 3.875898 3.821546 42 H 5.345790 6.096884 5.430437 6.173879 6.111709 43 H 4.883271 5.043547 4.687996 5.084985 5.401487 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991920 4.195688 2.767956 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240167 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025211 2.502091 3.721552 1.400788 22 C 5.972969 4.402926 3.774321 2.455156 2.420962 23 C 6.315767 5.196211 4.264612 1.438429 2.790349 24 C 5.539452 4.938566 3.764852 2.455698 2.420779 25 C 4.155195 3.758070 2.486972 3.723078 1.400146 26 C 3.861144 6.236682 5.761374 10.327934 6.781749 27 C 4.888407 7.255704 6.591164 10.609836 7.425905 28 C 6.138535 8.540379 7.941087 11.958266 8.807421 29 C 6.574914 8.973689 8.563275 12.979134 9.578880 30 C 5.853506 8.176274 7.947070 12.757364 9.094503 31 C 4.505100 6.810732 6.585067 11.495753 7.753088 32 H 6.788915 8.019759 7.120548 8.983496 7.223184 33 H 5.690460 7.598445 7.197688 11.301050 8.072315 34 H 2.504682 4.260983 3.244874 7.134561 3.842407 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736324 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878841 4.636388 2.673430 3.405574 40 H 3.774803 4.025587 2.684692 4.598870 2.150006 41 H 4.927424 7.185819 6.345011 9.879730 6.994635 42 H 7.640292 10.040519 9.641591 14.004921 10.652592 43 H 6.486261 8.714652 8.629117 13.629439 9.850481 44 H 3.346439 5.072537 4.942842 9.818259 6.063562 45 H 2.568045 3.920098 3.501860 8.053055 4.426050 46 H 2.756481 4.792961 4.176456 8.557151 5.071387 47 H 2.695911 4.495574 4.397023 9.427592 5.582286 48 H 3.437557 5.712125 5.400464 10.232179 6.522799 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040633 9.090367 9.055531 7.963848 6.748006 27 C 8.745392 9.665189 9.434397 8.229452 7.135685 28 C 10.127232 11.051307 10.803431 9.580465 8.506779 29 C 10.857418 11.880520 11.761686 10.597297 9.443604 30 C 10.304812 11.424985 11.467214 10.398941 9.160065 31 C 8.941140 10.082197 10.179490 9.159753 7.891888 32 H 8.018102 8.471264 8.183281 7.399762 6.885529 33 H 9.083734 10.056174 10.119602 9.224222 8.159536 34 H 5.164891 6.049789 5.881157 4.765448 3.585596 35 H 6.797229 8.069101 8.395335 7.546511 6.170298 36 H 2.925422 4.245400 5.260433 5.277680 4.281514 37 H 1.084764 2.136122 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335559 9.140742 8.776173 7.516143 6.523531 42 H 11.936912 12.950524 12.805817 11.622195 10.488555 43 H 11.010280 12.182478 12.310677 11.291798 10.020982 44 H 7.008313 8.169259 8.490665 7.734547 6.499950 45 H 5.359741 6.452223 6.740488 6.028871 4.845854 46 H 6.428539 7.414044 7.283365 6.127348 4.895866 47 H 6.782579 7.935647 8.076633 7.110013 5.797882 48 H 7.827481 8.928377 8.918383 7.807343 6.525321 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476040 6.264515 7.038959 7.092963 33 H 3.034789 3.512279 3.880233 3.869215 3.431274 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741190 4.020844 4.968499 5.019570 4.063753 36 H 7.287576 8.329532 9.607631 10.007327 9.163340 37 H 8.326090 9.169395 10.532876 11.146658 10.470410 38 H 10.063545 10.683257 12.069426 12.867058 12.364909 39 H 8.202708 8.286521 9.589989 10.701485 10.643142 40 H 5.939813 6.211925 7.563714 8.552728 8.362284 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349250 3.698025 4.806166 5.522571 5.295059 47 H 4.008993 4.733384 5.660672 5.994465 5.439582 48 H 2.668673 3.179045 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978152 4.163943 0.000000 34 H 4.435483 4.928649 4.897661 0.000000 35 H 2.794233 7.125438 4.732066 3.525412 0.000000 36 H 7.802120 8.839815 8.525032 5.301006 5.200431 37 H 9.088634 8.481658 9.249740 5.693063 6.803279 38 H 11.008774 9.237484 10.896725 7.073176 8.938338 39 H 9.476075 7.437638 9.508768 5.044936 8.090185 40 H 7.150050 6.496161 7.571688 2.796144 5.628847 41 H 3.371672 5.128921 4.093393 3.183356 4.515382 42 H 3.388311 7.799578 4.631029 6.936517 6.026701 43 H 2.134222 7.888155 3.953951 6.557564 4.531529 44 H 2.794353 5.163903 2.704167 3.625319 2.586075 45 H 4.097226 4.597397 3.802840 2.518766 3.093423 46 H 4.291467 7.307737 6.166824 2.638698 3.062679 47 H 4.444623 8.538646 6.761851 3.911805 2.516202 48 H 3.115903 7.775871 5.644764 3.736520 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307195 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291954 4.959200 4.300408 0.000000 40 H 4.750639 4.297057 4.959206 2.480373 0.000000 41 H 8.262568 8.872391 10.181825 7.468421 5.552280 42 H 11.069560 12.229769 13.941304 11.687620 9.578428 43 H 9.649586 11.089906 13.089002 11.590460 9.267734 44 H 5.959291 7.005654 8.971299 8.264023 6.072789 45 H 4.826613 5.466938 7.273199 6.602201 4.538074 46 H 5.805942 6.864300 8.441837 6.355363 4.009997 47 H 5.389059 6.971821 8.869957 7.526377 5.130837 48 H 6.710910 8.106942 9.920518 8.073288 5.681883 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526545 6.486301 6.131789 4.755636 4.373537 47 H 4.898589 6.915770 6.024329 4.920832 4.846716 48 H 3.518230 5.189466 4.628740 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459402193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000001 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000001 -0.000003704 -0.000001756 2 9 -0.000001046 -0.000001522 -0.000000401 3 9 0.000001601 0.000003766 0.000001261 4 8 0.000000622 0.000001171 0.000000193 5 7 -0.000002292 0.000000911 0.000001265 6 7 -0.000002622 0.000001645 0.000001633 7 7 -0.000003430 0.000002705 0.000002339 8 7 0.000000567 -0.000001059 -0.000000822 9 7 0.000001130 0.000001339 0.000000197 10 6 -0.000003408 0.000002810 0.000002301 11 6 -0.000002966 0.000001599 0.000001811 12 6 -0.000001710 -0.000000374 0.000000371 13 6 -0.000000115 0.000000073 -0.000000060 14 6 0.000000657 -0.000001353 -0.000000874 15 6 0.000002421 -0.000000949 -0.000001198 16 6 0.000000660 -0.000001912 -0.000001084 17 6 -0.000000042 -0.000003340 -0.000001617 18 6 0.000000440 -0.000001984 -0.000001012 19 6 0.000001074 0.000000658 -0.000000016 20 6 0.000000623 -0.000001298 -0.000000728 21 6 -0.000000052 -0.000001956 -0.000000937 22 6 0.000000256 -0.000001381 -0.000000713 23 6 0.000000890 0.000000073 -0.000000269 24 6 0.000001534 0.000000718 0.000000122 25 6 0.000001243 0.000000152 -0.000000401 26 6 0.000000118 0.000000533 0.000000307 27 6 0.000000837 0.000001967 0.000000643 28 6 0.000000905 0.000002466 0.000000938 29 6 0.000000426 0.000001626 0.000000620 30 6 -0.000000279 0.000000297 0.000000222 31 6 -0.000000429 -0.000000172 0.000000092 32 1 -0.000003499 0.000003592 0.000002778 33 1 -0.000003069 0.000001117 0.000001465 34 1 0.000000650 0.000000670 0.000000225 35 1 0.000000234 -0.000002103 -0.000001052 36 1 -0.000000149 -0.000004184 -0.000001953 37 1 -0.000000652 -0.000003019 -0.000001223 38 1 -0.000000344 -0.000001862 -0.000000759 39 1 0.000002057 0.000001844 0.000000202 40 1 0.000001787 0.000000664 -0.000000287 41 1 0.000001258 0.000002605 0.000000842 42 1 0.000000508 0.000002089 0.000000828 43 1 -0.000000701 -0.000000391 0.000000042 44 1 -0.000002298 -0.000001045 0.000000184 45 1 -0.000001801 -0.000000734 0.000000258 46 1 0.000002896 -0.000000182 -0.000001005 47 1 0.000002924 -0.000001940 -0.000001860 48 1 0.000002590 -0.000000627 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004184 RMS 0.000001583 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 0.000000049 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 96 105 108 110 112 185 DE= -6.82D-12 DEPred=-1.21D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00182 0.00225 0.00388 0.00432 0.00462 Eigenvalues --- 0.00726 0.00950 0.00982 0.01425 0.01612 Eigenvalues --- 0.01707 0.01821 0.01895 0.02040 0.02107 Eigenvalues --- 0.02150 0.02154 0.02182 0.02189 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02237 0.02256 Eigenvalues --- 0.02270 0.02290 0.02300 0.02364 0.02415 Eigenvalues --- 0.02516 0.02835 0.03566 0.04510 0.04654 Eigenvalues --- 0.04851 0.05161 0.05245 0.05464 0.05563 Eigenvalues --- 0.05675 0.05848 0.06629 0.06919 0.07285 Eigenvalues --- 0.07582 0.08554 0.08838 0.09555 0.12376 Eigenvalues --- 0.14980 0.15388 0.15672 0.15754 0.15904 Eigenvalues --- 0.15946 0.15968 0.15996 0.15997 0.16004 Eigenvalues --- 0.16013 0.16026 0.16179 0.17087 0.17756 Eigenvalues --- 0.18770 0.19876 0.20839 0.22006 0.22135 Eigenvalues --- 0.22809 0.22858 0.23129 0.23884 0.24205 Eigenvalues --- 0.24464 0.24552 0.24683 0.24890 0.24971 Eigenvalues --- 0.25258 0.25693 0.25974 0.26751 0.28254 Eigenvalues --- 0.28583 0.29399 0.29968 0.30486 0.31948 Eigenvalues --- 0.33183 0.34010 0.34188 0.34526 0.34603 Eigenvalues --- 0.34649 0.34875 0.35118 0.35210 0.35435 Eigenvalues --- 0.35497 0.35502 0.35562 0.35576 0.35658 Eigenvalues --- 0.35732 0.35950 0.36300 0.36802 0.36817 Eigenvalues --- 0.38739 0.39329 0.40996 0.42557 0.43058 Eigenvalues --- 0.43361 0.44157 0.45439 0.45847 0.46236 Eigenvalues --- 0.46522 0.47011 0.47174 0.47575 0.48029 Eigenvalues --- 0.48749 0.49198 0.50350 0.51744 0.53350 Eigenvalues --- 0.53654 0.54154 0.55492 0.56512 0.60905 Eigenvalues --- 0.64811 0.68936 1.29476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.92427518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82037377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 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2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 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0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.293857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962874 7.941673 6.658595 2 9 0 -2.021696 10.798225 2.891783 3 9 0 2.340153 9.548751 -0.065744 4 8 0 1.107777 8.410807 4.429557 5 7 0 1.137128 11.162251 5.060786 6 7 0 2.176248 10.890414 5.875297 7 7 0 2.718768 12.534267 4.423065 8 7 0 -0.480997 7.355516 6.489422 9 7 0 3.709333 4.232338 12.048015 10 6 0 3.097583 11.737407 5.457423 11 6 0 1.479997 12.138104 4.199629 12 6 0 -0.086315 10.389865 5.134536 13 6 0 -0.045583 9.171309 4.177167 14 6 0 -1.328657 8.303236 4.362004 15 6 0 -1.298330 7.074215 3.443597 16 6 0 -1.460457 7.856829 5.794845 17 6 0 -2.194793 7.253660 8.031963 18 6 0 -0.875203 7.013573 7.768237 19 6 0 2.936697 4.705277 11.327131 20 6 0 0.108123 6.427774 8.697544 21 6 0 -0.141873 6.379958 10.075013 22 6 0 0.780135 5.813303 10.940730 23 6 0 1.975533 5.291980 10.432134 24 6 0 2.241582 5.342731 9.059772 25 6 0 1.310164 5.908459 8.201743 26 6 0 0.055293 9.666599 2.739411 27 6 0 1.169644 9.361767 1.958929 28 6 0 1.256981 9.855260 0.666159 29 6 0 0.273912 10.652384 0.102188 30 6 0 -0.842610 10.962901 0.872027 31 6 0 -0.929583 10.468181 2.162359 32 1 0 4.074031 11.786682 5.917633 33 1 0 0.802450 12.521180 3.448689 34 1 0 0.991274 7.991007 5.300420 35 1 0 -2.195762 8.921226 4.114658 36 1 0 -2.751488 7.047842 8.934001 37 1 0 -1.055137 6.803901 10.478663 38 1 0 0.585966 5.779322 12.006701 39 1 0 3.170549 4.938167 8.674151 40 1 0 1.505562 5.945748 7.136345 41 1 0 1.963369 8.748343 2.365250 42 1 0 0.385676 11.017530 -0.911558 43 1 0 -1.644743 11.582288 0.488377 44 1 0 -0.932467 11.037364 4.898127 45 1 0 -0.174721 10.048376 6.167506 46 1 0 -0.408000 6.477760 3.652725 47 1 0 -2.184029 6.456668 3.607625 48 1 0 -1.277972 7.380594 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820226 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798061 0.000000 5 N 5.452993 3.849060 5.507445 2.823075 0.000000 6 N 5.976555 5.150980 6.092855 3.062719 1.347996 7 N 7.640063 5.275478 5.404263 4.426992 2.188767 8 N 2.555761 5.212390 7.465880 2.807291 4.376135 9 N 9.344697 12.640892 13.299701 9.070204 10.171592 10 C 7.251176 5.802723 5.989097 4.010250 2.081227 11 C 6.587537 3.970843 5.063401 3.752887 1.345897 12 C 4.073205 2.990384 5.799838 2.416510 1.448734 13 C 4.022447 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722822 3.833538 5.628265 2.923687 5.025813 16 C 1.735085 4.170679 7.187053 2.960866 4.267564 17 C 1.717396 6.246227 9.560650 5.022279 5.933521 18 C 2.539891 6.278363 8.839507 4.126894 5.347082 19 C 8.189898 11.526698 12.394059 8.040673 9.175949 20 C 3.985000 7.572571 9.566486 4.811178 6.058063 21 C 4.697757 8.640232 10.910392 6.128389 7.046179 22 C 6.072624 9.873462 11.727305 7.017817 7.956911 23 C 6.756355 10.156450 11.333953 6.819898 8.000898 24 C 6.293370 9.272650 10.048649 5.668994 7.146923 25 C 4.977361 7.950269 9.091971 4.531235 6.123551 26 C 5.238769 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574845 4.073366 1.342717 4.033840 4.586429 29 C 7.798154 3.615651 2.348522 4.944301 5.058933 30 C 6.863505 2.344520 3.606829 4.793037 4.637327 31 C 5.543794 1.354142 4.062138 3.677473 3.626832 32 H 8.053022 6.876824 6.619325 4.733874 3.122419 33 H 6.741888 3.354776 4.852947 4.236802 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183628 35 H 2.831891 2.246964 6.200328 3.357537 4.126198 36 H 2.453791 7.148872 10.638363 6.086183 6.859409 37 H 4.418926 8.628419 11.412568 6.622087 7.290722 38 H 6.772907 10.727116 12.768308 8.038042 8.804853 39 H 7.120562 9.733215 9.916289 5.859252 7.478664 40 H 4.917203 7.348768 8.096188 3.682588 5.626330 41 H 6.584178 4.512206 2.586957 2.259941 3.711541 42 H 8.830679 4.506544 2.587024 5.986981 6.021172 43 H 7.284445 2.556015 4.507962 5.759128 5.368628 44 H 4.099403 2.295436 6.129113 3.358713 2.079731 45 H 3.528904 3.834573 6.740002 2.710517 2.046093 46 H 4.207812 4.674342 5.550707 2.576377 5.129767 47 H 3.481416 4.403170 6.597184 3.915382 5.940056 48 H 4.618346 3.532675 4.883506 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464707 6.428669 0.000000 9 N 9.207756 11.315613 7.629617 0.000000 10 C 1.319421 1.359553 5.750845 10.006807 0.000000 11 C 2.202126 1.319630 5.653477 11.360820 2.087867 12 C 2.432790 3.601824 3.346456 10.005912 3.472366 13 C 3.282606 4.360228 2.972072 10.022129 4.254810 14 C 4.611714 5.855510 2.478428 10.051284 5.708333 15 C 5.705193 6.848985 3.166103 10.353210 6.717507 16 C 4.736532 6.420757 1.301190 8.886270 5.995704 17 C 6.081381 8.065484 2.308009 7.753436 7.398749 18 C 5.284361 7.388156 1.381191 6.860739 6.590712 19 C 8.279897 10.440627 6.489054 1.157718 9.161342 20 C 5.670747 7.897840 2.466489 5.386494 6.901264 21 C 6.584491 8.831948 3.731378 4.830817 7.779362 22 C 7.306490 9.560837 4.876783 3.507953 8.398346 23 C 7.221323 9.439916 5.083079 2.596146 8.218897 24 C 6.397025 8.570002 4.250933 3.509539 7.389284 25 C 5.566177 7.756539 2.869542 4.833136 6.686014 26 C 3.978687 4.260553 4.437487 11.381270 4.575080 27 C 4.322956 4.305404 5.222549 11.599600 4.647588 28 C 5.389964 4.840273 6.571124 12.929730 5.466855 29 C 6.083118 5.309311 7.227447 13.990064 6.150523 30 C 5.843926 5.269011 6.685740 13.817502 6.095148 31 C 4.859051 4.763399 5.349148 12.575033 5.355973 32 H 2.099207 2.151593 6.380475 9.735641 1.080589 33 H 3.230348 2.149850 6.130039 12.292407 3.149119 34 H 3.184526 4.939149 1.996286 8.188130 4.300778 35 H 5.108035 6.107518 3.321351 10.945044 6.144379 36 H 6.957271 8.965105 3.350487 7.704956 8.263791 37 H 6.952152 9.151487 4.067919 5.637018 8.172968 38 H 8.139188 10.377363 5.836366 3.485726 9.203262 39 H 6.652177 8.716454 4.893915 3.488760 7.522122 40 H 5.146823 7.227886 2.520391 5.649503 6.236716 41 H 4.117550 4.374751 4.992363 10.825832 4.447750 42 H 7.020235 6.016811 8.302769 15.001202 6.959639 43 H 6.640600 5.952165 7.431854 14.707587 6.870600 44 H 3.261988 3.974659 4.036341 10.907593 4.128459 45 H 2.514254 4.194641 2.729273 9.137426 3.750336 46 H 5.575812 6.859401 2.970292 9.616405 6.573426 47 H 6.619098 7.851087 3.465977 10.531834 7.694373 48 H 6.029979 6.829787 4.171016 11.311898 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214476 4.761990 4.812061 3.914128 4.678562 18 C 6.674035 4.354087 4.270816 3.670323 4.345713 19 C 10.400489 8.933162 8.942114 8.924771 9.257290 20 C 7.397374 5.332072 5.290029 4.937468 5.477221 21 C 8.384918 6.363235 6.525757 6.143771 6.767205 22 C 9.270132 7.443625 7.596301 7.343460 7.881428 23 C 9.271412 7.635719 7.632739 7.538687 7.920491 24 C 8.389165 6.804421 6.612787 6.601531 6.860789 25 C 7.406365 5.607220 5.355506 5.238504 5.550060 26 C 3.204739 2.505950 1.524018 2.531182 3.008094 27 C 3.581216 3.566356 2.536460 3.624467 3.678047 28 C 4.212662 4.696449 3.806788 4.770070 4.688069 29 C 4.522281 5.052049 4.347541 5.121792 5.142009 30 C 4.224753 4.366844 3.843046 4.414748 4.684286 31 C 3.570040 3.090480 2.553974 3.112023 3.646444 32 H 3.131142 4.457894 5.180793 6.613880 7.562438 33 H 1.081539 2.859105 3.531498 4.813192 5.838042 34 H 4.318450 2.635002 1.931290 2.521942 3.087165 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138213 5.719109 5.870137 4.950113 5.679516 37 H 8.620145 6.508261 6.806811 6.303676 7.044456 38 H 10.108599 8.302755 8.556052 8.275102 8.863073 39 H 8.643981 7.270286 6.963178 7.082453 7.203629 40 H 6.853483 5.127523 4.644031 4.613839 4.771963 41 H 3.884466 3.816378 2.738217 3.875898 3.821547 42 H 5.345789 6.096883 5.430436 6.173879 6.111709 43 H 4.883270 5.043546 4.687996 5.084986 5.401486 44 H 2.742172 1.091383 2.188266 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991923 4.195690 2.767958 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327930 6.781749 27 C 4.888407 7.255708 6.591166 10.609834 7.425905 28 C 6.138535 8.540382 7.941089 11.958264 8.807421 29 C 6.574915 8.973693 8.563277 12.979131 9.578880 30 C 5.853507 8.176279 7.947072 12.757359 9.094502 31 C 4.505101 6.810738 6.585069 11.495748 7.753087 32 H 6.788916 8.019778 7.120549 8.983457 7.223173 33 H 5.690463 7.598463 7.197690 11.301026 8.072308 34 H 2.504685 4.260990 3.244877 7.134559 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703335 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736319 2.724473 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636389 2.673430 3.405574 40 H 3.774801 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345012 9.879730 6.994635 42 H 7.640293 10.040523 9.641593 14.004918 10.652592 43 H 6.486263 8.714658 8.629120 13.629434 9.850481 44 H 3.346443 5.072555 4.942843 9.818240 6.063556 45 H 2.568047 3.920118 3.501862 8.053034 4.426041 46 H 2.756479 4.792951 4.176459 8.557172 5.071398 47 H 2.695911 4.495562 4.397028 9.427617 5.582299 48 H 3.437557 5.712118 5.400467 10.232195 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040643 9.090375 9.055529 7.963834 6.747991 27 C 8.745403 9.665198 9.434396 8.229439 7.135671 28 C 10.127243 11.051316 10.803430 9.580453 8.506767 29 C 10.857428 11.880528 11.761684 10.597285 9.443592 30 C 10.304822 11.424991 11.467210 10.398928 9.160052 31 C 8.941149 10.082203 10.179486 9.159739 7.891874 32 H 8.018125 8.471276 8.183249 7.399690 6.885465 33 H 9.083751 10.056182 10.119583 9.224179 8.159496 34 H 5.164904 6.049799 5.881156 4.765433 3.585578 35 H 6.797231 8.069102 8.395334 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335571 9.140753 8.776173 7.516131 6.523517 42 H 11.936923 12.950533 12.805815 11.622183 10.488543 43 H 11.010289 12.182483 12.310673 11.291784 10.020969 44 H 7.008325 8.169263 8.490650 7.734514 6.499918 45 H 5.359755 6.452229 6.740470 6.028831 4.845814 46 H 6.428543 7.414053 7.283384 6.127375 4.895891 47 H 6.782580 7.935654 8.076656 7.110048 5.797916 48 H 7.827484 8.928384 8.918397 7.807363 6.525339 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476040 6.264514 7.038958 7.092962 33 H 3.034790 3.512279 3.880232 3.869214 3.431274 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020846 4.968500 5.019573 4.063755 36 H 7.287582 8.329535 9.607634 10.007332 9.163347 37 H 8.326110 9.169416 10.532897 11.146678 10.470430 38 H 10.063558 10.683273 12.069442 12.867072 12.364922 39 H 8.202684 8.286498 9.589967 10.701464 10.643120 40 H 5.939785 6.211897 7.563688 8.552704 8.362262 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349251 3.698027 4.806167 5.522572 5.295060 47 H 4.008992 4.733384 5.660671 5.994464 5.439581 48 H 2.668672 3.179044 3.942080 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928640 4.897656 0.000000 35 H 2.794235 7.125438 4.732067 3.525414 0.000000 36 H 7.802128 8.839842 8.525055 5.301013 5.200430 37 H 9.088654 8.481714 9.249781 5.693085 6.803283 38 H 11.008786 9.237518 10.896747 7.073191 8.938340 39 H 9.476052 7.437528 9.508703 5.044911 8.090181 40 H 7.150026 6.496061 7.571624 2.796104 5.628843 41 H 3.371672 5.128920 4.093393 3.183356 4.515383 42 H 3.388312 7.799577 4.631028 6.936517 6.026703 43 H 2.134222 7.888154 3.953950 6.557564 4.531532 44 H 2.794353 5.163903 2.704167 3.625315 2.586074 45 H 4.097226 4.597396 3.802840 2.518759 3.093422 46 H 4.291468 7.307740 6.166826 2.638709 3.062679 47 H 4.444622 8.538647 6.761851 3.911816 2.516201 48 H 3.115902 7.775871 5.644763 3.736526 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872413 10.181842 7.468397 5.552250 42 H 11.069565 12.229789 13.941318 11.687599 9.578406 43 H 9.649594 11.089925 13.089014 11.590439 9.267712 44 H 5.959312 7.005686 8.971314 8.263976 6.072739 45 H 4.826637 5.466976 7.273215 6.602146 4.538012 46 H 5.805929 6.864298 8.441842 6.355397 4.010033 47 H 5.389042 6.971809 8.869957 7.526422 5.130885 48 H 6.710900 8.106941 9.920523 8.073312 5.681907 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526547 6.486302 6.131789 4.755637 4.373539 47 H 4.898590 6.915769 6.024328 4.920831 4.846718 48 H 3.518229 5.189465 4.628739 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460289770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000002 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2819 1735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000139 -0.000003618 -0.000001747 2 9 -0.000001083 -0.000001569 -0.000000385 3 9 0.000001570 0.000003787 0.000001296 4 8 0.000000598 0.000001139 0.000000332 5 7 -0.000002566 0.000000987 0.000001073 6 7 -0.000002517 0.000001712 0.000001737 7 7 -0.000003738 0.000002712 0.000002440 8 7 0.000000745 -0.000001308 -0.000000751 9 7 0.000001279 0.000001166 0.000000288 10 6 -0.000003047 0.000002740 0.000002337 11 6 -0.000002956 0.000001572 0.000001555 12 6 -0.000001759 -0.000000230 0.000000442 13 6 0.000000127 -0.000000079 0.000000052 14 6 0.000000690 -0.000001333 -0.000000809 15 6 0.000002388 -0.000001000 -0.000001283 16 6 0.000000260 -0.000001831 -0.000001143 17 6 0.000000117 -0.000003366 -0.000001606 18 6 0.000000381 -0.000001911 -0.000000928 19 6 0.000000780 0.000000941 -0.000000207 20 6 0.000000533 -0.000001230 -0.000000832 21 6 -0.000000013 -0.000001900 -0.000000804 22 6 0.000000181 -0.000001288 -0.000000628 23 6 0.000000981 -0.000000021 -0.000000167 24 6 0.000001440 0.000000718 -0.000000151 25 6 0.000001421 -0.000000009 -0.000000371 26 6 0.000000149 0.000000654 0.000000234 27 6 0.000000770 0.000001970 0.000000706 28 6 0.000001011 0.000002434 0.000000776 29 6 0.000000345 0.000001674 0.000000685 30 6 -0.000000303 0.000000286 0.000000229 31 6 -0.000000320 -0.000000237 -0.000000020 32 1 -0.000003477 0.000003590 0.000002840 33 1 -0.000003025 0.000001063 0.000001570 34 1 0.000000607 0.000000707 0.000000110 35 1 0.000000251 -0.000002128 -0.000001073 36 1 -0.000000171 -0.000004209 -0.000001893 37 1 -0.000000639 -0.000002939 -0.000001196 38 1 -0.000000352 -0.000001783 -0.000000784 39 1 0.000002031 0.000001765 0.000000160 40 1 0.000001773 0.000000589 -0.000000281 41 1 0.000001229 0.000002630 0.000000843 42 1 0.000000517 0.000002087 0.000000808 43 1 -0.000000717 -0.000000400 0.000000037 44 1 -0.000002207 -0.000001112 0.000000246 45 1 -0.000001892 -0.000000725 0.000000235 46 1 0.000002909 -0.000000158 -0.000000999 47 1 0.000002974 -0.000001907 -0.000001846 48 1 0.000002583 -0.000000634 -0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004209 RMS 0.000001579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000089 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 96 105 108 110 112 186 DE= 2.00D-11 DEPred=-1.29D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00110 0.00194 0.00312 0.00380 0.00455 Eigenvalues --- 0.00722 0.00883 0.00999 0.01392 0.01618 Eigenvalues --- 0.01714 0.01821 0.01894 0.02040 0.02107 Eigenvalues --- 0.02150 0.02153 0.02181 0.02191 0.02205 Eigenvalues --- 0.02210 0.02220 0.02233 0.02237 0.02256 Eigenvalues --- 0.02269 0.02286 0.02300 0.02347 0.02406 Eigenvalues --- 0.02517 0.02850 0.03544 0.04481 0.04550 Eigenvalues --- 0.04692 0.05107 0.05187 0.05404 0.05564 Eigenvalues --- 0.05673 0.05832 0.06607 0.06855 0.07275 Eigenvalues --- 0.07861 0.08597 0.08992 0.09627 0.12380 Eigenvalues --- 0.15021 0.15426 0.15664 0.15761 0.15907 Eigenvalues --- 0.15935 0.15954 0.15995 0.15996 0.16005 Eigenvalues --- 0.16014 0.16027 0.16173 0.17113 0.17748 Eigenvalues --- 0.18774 0.19833 0.20604 0.22004 0.22121 Eigenvalues --- 0.22727 0.22815 0.22920 0.23787 0.24296 Eigenvalues --- 0.24432 0.24541 0.24684 0.24901 0.24980 Eigenvalues --- 0.25274 0.25693 0.25932 0.26727 0.28172 Eigenvalues --- 0.28616 0.29598 0.29970 0.30502 0.32082 Eigenvalues --- 0.33171 0.33824 0.34136 0.34530 0.34601 Eigenvalues --- 0.34648 0.34929 0.35076 0.35270 0.35457 Eigenvalues --- 0.35498 0.35505 0.35554 0.35576 0.35667 Eigenvalues --- 0.35780 0.35940 0.36326 0.36805 0.37277 Eigenvalues --- 0.38309 0.39741 0.41777 0.42484 0.42803 Eigenvalues --- 0.43554 0.44175 0.45480 0.45843 0.46243 Eigenvalues --- 0.46662 0.47053 0.47238 0.47676 0.48044 Eigenvalues --- 0.49082 0.49208 0.50136 0.51783 0.53366 Eigenvalues --- 0.53994 0.54492 0.55853 0.59462 0.62043 Eigenvalues --- 0.65108 0.69044 1.29183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.50176640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28200 0.71800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 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1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 -0.00000 0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 -0.00000 0.00000 -0.00000 1.92520 A27 1.93742 0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 -0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 0.00000 -0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 0.00000 -0.00000 2.08473 A47 2.20438 0.00000 -0.00000 0.00000 -0.00000 2.20438 A48 2.11105 0.00000 -0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10539 A52 2.09766 0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 0.00000 2.10317 A63 2.10452 -0.00000 -0.00000 0.00000 -0.00000 2.10452 A64 2.08301 0.00000 -0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 -0.00000 0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.402209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962865 7.941695 6.658602 2 9 0 -2.021700 10.798214 2.891776 3 9 0 2.340162 9.548758 -0.065738 4 8 0 1.107782 8.410817 4.429562 5 7 0 1.137117 11.162262 5.060785 6 7 0 2.176237 10.890434 5.875299 7 7 0 2.718750 12.534285 4.423064 8 7 0 -0.480995 7.355509 6.489421 9 7 0 3.709324 4.232306 12.048007 10 6 0 3.097568 11.737430 5.457425 11 6 0 1.479982 12.138115 4.199626 12 6 0 -0.086322 10.389870 5.134534 13 6 0 -0.045581 9.171311 4.177168 14 6 0 -1.328651 8.303232 4.362004 15 6 0 -1.298314 7.074209 3.443601 16 6 0 -1.460453 7.856830 5.794846 17 6 0 -2.194785 7.253680 8.031970 18 6 0 -0.875199 7.013578 7.768239 19 6 0 2.936690 4.705252 11.327125 20 6 0 0.108125 6.427772 8.697544 21 6 0 -0.141859 6.379979 10.075017 22 6 0 0.780146 5.813317 10.940732 23 6 0 1.975529 5.291963 10.432130 24 6 0 2.241564 5.342690 9.059765 25 6 0 1.310149 5.908425 8.201737 26 6 0 0.055295 9.666600 2.739412 27 6 0 1.169650 9.361772 1.958933 28 6 0 1.256988 9.855262 0.666162 29 6 0 0.273915 10.652380 0.102187 30 6 0 -0.842611 10.962892 0.872023 31 6 0 -0.929583 10.468174 2.162355 32 1 0 4.074015 11.786712 5.917636 33 1 0 0.802435 12.521184 3.448683 34 1 0 0.991278 7.991012 5.300424 35 1 0 -2.195759 8.921218 4.114652 36 1 0 -2.751478 7.047871 8.934012 37 1 0 -1.055110 6.803947 10.478670 38 1 0 0.585988 5.779354 12.006706 39 1 0 3.170520 4.938101 8.674139 40 1 0 1.505537 5.945696 7.136337 41 1 0 1.963377 8.748353 2.365256 42 1 0 0.385679 11.017524 -0.911560 43 1 0 -1.644746 11.582274 0.488369 44 1 0 -0.932477 11.037363 4.898123 45 1 0 -0.174728 10.048382 6.167505 46 1 0 -0.407981 6.477760 3.652733 47 1 0 -2.184010 6.456657 3.607628 48 1 0 -1.277956 7.380585 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820215 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664639 4.225886 4.798062 0.000000 5 N 5.452974 3.849059 5.507445 2.823075 0.000000 6 N 5.976537 5.150980 6.092855 3.062719 1.347996 7 N 7.640044 5.275477 5.404262 4.426992 2.188767 8 N 2.555761 5.212392 7.465881 2.807294 4.376146 9 N 9.344696 12.640900 13.299702 9.070208 10.171617 10 C 7.251157 5.802722 5.989096 4.010250 2.081227 11 C 6.587518 3.970842 5.063399 3.752886 1.345897 12 C 4.073186 2.990384 5.799838 2.416510 1.448734 13 C 4.022439 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883573 2.439743 3.839578 15 C 3.722835 3.833538 5.628265 2.923686 5.025812 16 C 1.735085 4.170677 7.187054 2.960866 4.267563 17 C 1.717396 6.246221 9.560649 5.022276 5.933509 18 C 2.539891 6.278362 8.839507 4.126893 5.347083 19 C 8.189897 11.526705 12.394060 8.040677 9.175972 20 C 3.985000 7.572573 9.566486 4.811179 6.058072 21 C 4.697757 8.640228 10.910385 6.128381 7.046171 22 C 6.072624 9.873461 11.727299 7.017811 7.956910 23 C 6.756355 10.156455 11.333953 6.819901 8.000918 24 C 6.293369 9.272661 10.048658 5.669006 7.146961 25 C 4.977359 7.950280 9.091980 4.531249 6.123587 26 C 5.238764 2.370164 3.619858 2.354003 2.965825 27 C 6.417258 3.621917 2.346136 2.648047 3.586685 28 C 7.574843 4.073366 1.342717 4.033841 4.586429 29 C 7.798150 3.615651 2.348522 4.944302 5.058932 30 C 6.863499 2.344520 3.606829 4.793038 4.637327 31 C 5.543787 1.354142 4.062138 3.677473 3.626831 32 H 8.053004 6.876824 6.619324 4.733875 3.122419 33 H 6.741868 3.354774 4.852945 4.236801 2.134843 34 H 4.181187 4.770744 5.748196 0.973760 3.183633 35 H 2.831889 2.246962 6.200327 3.357538 4.126198 36 H 2.453792 7.148864 10.638362 6.086179 6.859393 37 H 4.418927 8.628408 11.412555 6.622072 7.290696 38 H 6.772908 10.727112 12.768298 8.038032 8.804842 39 H 7.120560 9.733231 9.916305 5.859272 7.478718 40 H 4.917201 7.348785 8.096206 3.682616 5.626385 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830675 4.506544 2.587024 5.986981 6.021172 43 H 7.284437 2.556015 4.507962 5.759128 5.368628 44 H 4.099381 2.295436 6.129114 3.358713 2.079731 45 H 3.528883 3.834574 6.740002 2.710516 2.046093 46 H 4.207825 4.674342 5.550707 2.576376 5.129766 47 H 3.481436 4.403170 6.597185 3.915381 5.940056 48 H 4.618357 3.532676 4.883506 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464719 6.428679 0.000000 9 N 9.207787 11.315646 7.629617 0.000000 10 C 1.319421 1.359553 5.750857 10.006843 0.000000 11 C 2.202126 1.319630 5.653486 11.360848 2.087867 12 C 2.432790 3.601824 3.346465 10.005929 3.472366 13 C 3.282606 4.360228 2.972075 10.022134 4.254810 14 C 4.611715 5.855510 2.478427 10.051282 5.708334 15 C 5.705194 6.848985 3.166095 10.353195 6.717507 16 C 4.736532 6.420756 1.301190 8.886270 5.995703 17 C 6.081369 8.065471 2.308009 7.753435 7.398736 18 C 5.284363 7.388158 1.381191 6.860738 6.590714 19 C 8.279926 10.440657 6.489054 1.157718 9.161375 20 C 5.670759 7.897851 2.466489 5.386493 6.901276 21 C 6.584482 8.831939 3.731377 4.830817 7.779352 22 C 7.306490 9.560836 4.876782 3.507953 8.398346 23 C 7.221348 9.439941 5.083079 2.596146 8.218924 24 C 6.397073 8.570049 4.250934 3.509539 7.389336 25 C 5.566222 7.756581 2.869543 4.833136 6.686061 26 C 3.978687 4.260551 4.437490 11.381275 4.575080 27 C 4.322956 4.305403 5.222551 11.599603 4.647587 28 C 5.389964 4.840271 6.571126 12.929733 5.466854 29 C 6.083118 5.309309 7.227448 13.990068 6.150522 30 C 5.843925 5.269009 6.685741 13.817508 6.095148 31 C 4.859051 4.763398 5.349150 12.575039 5.355972 32 H 2.099207 2.151594 6.380487 9.735681 1.080589 33 H 3.230348 2.149850 6.130047 12.292431 3.149119 34 H 3.184534 4.939155 1.996287 8.188133 4.300785 35 H 5.108036 6.107518 3.321352 10.945045 6.144379 36 H 6.957255 8.965088 3.350487 7.704955 8.263774 37 H 6.952122 9.151457 4.067916 5.637019 8.172936 38 H 8.139175 10.377350 5.836364 3.485727 9.203248 39 H 6.652245 8.716522 4.893916 3.488759 7.522197 40 H 5.146891 7.227949 2.520394 5.649502 6.236785 41 H 4.117550 4.374750 4.992364 10.825834 4.447749 42 H 7.020235 6.016809 8.302770 15.001205 6.959639 43 H 6.640600 5.952163 7.431855 14.707594 6.870599 44 H 3.261988 3.974660 4.036349 10.907610 4.128459 45 H 2.514254 4.194641 2.729284 9.137445 3.750336 46 H 5.575812 6.859399 2.970282 9.616387 6.573425 47 H 6.619098 7.851086 3.465966 10.531814 7.694373 48 H 6.029979 6.829786 4.171010 11.311884 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956440 2.519247 1.506546 2.483372 17 C 7.214463 4.761979 4.812056 3.914128 4.678569 18 C 6.674036 4.354087 4.270816 3.670322 4.345710 19 C 10.400514 8.933178 8.942120 8.924769 9.257277 20 C 7.397383 5.332079 5.290031 4.937467 5.477214 21 C 8.384910 6.363229 6.525751 6.143769 6.767202 22 C 9.270132 7.443624 7.596298 7.343457 7.881422 23 C 9.271433 7.635732 7.632744 7.538686 7.920479 24 C 8.389204 6.804448 6.612800 6.601530 6.860772 25 C 7.406401 5.607247 5.355519 5.238504 5.550045 26 C 3.204738 2.505950 1.524018 2.531182 3.008095 27 C 3.581214 3.566356 2.536460 3.624468 3.678047 28 C 4.212661 4.696449 3.806789 4.770071 4.688069 29 C 4.522280 5.052049 4.347542 5.121792 5.142009 30 C 4.224752 4.366844 3.843046 4.414747 4.684286 31 C 3.570039 3.090481 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180793 6.613881 7.562438 33 H 1.081539 2.859105 3.531497 4.813190 5.838040 34 H 4.318454 2.635006 1.931291 2.521940 3.087159 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138197 5.719095 5.870131 4.950114 5.679524 37 H 8.620118 6.508240 6.806797 6.303672 7.044458 38 H 10.108588 8.302746 8.556045 8.275099 8.863070 39 H 8.644037 7.270323 6.963197 7.082454 7.203608 40 H 6.853537 5.127564 4.644054 4.613841 4.771942 41 H 3.884465 3.816378 2.738217 3.875898 3.821547 42 H 5.345787 6.096883 5.430437 6.173879 6.111710 43 H 4.883269 5.043547 4.687996 5.084985 5.401487 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991921 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938567 3.764853 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236684 5.761375 10.327934 6.781750 27 C 4.888407 7.255706 6.591165 10.609837 7.425906 28 C 6.138535 8.540381 7.941088 11.958267 8.807422 29 C 6.574914 8.973690 8.563276 12.979135 9.578881 30 C 5.853506 8.176275 7.947071 12.757364 9.094504 31 C 4.505100 6.810733 6.585068 11.495753 7.753088 32 H 6.788916 8.019766 7.120552 8.983494 7.223186 33 H 5.690460 7.598451 7.197690 11.301048 8.072316 34 H 2.504684 4.260986 3.244876 7.134562 3.842409 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736322 2.724473 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405574 40 H 3.774802 4.025589 2.684693 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879732 6.994636 42 H 7.640292 10.040520 9.641592 14.004922 10.652593 43 H 6.486261 8.714653 8.629119 13.629439 9.850482 44 H 3.346440 5.072542 4.942843 9.818256 6.063562 45 H 2.568046 3.920104 3.501862 8.053051 4.426050 46 H 2.756480 4.792958 4.176456 8.557155 5.071389 47 H 2.695912 4.495571 4.397025 9.427598 5.582289 48 H 3.437557 5.712123 5.400465 10.232182 6.522801 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040637 9.090371 9.055532 7.963845 6.748003 27 C 8.745397 9.665193 9.434398 8.229449 7.135682 28 C 10.127236 11.051311 10.803432 9.580463 8.506777 29 C 10.857422 11.880524 11.761687 10.597294 9.443601 30 C 10.304816 11.424988 11.467214 10.398939 9.160062 31 C 8.941144 10.082200 10.179490 9.159750 7.891885 32 H 8.018115 8.471275 8.183280 7.399748 6.885516 33 H 9.083743 10.056181 10.119601 9.224213 8.159527 34 H 5.164897 6.049794 5.881159 4.765445 3.585592 35 H 6.797230 8.069102 8.395335 7.546511 6.170298 36 H 2.925421 4.245400 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335564 9.140747 8.776174 7.516141 6.523528 42 H 11.936917 12.950528 12.805818 11.622193 10.488552 43 H 11.010284 12.182481 12.310678 11.291795 10.020979 44 H 7.008319 8.169263 8.490663 7.734539 6.499942 45 H 5.359748 6.452228 6.740486 6.028861 4.845844 46 H 6.428539 7.414045 7.283369 6.127354 4.895872 47 H 6.782579 7.935648 8.076639 7.110022 5.797891 48 H 7.827481 8.928378 8.918386 7.807348 6.525325 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476039 6.264513 7.038958 7.092962 33 H 3.034788 3.512277 3.880230 3.869212 3.431272 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063753 36 H 7.287578 8.329533 9.607632 10.007329 9.163342 37 H 8.326098 9.169403 10.532884 11.146665 10.470418 38 H 10.063550 10.683263 12.069432 12.867064 12.364915 39 H 8.202702 8.286516 9.589983 10.701480 10.643136 40 H 5.939805 6.211917 7.563707 8.552721 8.362278 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349251 3.698027 4.806168 5.522573 5.295060 47 H 4.008993 4.733384 5.660672 5.994465 5.439582 48 H 2.668673 3.179044 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928647 4.897659 0.000000 35 H 2.794233 7.125439 4.732065 3.525413 0.000000 36 H 7.802122 8.839824 8.525039 5.301009 5.200431 37 H 9.088642 8.481680 9.249756 5.693071 6.803281 38 H 11.008779 9.237502 10.896737 7.073182 8.938340 39 H 9.476069 7.437613 9.508752 5.044930 8.090184 40 H 7.150043 6.496136 7.571670 2.796133 5.628845 41 H 3.371672 5.128920 4.093391 3.183355 4.515383 42 H 3.388311 7.799576 4.631025 6.936517 6.026702 43 H 2.134222 7.888154 3.953948 6.557564 4.531530 44 H 2.794354 5.163903 2.704167 3.625319 2.586074 45 H 4.097226 4.597396 3.802840 2.518764 3.093423 46 H 4.291468 7.307739 6.166824 2.638701 3.062679 47 H 4.444623 8.538647 6.761849 3.911809 2.516202 48 H 3.115903 7.775871 5.644762 3.736521 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750643 4.297057 4.959206 2.480373 0.000000 41 H 8.262570 8.872399 10.181832 7.468415 5.552272 42 H 11.069561 12.229777 13.941310 11.687615 9.578422 43 H 9.649588 11.089914 13.089008 11.590455 9.267728 44 H 5.959296 7.005666 8.971306 8.264011 6.072775 45 H 4.826620 5.466952 7.273207 6.602186 4.538057 46 H 5.805938 6.864299 8.441837 6.355371 4.010006 47 H 5.389055 6.971817 8.869956 7.526389 5.130850 48 H 6.710908 8.106941 9.920519 8.073293 5.681889 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486303 6.131790 4.755637 4.373538 47 H 4.898590 6.915770 6.024328 4.920832 4.846717 48 H 3.518229 5.189466 4.628740 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458416174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000004 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2622 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000003678 -0.000001732 2 9 -0.000001051 -0.000001534 -0.000000394 3 9 0.000001590 0.000003766 0.000001265 4 8 0.000000608 0.000001090 0.000000321 5 7 -0.000002433 0.000000926 0.000001287 6 7 -0.000002598 0.000001733 0.000001549 7 7 -0.000003407 0.000002720 0.000002411 8 7 0.000000654 -0.000001085 -0.000000763 9 7 0.000001150 0.000001299 0.000000195 10 6 -0.000003241 0.000002764 0.000002344 11 6 -0.000003093 0.000001492 0.000001746 12 6 -0.000001680 -0.000000336 0.000000391 13 6 -0.000000113 0.000000074 0.000000014 14 6 0.000000754 -0.000001317 -0.000000867 15 6 0.000002425 -0.000000982 -0.000001216 16 6 0.000000618 -0.000001972 -0.000000980 17 6 0.000000008 -0.000003369 -0.000001610 18 6 0.000000444 -0.000001912 -0.000001178 19 6 0.000001075 0.000000710 0.000000020 20 6 0.000000573 -0.000001271 -0.000000739 21 6 -0.000000044 -0.000001981 -0.000000879 22 6 0.000000190 -0.000001348 -0.000000700 23 6 0.000000868 0.000000064 -0.000000266 24 6 0.000001486 0.000000766 -0.000000024 25 6 0.000001354 0.000000109 -0.000000399 26 6 0.000000143 0.000000568 0.000000263 27 6 0.000000848 0.000001943 0.000000629 28 6 0.000000884 0.000002474 0.000000891 29 6 0.000000426 0.000001643 0.000000648 30 6 -0.000000257 0.000000289 0.000000213 31 6 -0.000000436 -0.000000181 0.000000038 32 1 -0.000003472 0.000003600 0.000002801 33 1 -0.000003071 0.000001137 0.000001474 34 1 0.000000605 0.000000699 0.000000157 35 1 0.000000230 -0.000002089 -0.000001068 36 1 -0.000000164 -0.000004204 -0.000001928 37 1 -0.000000667 -0.000003007 -0.000001215 38 1 -0.000000358 -0.000001853 -0.000000769 39 1 0.000002064 0.000001834 0.000000188 40 1 0.000001783 0.000000655 -0.000000277 41 1 0.000001238 0.000002613 0.000000839 42 1 0.000000507 0.000002089 0.000000830 43 1 -0.000000710 -0.000000387 0.000000044 44 1 -0.000002257 -0.000001082 0.000000192 45 1 -0.000001854 -0.000000736 0.000000245 46 1 0.000002889 -0.000000164 -0.000001010 47 1 0.000002928 -0.000001937 -0.000001850 48 1 0.000002590 -0.000000632 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004204 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000034 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 96 105 108 110 112 187 DE= -6.59D-11 DEPred=-4.40D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00180 0.00224 0.00379 0.00439 0.00464 Eigenvalues --- 0.00726 0.00948 0.00998 0.01433 0.01613 Eigenvalues --- 0.01704 0.01822 0.01896 0.02039 0.02107 Eigenvalues --- 0.02150 0.02154 0.02183 0.02190 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02237 0.02256 Eigenvalues --- 0.02270 0.02290 0.02299 0.02369 0.02415 Eigenvalues --- 0.02516 0.02827 0.03567 0.04516 0.04664 Eigenvalues --- 0.04869 0.05179 0.05264 0.05474 0.05563 Eigenvalues --- 0.05676 0.05842 0.06645 0.06897 0.07327 Eigenvalues --- 0.07742 0.08548 0.08750 0.09596 0.12365 Eigenvalues --- 0.14963 0.15401 0.15665 0.15752 0.15908 Eigenvalues --- 0.15939 0.15966 0.15996 0.15997 0.16004 Eigenvalues --- 0.16012 0.16027 0.16179 0.17071 0.17679 Eigenvalues --- 0.18779 0.19865 0.20856 0.22004 0.22151 Eigenvalues --- 0.22817 0.22862 0.23090 0.23832 0.24183 Eigenvalues --- 0.24463 0.24551 0.24682 0.24892 0.24979 Eigenvalues --- 0.25226 0.25663 0.25971 0.26782 0.28343 Eigenvalues --- 0.28526 0.29241 0.29968 0.30507 0.32036 Eigenvalues --- 0.33117 0.34014 0.34121 0.34521 0.34601 Eigenvalues --- 0.34654 0.34915 0.35119 0.35232 0.35447 Eigenvalues --- 0.35493 0.35501 0.35560 0.35577 0.35663 Eigenvalues --- 0.35778 0.35950 0.36270 0.36783 0.36845 Eigenvalues --- 0.38082 0.39637 0.40881 0.42550 0.43150 Eigenvalues --- 0.43442 0.44245 0.45426 0.45848 0.46230 Eigenvalues --- 0.46443 0.47020 0.47176 0.47549 0.48028 Eigenvalues --- 0.48661 0.49264 0.50286 0.51782 0.53344 Eigenvalues --- 0.53482 0.54097 0.55790 0.58866 0.61280 Eigenvalues --- 0.65000 0.69009 1.29475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.97001140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79647042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.052495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941668 6.658593 2 9 0 -2.021696 10.798228 2.891785 3 9 0 2.340151 9.548750 -0.065745 4 8 0 1.107775 8.410804 4.429555 5 7 0 1.137131 11.162247 5.060787 6 7 0 2.176251 10.890408 5.875296 7 7 0 2.718772 12.534263 4.423068 8 7 0 -0.480997 7.355517 6.489422 9 7 0 3.709336 4.232347 12.048016 10 6 0 3.097587 11.737400 5.457424 11 6 0 1.480000 12.138103 4.199632 12 6 0 -0.086313 10.389864 5.134536 13 6 0 -0.045583 9.171308 4.177166 14 6 0 -1.328658 8.303236 4.362004 15 6 0 -1.298333 7.074216 3.443596 16 6 0 -1.460458 7.856829 5.794844 17 6 0 -2.194795 7.253656 8.031961 18 6 0 -0.875203 7.013572 7.768236 19 6 0 2.936699 4.705284 11.327132 20 6 0 0.108123 6.427775 8.697543 21 6 0 -0.141876 6.379953 10.075012 22 6 0 0.780133 5.813300 10.940729 23 6 0 1.975534 5.291985 10.432135 24 6 0 2.241586 5.342741 9.059773 25 6 0 1.310167 5.908467 8.201744 26 6 0 0.055292 9.666599 2.739411 27 6 0 1.169643 9.361766 1.958928 28 6 0 1.256980 9.855259 0.666159 29 6 0 0.273912 10.652385 0.102188 30 6 0 -0.842610 10.962903 0.872028 31 6 0 -0.929583 10.468182 2.162359 32 1 0 4.074036 11.786673 5.917632 33 1 0 0.802453 12.521181 3.448693 34 1 0 0.991273 7.991005 5.300419 35 1 0 -2.195763 8.921228 4.114658 36 1 0 -2.751490 7.047836 8.933999 37 1 0 -1.055143 6.803891 10.478661 38 1 0 0.585961 5.779315 12.006700 39 1 0 3.170556 4.938182 8.674153 40 1 0 1.505568 5.945759 7.136347 41 1 0 1.963367 8.748341 2.365248 42 1 0 0.385676 11.017531 -0.911558 43 1 0 -1.644742 11.582291 0.488378 44 1 0 -0.932465 11.037364 4.898129 45 1 0 -0.174720 10.048373 6.167506 46 1 0 -0.408004 6.477759 3.652724 47 1 0 -2.184033 6.456670 3.607624 48 1 0 -1.277976 7.380595 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664644 4.225886 4.798061 0.000000 5 N 5.452997 3.849060 5.507446 2.823075 0.000000 6 N 5.976559 5.150980 6.092855 3.062718 1.347996 7 N 7.640067 5.275479 5.404265 4.426992 2.188767 8 N 2.555761 5.212389 7.465880 2.807291 4.376132 9 N 9.344697 12.640890 13.299700 9.070203 10.171585 10 C 7.251179 5.802723 5.989098 4.010250 2.081228 11 C 6.587541 3.970844 5.063403 3.752888 1.345897 12 C 4.073208 2.990384 5.799838 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722819 3.833538 5.628265 2.923686 5.025813 16 C 1.735085 4.170680 7.187053 2.960866 4.267564 17 C 1.717396 6.246228 9.560650 5.022280 5.933523 18 C 2.539891 6.278363 8.839507 4.126894 5.347081 19 C 8.189898 11.526696 12.394058 8.040672 9.175942 20 C 3.985000 7.572570 9.566486 4.811178 6.058059 21 C 4.697757 8.640233 10.910393 6.128390 7.046180 22 C 6.072624 9.873462 11.727306 7.017818 7.956909 23 C 6.756356 10.156448 11.333952 6.819898 8.000892 24 C 6.293371 9.272647 10.048647 5.668991 7.146913 25 C 4.977361 7.950266 9.091969 4.531232 6.123542 26 C 5.238770 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574846 4.073366 1.342718 4.033840 4.586430 29 C 7.798155 3.615651 2.348522 4.944301 5.058933 30 C 6.863506 2.344520 3.606829 4.793037 4.637328 31 C 5.543796 1.354142 4.062138 3.677473 3.626832 32 H 8.053025 6.876825 6.619325 4.733874 3.122419 33 H 6.741892 3.354777 4.852951 4.236804 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183626 35 H 2.831891 2.246964 6.200328 3.357537 4.126198 36 H 2.453791 7.148873 10.638363 6.086183 6.859411 37 H 4.418926 8.628421 11.412571 6.622090 7.290727 38 H 6.772907 10.727117 12.768310 8.038044 8.804854 39 H 7.120562 9.733211 9.916286 5.859247 7.478651 40 H 4.917204 7.348765 8.096184 3.682581 5.626317 41 H 6.584179 4.512206 2.586957 2.259941 3.711542 42 H 8.830680 4.506544 2.587024 5.986981 6.021173 43 H 7.284447 2.556015 4.507962 5.759128 5.368629 44 H 4.099407 2.295436 6.129113 3.358713 2.079731 45 H 3.528907 3.834573 6.740002 2.710517 2.046093 46 H 4.207809 4.674343 5.550707 2.576377 5.129768 47 H 3.481412 4.403170 6.597184 3.915382 5.940057 48 H 4.618344 3.532676 4.883505 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464703 6.428666 0.000000 9 N 9.207747 11.315603 7.629617 0.000000 10 C 1.319421 1.359553 5.750842 10.006796 0.000000 11 C 2.202126 1.319630 5.653474 11.360812 2.087867 12 C 2.432790 3.601824 3.346454 10.005907 3.472367 13 C 3.282606 4.360229 2.972071 10.022127 4.254810 14 C 4.611713 5.855510 2.478428 10.051284 5.708333 15 C 5.705193 6.848986 3.166105 10.353213 6.717507 16 C 4.736531 6.420757 1.301190 8.886270 5.995703 17 C 6.081382 8.065486 2.308009 7.753436 7.398750 18 C 5.284359 7.388155 1.381192 6.860739 6.590710 19 C 8.279888 10.440618 6.489054 1.157718 9.161333 20 C 5.670742 7.897836 2.466489 5.386493 6.901259 21 C 6.584491 8.831948 3.731379 4.830817 7.779362 22 C 7.306489 9.560835 4.876784 3.507952 8.398344 23 C 7.221316 9.439909 5.083080 2.596146 8.218888 24 C 6.397012 8.569990 4.250933 3.509539 7.389271 25 C 5.566165 7.756528 2.869542 4.833136 6.686002 26 C 3.978688 4.260554 4.437487 11.381269 4.575081 27 C 4.322956 4.305406 5.222549 11.599598 4.647589 28 C 5.389964 4.840275 6.571124 12.929729 5.466856 29 C 6.083118 5.309313 7.227446 13.990062 6.150524 30 C 5.843926 5.269012 6.685739 13.817500 6.095149 31 C 4.859051 4.763400 5.349148 12.575032 5.355974 32 H 2.099207 2.151593 6.380471 9.735628 1.080589 33 H 3.230348 2.149850 6.130038 12.292400 3.149119 34 H 3.184524 4.939148 1.996285 8.188128 4.300777 35 H 5.108035 6.107519 3.321351 10.945043 6.144379 36 H 6.957273 8.965107 3.350487 7.704956 8.263793 37 H 6.952158 9.151492 4.067919 5.637018 8.172974 38 H 8.139189 10.377364 5.836366 3.485726 9.203263 39 H 6.652160 8.716437 4.893914 3.488759 7.522103 40 H 5.146806 7.227871 2.520391 5.649502 6.236698 41 H 4.117549 4.374753 4.992363 10.825831 4.447750 42 H 7.020236 6.016813 8.302769 15.001200 6.959641 43 H 6.640601 5.952166 7.431853 14.707585 6.870601 44 H 3.261988 3.974659 4.036339 10.907587 4.128459 45 H 2.514254 4.194641 2.729269 9.137420 3.750336 46 H 5.575812 6.859402 2.970293 9.616408 6.573426 47 H 6.619097 7.851088 3.465980 10.531839 7.694373 48 H 6.029978 6.829788 4.171018 11.311901 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519247 1.506547 2.483372 17 C 7.214477 4.761992 4.812062 3.914128 4.678561 18 C 6.674034 4.354086 4.270816 3.670323 4.345713 19 C 10.400482 8.933157 8.942113 8.924771 9.257293 20 C 7.397370 5.332070 5.290028 4.937468 5.477222 21 C 8.384918 6.363236 6.525758 6.143772 6.767205 22 C 9.270131 7.443624 7.596302 7.343460 7.881429 23 C 9.271406 7.635714 7.632738 7.538687 7.920494 24 C 8.389155 6.804414 6.612784 6.601531 6.860793 25 C 7.406355 5.607213 5.355503 5.238504 5.550064 26 C 3.204741 2.505950 1.524018 2.531182 3.008094 27 C 3.581218 3.566356 2.536460 3.624467 3.678047 28 C 4.212665 4.696449 3.806788 4.770070 4.688069 29 C 4.522284 5.052049 4.347541 5.121793 5.142009 30 C 4.224755 4.366844 3.843046 4.414748 4.684286 31 C 3.570042 3.090480 2.553974 3.112023 3.646444 32 H 3.131142 4.457894 5.180793 6.613880 7.562437 33 H 1.081539 2.859106 3.531500 4.813193 5.838044 34 H 4.318449 2.635001 1.931290 2.521942 3.087166 35 H 4.885359 2.765288 2.165576 1.093144 2.160361 36 H 8.138215 5.719111 5.870138 4.950113 5.679514 37 H 8.620149 6.508265 6.806813 6.303677 7.044456 38 H 10.108600 8.302756 8.556054 8.275103 8.863074 39 H 8.643967 7.270276 6.963174 7.082453 7.203633 40 H 6.853471 5.127513 4.644026 4.613839 4.771968 41 H 3.884468 3.816378 2.738217 3.875897 3.821547 42 H 5.345791 6.096883 5.430436 6.173879 6.111709 43 H 4.883272 5.043547 4.687996 5.084986 5.401487 44 H 2.742172 1.091383 2.188266 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763497 4.186622 46 H 5.991924 4.195690 2.767958 2.164035 1.091870 47 H 6.786331 4.711889 3.502371 2.170383 1.092123 48 H 5.787556 4.240165 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938569 3.764853 2.455697 2.420779 25 C 4.155195 3.758074 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327929 6.781748 27 C 4.888407 7.255708 6.591165 10.609833 7.425904 28 C 6.138535 8.540383 7.941089 11.958263 8.807420 29 C 6.574915 8.973693 8.563277 12.979130 9.578880 30 C 5.853508 8.176280 7.947072 12.757357 9.094502 31 C 4.505102 6.810739 6.585069 11.495746 7.753086 32 H 6.788916 8.019780 7.120547 8.983445 7.223168 33 H 5.690463 7.598464 7.197689 11.301020 8.072305 34 H 2.504685 4.260990 3.244877 7.134558 3.842407 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817790 2.736318 2.724473 4.588993 2.160331 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878845 4.636389 2.673430 3.405573 40 H 3.774801 4.025593 2.684694 4.598869 2.150006 41 H 4.927424 7.185822 6.345012 9.879729 6.994635 42 H 7.640293 10.040523 9.641593 14.004917 10.652592 43 H 6.486263 8.714659 8.629120 13.629432 9.850480 44 H 3.346443 5.072556 4.942843 9.818235 6.063553 45 H 2.568047 3.920120 3.501861 8.053028 4.426038 46 H 2.756479 4.792949 4.176459 8.557175 5.071399 47 H 2.695912 4.495560 4.397029 9.427622 5.582302 48 H 3.437557 5.712117 5.400467 10.232197 6.522808 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040644 9.090375 9.055527 7.963831 6.747988 27 C 8.745405 9.665199 9.434395 8.229436 7.135668 28 C 10.127244 11.051317 10.803429 9.580451 8.506764 29 C 10.857429 11.880529 11.761684 10.597282 9.443589 30 C 10.304823 11.424992 11.467209 10.398926 9.160049 31 C 8.941150 10.082203 10.179484 9.159736 7.891872 32 H 8.018125 8.471274 8.183240 7.399674 6.885452 33 H 9.083751 10.056180 10.119577 9.224170 8.159488 34 H 5.164906 6.049800 5.881155 4.765430 3.585574 35 H 6.797231 8.069102 8.395334 7.546509 6.170295 36 H 2.925417 4.245398 5.260436 5.277686 4.281521 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335573 9.140754 8.776173 7.516128 6.523514 42 H 11.936924 12.950533 12.805814 11.622181 10.488541 43 H 11.010289 12.182484 12.310672 11.291782 10.020967 44 H 7.008326 8.169262 8.490645 7.734508 6.499912 45 H 5.359756 6.452228 6.740466 6.028823 4.845806 46 H 6.428544 7.414054 7.283387 6.127379 4.895895 47 H 6.782581 7.935656 8.076660 7.110054 5.797922 48 H 7.827485 8.928385 8.918399 7.807366 6.525341 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476040 6.264514 7.038959 7.092963 33 H 3.034793 3.512283 3.880236 3.869218 3.431277 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020846 4.968500 5.019573 4.063755 36 H 7.287583 8.329536 9.607634 10.007333 9.163348 37 H 8.326113 9.169419 10.532899 11.146681 10.470432 38 H 10.063560 10.683274 12.069443 12.867074 12.364923 39 H 8.202680 8.286494 9.589963 10.701460 10.643116 40 H 5.939780 6.211892 7.563684 8.552701 8.362258 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349251 3.698027 4.806168 5.522573 5.295061 47 H 4.008992 4.733384 5.660671 5.994464 5.439581 48 H 2.668671 3.179044 3.942080 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978155 4.163942 0.000000 34 H 4.435483 4.928638 4.897656 0.000000 35 H 2.794235 7.125438 4.732068 3.525414 0.000000 36 H 7.802129 8.839844 8.525057 5.301014 5.200430 37 H 9.088656 8.481720 9.249785 5.693088 6.803283 38 H 11.008787 9.237519 10.896747 7.073193 8.938340 39 H 9.476048 7.437507 9.508691 5.044906 8.090181 40 H 7.150022 6.496042 7.571613 2.796097 5.628842 41 H 3.371672 5.128920 4.093396 3.183356 4.515383 42 H 3.388312 7.799578 4.631031 6.936517 6.026704 43 H 2.134222 7.888155 3.953953 6.557564 4.531532 44 H 2.794353 5.163903 2.704167 3.625314 2.586074 45 H 4.097226 4.597396 3.802840 2.518758 3.093421 46 H 4.291469 7.307740 6.166829 2.638710 3.062679 47 H 4.444622 8.538647 6.761853 3.911817 2.516201 48 H 3.115902 7.775870 5.644765 3.736527 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307181 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291962 4.959199 4.300407 0.000000 40 H 4.750649 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872416 10.181845 7.468393 5.552245 42 H 11.069565 12.229792 13.941320 11.687595 9.578402 43 H 9.649595 11.089927 13.089015 11.590435 9.267709 44 H 5.959315 7.005690 8.971314 8.263967 6.072731 45 H 4.826639 5.466980 7.273216 6.602136 4.538001 46 H 5.805927 6.864297 8.441843 6.355403 4.010039 47 H 5.389040 6.971808 8.869958 7.526430 5.130894 48 H 6.710899 8.106940 9.920524 8.073316 5.681910 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551776 7.167040 6.063527 1.778651 0.000000 46 H 3.526547 6.486303 6.131790 4.755638 4.373538 47 H 4.898590 6.915769 6.024327 4.920831 4.846717 48 H 3.518229 5.189465 4.628740 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460897752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000005 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2356 80. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000176 -0.000003597 -0.000001721 2 9 -0.000001086 -0.000001582 -0.000000373 3 9 0.000001550 0.000003799 0.000001315 4 8 0.000000600 0.000001194 0.000000304 5 7 -0.000002533 0.000000956 0.000001091 6 7 -0.000002551 0.000001742 0.000001782 7 7 -0.000003806 0.000002744 0.000002502 8 7 0.000000738 -0.000001331 -0.000000752 9 7 0.000001207 0.000001212 0.000000223 10 6 -0.000003064 0.000002686 0.000002263 11 6 -0.000002875 0.000001564 0.000001472 12 6 -0.000001724 -0.000000171 0.000000470 13 6 0.000000186 -0.000000166 0.000000014 14 6 0.000000646 -0.000001325 -0.000000800 15 6 0.000002376 -0.000000978 -0.000001283 16 6 0.000000229 -0.000001845 -0.000001198 17 6 0.000000094 -0.000003397 -0.000001582 18 6 0.000000401 -0.000001904 -0.000000881 19 6 0.000001294 0.000000619 0.000000265 20 6 0.000000535 -0.000001245 -0.000000755 21 6 -0.000000053 -0.000001836 -0.000000946 22 6 -0.000000210 -0.000001112 -0.000000519 23 6 0.000000829 0.000000073 -0.000000331 24 6 0.000001504 0.000000735 -0.000000558 25 6 0.000001286 0.000000045 -0.000000401 26 6 0.000000145 0.000000706 0.000000256 27 6 0.000000757 0.000001979 0.000000717 28 6 0.000001068 0.000002412 0.000000725 29 6 0.000000326 0.000001677 0.000000697 30 6 -0.000000320 0.000000283 0.000000237 31 6 -0.000000291 -0.000000230 -0.000000029 32 1 -0.000003495 0.000003589 0.000002843 33 1 -0.000003042 0.000001050 0.000001556 34 1 0.000000620 0.000000681 0.000000139 35 1 0.000000254 -0.000002132 -0.000001080 36 1 -0.000000160 -0.000004210 -0.000001906 37 1 -0.000000594 -0.000002960 -0.000001191 38 1 -0.000000324 -0.000001808 -0.000000684 39 1 0.000002116 0.000001719 0.000000174 40 1 0.000001795 0.000000580 -0.000000258 41 1 0.000001232 0.000002631 0.000000847 42 1 0.000000521 0.000002087 0.000000799 43 1 -0.000000717 -0.000000403 0.000000036 44 1 -0.000002220 -0.000001108 0.000000239 45 1 -0.000001907 -0.000000725 0.000000254 46 1 0.000002921 -0.000000162 -0.000000993 47 1 0.000002986 -0.000001902 -0.000001844 48 1 0.000002579 -0.000000634 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004210 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000105 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 96 105 108 110 112 188 DE= 1.00D-11 DEPred=-1.05D-11 R=-9.51D-01 Trust test=-9.51D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00101 0.00194 0.00327 0.00377 0.00455 Eigenvalues --- 0.00722 0.00878 0.01015 0.01394 0.01619 Eigenvalues --- 0.01717 0.01822 0.01894 0.02040 0.02107 Eigenvalues --- 0.02150 0.02153 0.02182 0.02192 0.02205 Eigenvalues --- 0.02210 0.02220 0.02233 0.02237 0.02257 Eigenvalues --- 0.02269 0.02285 0.02300 0.02352 0.02407 Eigenvalues --- 0.02517 0.02856 0.03537 0.04473 0.04550 Eigenvalues --- 0.04693 0.05087 0.05198 0.05407 0.05565 Eigenvalues --- 0.05673 0.05832 0.06620 0.06854 0.07273 Eigenvalues --- 0.08063 0.08627 0.09014 0.09674 0.12390 Eigenvalues --- 0.15033 0.15435 0.15663 0.15767 0.15910 Eigenvalues --- 0.15934 0.15963 0.15995 0.15997 0.16005 Eigenvalues --- 0.16015 0.16027 0.16182 0.17122 0.17744 Eigenvalues --- 0.18776 0.19852 0.20627 0.22004 0.22132 Eigenvalues --- 0.22688 0.22801 0.22928 0.23787 0.24297 Eigenvalues --- 0.24433 0.24540 0.24686 0.24905 0.24989 Eigenvalues --- 0.25282 0.25705 0.25933 0.26735 0.28201 Eigenvalues --- 0.28721 0.29638 0.29974 0.30525 0.32251 Eigenvalues --- 0.33106 0.33757 0.34156 0.34536 0.34600 Eigenvalues --- 0.34651 0.34914 0.35101 0.35309 0.35452 Eigenvalues --- 0.35499 0.35505 0.35554 0.35576 0.35675 Eigenvalues --- 0.35802 0.35942 0.36311 0.36818 0.37483 Eigenvalues --- 0.38094 0.40388 0.41913 0.42530 0.42919 Eigenvalues --- 0.43884 0.44271 0.45545 0.45845 0.46252 Eigenvalues --- 0.46676 0.47074 0.47299 0.47699 0.48059 Eigenvalues --- 0.49200 0.49423 0.50223 0.51829 0.53372 Eigenvalues --- 0.53998 0.54812 0.55845 0.60228 0.63554 Eigenvalues --- 0.66784 0.69537 1.29227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.17006755D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23843 0.76157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 -0.00000 0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 -0.00000 0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 0.00000 -0.00000 -3.13323 D113 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 -0.00000 0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.608006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941688 6.658600 2 9 0 -2.021700 10.798217 2.891778 3 9 0 2.340160 9.548757 -0.065739 4 8 0 1.107780 8.410814 4.429561 5 7 0 1.137120 11.162258 5.060786 6 7 0 2.176239 10.890427 5.875300 7 7 0 2.718757 12.534277 4.423065 8 7 0 -0.480995 7.355511 6.489421 9 7 0 3.709328 4.232317 12.048009 10 6 0 3.097572 11.737420 5.457427 11 6 0 1.479988 12.138110 4.199627 12 6 0 -0.086321 10.389869 5.134534 13 6 0 -0.045582 9.171311 4.177168 14 6 0 -1.328653 8.303233 4.362004 15 6 0 -1.298320 7.074211 3.443599 16 6 0 -1.460455 7.856830 5.794845 17 6 0 -2.194788 7.253674 8.031968 18 6 0 -0.875200 7.013576 7.768238 19 6 0 2.936693 4.705261 11.327126 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141862 6.379973 10.075015 22 6 0 0.780144 5.813314 10.940731 23 6 0 1.975531 5.291969 10.432131 24 6 0 2.241570 5.342703 9.059766 25 6 0 1.310154 5.908436 8.201738 26 6 0 0.055294 9.666600 2.739411 27 6 0 1.169648 9.361771 1.958932 28 6 0 1.256986 9.855262 0.666161 29 6 0 0.273915 10.652381 0.102187 30 6 0 -0.842611 10.962895 0.872024 31 6 0 -0.929584 10.468176 2.162356 32 1 0 4.074020 11.786700 5.917638 33 1 0 0.802442 12.521181 3.448684 34 1 0 0.991276 7.991011 5.300423 35 1 0 -2.195760 8.921220 4.114654 36 1 0 -2.751481 7.047862 8.934009 37 1 0 -1.055118 6.803934 10.478668 38 1 0 0.585982 5.779346 12.006704 39 1 0 3.170529 4.938122 8.674142 40 1 0 1.505545 5.945712 7.136339 41 1 0 1.963375 8.748351 2.365255 42 1 0 0.385679 11.017526 -0.911559 43 1 0 -1.644745 11.582278 0.488371 44 1 0 -0.932474 11.037364 4.898124 45 1 0 -0.174728 10.048380 6.167506 46 1 0 -0.407987 6.477760 3.652729 47 1 0 -2.184016 6.456660 3.607627 48 1 0 -1.277962 7.380588 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664640 4.225886 4.798062 0.000000 5 N 5.452979 3.849061 5.507445 2.823075 0.000000 6 N 5.976541 5.150981 6.092856 3.062719 1.347996 7 N 7.640049 5.275479 5.404260 4.426990 2.188767 8 N 2.555761 5.212392 7.465880 2.807293 4.376141 9 N 9.344697 12.640897 13.299701 9.070206 10.171608 10 C 7.251161 5.802724 5.989097 4.010249 2.081228 11 C 6.587524 3.970844 5.063398 3.752885 1.345897 12 C 4.073192 2.990385 5.799838 2.416510 1.448734 13 C 4.022441 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439742 3.839578 15 C 3.722831 3.833537 5.628265 2.923686 5.025812 16 C 1.735085 4.170678 7.187054 2.960866 4.267563 17 C 1.717396 6.246223 9.560650 5.022277 5.933512 18 C 2.539891 6.278362 8.839506 4.126893 5.347082 19 C 8.189898 11.526703 12.394058 8.040675 9.175963 20 C 3.985000 7.572572 9.566486 4.811178 6.058068 21 C 4.697757 8.640230 10.910386 6.128383 7.046172 22 C 6.072624 9.873461 11.727300 7.017812 7.956908 23 C 6.756355 10.156454 11.333952 6.819900 8.000910 24 C 6.293369 9.272658 10.048654 5.669002 7.146948 25 C 4.977360 7.950277 9.091977 4.531244 6.123575 26 C 5.238765 2.370164 3.619858 2.354003 2.965826 27 C 6.417259 3.621917 2.346136 2.648047 3.586686 28 C 7.574844 4.073366 1.342717 4.033840 4.586429 29 C 7.798152 3.615651 2.348522 4.944302 5.058933 30 C 6.863501 2.344520 3.606829 4.793038 4.637328 31 C 5.543789 1.354142 4.062138 3.677473 3.626832 32 H 8.053007 6.876826 6.619325 4.733874 3.122419 33 H 6.741875 3.354777 4.852943 4.236800 2.134843 34 H 4.181188 4.770744 5.748196 0.973760 3.183631 35 H 2.831890 2.246963 6.200328 3.357537 4.126198 36 H 2.453792 7.148867 10.638362 6.086180 6.859397 37 H 4.418927 8.628411 11.412558 6.622075 7.290702 38 H 6.772908 10.727113 12.768300 8.038034 8.804843 39 H 7.120560 9.733227 9.916299 5.859266 7.478701 40 H 4.917201 7.348780 8.096200 3.682607 5.626368 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830677 4.506544 2.587024 5.986981 6.021173 43 H 7.284440 2.556015 4.507962 5.759128 5.368629 44 H 4.099389 2.295436 6.129113 3.358713 2.079731 45 H 3.528888 3.834573 6.740002 2.710517 2.046093 46 H 4.207821 4.674341 5.550707 2.576376 5.129766 47 H 3.481430 4.403170 6.597185 3.915381 5.940056 48 H 4.618354 3.532675 4.883507 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464713 6.428674 0.000000 9 N 9.207774 11.315632 7.629617 0.000000 10 C 1.319421 1.359553 5.750851 10.006827 0.000000 11 C 2.202126 1.319630 5.653482 11.360836 2.087867 12 C 2.432790 3.601824 3.346462 10.005924 3.472366 13 C 3.282606 4.360227 2.972074 10.022132 4.254809 14 C 4.611714 5.855509 2.478428 10.051283 5.708333 15 C 5.705193 6.848984 3.166098 10.353200 6.717506 16 C 4.736531 6.420756 1.301190 8.886270 5.995702 17 C 6.081370 8.065474 2.308009 7.753435 7.398738 18 C 5.284360 7.388155 1.381191 6.860739 6.590711 19 C 8.279914 10.440644 6.489054 1.157718 9.161360 20 C 5.670752 7.897845 2.466489 5.386493 6.901269 21 C 6.584481 8.831938 3.731377 4.830817 7.779351 22 C 7.306486 9.560833 4.876782 3.507953 8.398341 23 C 7.221337 9.439930 5.083079 2.596146 8.218911 24 C 6.397056 8.570031 4.250934 3.509539 7.389317 25 C 5.566206 7.756565 2.869543 4.833136 6.686043 26 C 3.978688 4.260551 4.437489 11.381273 4.575080 27 C 4.322957 4.305402 5.222550 11.599601 4.647587 28 C 5.389965 4.840271 6.571125 12.929731 5.466855 29 C 6.083119 5.309310 7.227447 13.990066 6.150524 30 C 5.843927 5.269011 6.685741 13.817506 6.095150 31 C 4.859052 4.763399 5.349150 12.575037 5.355974 32 H 2.099207 2.151594 6.380480 9.735663 1.080589 33 H 3.230348 2.149850 6.130044 12.292422 3.149119 34 H 3.184531 4.939151 1.996286 8.188132 4.300782 35 H 5.108036 6.107518 3.321352 10.945044 6.144379 36 H 6.957257 8.965092 3.350487 7.704955 8.263777 37 H 6.952128 9.151463 4.067917 5.637019 8.172942 38 H 8.139175 10.377350 5.836365 3.485727 9.203248 39 H 6.652222 8.716497 4.893916 3.488759 7.522170 40 H 5.146869 7.227927 2.520393 5.649503 6.236761 41 H 4.117550 4.374748 4.992363 10.825832 4.447748 42 H 7.020237 6.016810 8.302769 15.001203 6.959640 43 H 6.640602 5.952166 7.431855 14.707592 6.870601 44 H 3.261988 3.974660 4.036347 10.907605 4.128459 45 H 2.514254 4.194641 2.729280 9.137439 3.750336 46 H 5.575811 6.859398 2.970285 9.616393 6.573424 47 H 6.619097 7.851086 3.465969 10.531820 7.694372 48 H 6.029979 6.829786 4.171012 11.311889 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956441 2.519247 1.506547 2.483372 17 C 7.214467 4.761982 4.812058 3.914128 4.678567 18 C 6.674034 4.354087 4.270816 3.670322 4.345711 19 C 10.400504 8.933173 8.942118 8.924770 9.257281 20 C 7.397378 5.332077 5.290030 4.937468 5.477216 21 C 8.384910 6.363230 6.525752 6.143769 6.767203 22 C 9.270129 7.443623 7.596298 7.343458 7.881424 23 C 9.271424 7.635728 7.632742 7.538686 7.920483 24 C 8.389190 6.804440 6.612796 6.601530 6.860777 25 C 7.406388 5.607239 5.355515 5.238504 5.550050 26 C 3.204738 2.505950 1.524018 2.531182 3.008094 27 C 3.581213 3.566356 2.536460 3.624468 3.678048 28 C 4.212660 4.696449 3.806789 4.770071 4.688069 29 C 4.522280 5.052049 4.347541 5.121793 5.142009 30 C 4.224753 4.366844 3.843046 4.414748 4.684286 31 C 3.570040 3.090481 2.553975 3.112023 3.646444 32 H 3.131142 4.457894 5.180793 6.613880 7.562437 33 H 1.081539 2.859105 3.531497 4.813191 5.838040 34 H 4.318451 2.635005 1.931291 2.521940 3.087161 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138201 5.719099 5.870133 4.950114 5.679522 37 H 8.620124 6.508245 6.806801 6.303673 7.044458 38 H 10.108589 8.302748 8.556047 8.275100 8.863071 39 H 8.644018 7.270312 6.963191 7.082454 7.203614 40 H 6.853519 5.127552 4.644048 4.613840 4.771948 41 H 3.884463 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096883 5.430437 6.173879 6.111710 43 H 4.883271 5.043547 4.687996 5.084986 5.401486 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991920 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761375 10.327933 6.781750 27 C 4.888407 7.255706 6.591165 10.609835 7.425905 28 C 6.138535 8.540381 7.941088 11.958265 8.807421 29 C 6.574915 8.973691 8.563276 12.979133 9.578881 30 C 5.853507 8.176277 7.947071 12.757362 9.094503 31 C 4.505101 6.810735 6.585069 11.495752 7.753088 32 H 6.788915 8.019767 7.120548 8.983477 7.223178 33 H 5.690461 7.598455 7.197690 11.301039 8.072312 34 H 2.504684 4.260986 3.244876 7.134561 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209214 6.600766 2.935604 37 H 4.817788 2.736321 2.724473 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405574 40 H 3.774802 4.025590 2.684693 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879730 6.994635 42 H 7.640293 10.040521 9.641592 14.004920 10.652592 43 H 6.486262 8.714655 8.629119 13.629437 9.850482 44 H 3.346442 5.072547 4.942844 9.818252 6.063561 45 H 2.568046 3.920108 3.501862 8.053046 4.426047 46 H 2.756480 4.792956 4.176457 8.557161 5.071392 47 H 2.695911 4.495568 4.397026 9.427604 5.582292 48 H 3.437557 5.712122 5.400465 10.232186 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040639 9.090372 9.055531 7.963841 6.747999 27 C 8.745398 9.665194 9.434396 8.229445 7.135678 28 C 10.127238 11.051312 10.803430 9.580459 8.506773 29 C 10.857423 11.880525 11.761686 10.597291 9.443598 30 C 10.304818 11.424989 11.467213 10.398935 9.160058 31 C 8.941146 10.082201 10.179488 9.159746 7.891882 32 H 8.018113 8.471270 8.183265 7.399725 6.885496 33 H 9.083744 10.056179 10.119594 9.224201 8.159516 34 H 5.164899 6.049795 5.881157 4.765441 3.585587 35 H 6.797230 8.069102 8.395335 7.546510 6.170297 36 H 2.925420 4.245399 5.260434 5.277683 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140748 8.776173 7.516137 6.523524 42 H 11.936918 12.950529 12.805816 11.622189 10.488549 43 H 11.010285 12.182482 12.310676 11.291792 10.020976 44 H 7.008321 8.169263 8.490659 7.734532 6.499936 45 H 5.359750 6.452228 6.740481 6.028853 4.845835 46 H 6.428541 7.414048 7.283374 6.127361 4.895878 47 H 6.782579 7.935650 8.076644 7.110030 5.797899 48 H 7.827482 8.928381 8.918390 7.807353 6.525330 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476040 6.264514 7.038959 7.092964 33 H 3.034787 3.512275 3.880228 3.869212 3.431273 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020846 4.968500 5.019572 4.063754 36 H 7.287579 8.329533 9.607633 10.007330 9.163344 37 H 8.326101 9.169406 10.532887 11.146669 10.470421 38 H 10.063552 10.683265 12.069434 12.867066 12.364916 39 H 8.202696 8.286510 9.589978 10.701474 10.643131 40 H 5.939799 6.211911 7.563701 8.552716 8.362273 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349250 3.698027 4.806167 5.522572 5.295060 47 H 4.008993 4.733384 5.660672 5.994465 5.439582 48 H 2.668673 3.179045 3.942082 4.286195 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928643 4.897657 0.000000 35 H 2.794234 7.125438 4.732067 3.525413 0.000000 36 H 7.802124 8.839827 8.525044 5.301010 5.200430 37 H 9.088645 8.481686 9.249763 5.693074 6.803281 38 H 11.008781 9.237501 10.896738 7.073184 8.938340 39 H 9.476064 7.437582 9.508735 5.044924 8.090183 40 H 7.150038 6.496110 7.571655 2.796124 5.628845 41 H 3.371672 5.128919 4.093389 3.183356 4.515383 42 H 3.388311 7.799578 4.631025 6.936517 6.026703 43 H 2.134222 7.888156 3.953950 6.557564 4.531531 44 H 2.794353 5.163903 2.704168 3.625318 2.586074 45 H 4.097226 4.597396 3.802841 2.518763 3.093422 46 H 4.291468 7.307738 6.166824 2.638704 3.062679 47 H 4.444623 8.538646 6.761850 3.911811 2.516202 48 H 3.115902 7.775871 5.644762 3.736523 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307189 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750644 4.297057 4.959206 2.480373 0.000000 41 H 8.262570 8.872402 10.181834 7.468409 5.552265 42 H 11.069563 12.229780 13.941312 11.687609 9.578417 43 H 9.649590 11.089917 13.089009 11.590450 9.267723 44 H 5.959302 7.005672 8.971309 8.264001 6.072765 45 H 4.826625 5.466959 7.273209 6.602175 4.538044 46 H 5.805936 6.864299 8.441839 6.355379 4.010014 47 H 5.389051 6.971815 8.869957 7.526399 5.130861 48 H 6.710905 8.106941 9.920521 8.073300 5.681895 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957376 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526547 6.486302 6.131789 4.755637 4.373538 47 H 4.898590 6.915770 6.024328 4.920832 4.846717 48 H 3.518231 5.189466 4.628740 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459857440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000003 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3096. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3096. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000034 -0.000003693 -0.000001744 2 9 -0.000001066 -0.000001536 -0.000000374 3 9 0.000001563 0.000003774 0.000001288 4 8 0.000000598 0.000001124 0.000000313 5 7 -0.000002386 0.000000883 0.000001267 6 7 -0.000002620 0.000001724 0.000001587 7 7 -0.000003516 0.000002758 0.000002402 8 7 0.000000652 -0.000001143 -0.000000712 9 7 0.000001194 0.000001277 0.000000227 10 6 -0.000003218 0.000002720 0.000002342 11 6 -0.000003052 0.000001554 0.000001682 12 6 -0.000001693 -0.000000248 0.000000415 13 6 -0.000000012 -0.000000013 0.000000045 14 6 0.000000721 -0.000001302 -0.000000878 15 6 0.000002394 -0.000000989 -0.000001242 16 6 0.000000567 -0.000001915 -0.000001029 17 6 0.000000068 -0.000003371 -0.000001583 18 6 0.000000448 -0.000001929 -0.000001128 19 6 0.000001069 0.000000701 0.000000031 20 6 0.000000548 -0.000001262 -0.000000779 21 6 -0.000000043 -0.000001957 -0.000000888 22 6 0.000000075 -0.000001302 -0.000000637 23 6 0.000000887 0.000000062 -0.000000283 24 6 0.000001499 0.000000774 -0.000000152 25 6 0.000001333 0.000000101 -0.000000391 26 6 0.000000141 0.000000591 0.000000247 27 6 0.000000815 0.000001954 0.000000655 28 6 0.000000961 0.000002454 0.000000826 29 6 0.000000386 0.000001650 0.000000671 30 6 -0.000000267 0.000000298 0.000000213 31 6 -0.000000392 -0.000000205 0.000000007 32 1 -0.000003471 0.000003593 0.000002809 33 1 -0.000003055 0.000001115 0.000001495 34 1 0.000000609 0.000000703 0.000000142 35 1 0.000000233 -0.000002105 -0.000001071 36 1 -0.000000169 -0.000004205 -0.000001926 37 1 -0.000000651 -0.000003012 -0.000001208 38 1 -0.000000351 -0.000001855 -0.000000753 39 1 0.000002085 0.000001821 0.000000192 40 1 0.000001795 0.000000646 -0.000000259 41 1 0.000001233 0.000002612 0.000000845 42 1 0.000000515 0.000002089 0.000000821 43 1 -0.000000711 -0.000000388 0.000000048 44 1 -0.000002254 -0.000001094 0.000000214 45 1 -0.000001866 -0.000000737 0.000000230 46 1 0.000002905 -0.000000166 -0.000001000 47 1 0.000002947 -0.000001922 -0.000001850 48 1 0.000002589 -0.000000629 -0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 Search for a local minimum. Step number 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 96 105 108 110 112 189 DE= 5.37D-11 DEPred=-4.61D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00180 0.00223 0.00380 0.00433 0.00465 Eigenvalues --- 0.00727 0.00945 0.01008 0.01434 0.01612 Eigenvalues --- 0.01703 0.01823 0.01896 0.02039 0.02107 Eigenvalues --- 0.02150 0.02154 0.02183 0.02190 0.02204 Eigenvalues --- 0.02210 0.02218 0.02233 0.02237 0.02256 Eigenvalues --- 0.02270 0.02289 0.02298 0.02373 0.02414 Eigenvalues --- 0.02516 0.02828 0.03565 0.04517 0.04664 Eigenvalues --- 0.04872 0.05181 0.05282 0.05490 0.05562 Eigenvalues --- 0.05678 0.05843 0.06655 0.06884 0.07326 Eigenvalues --- 0.07976 0.08559 0.08740 0.09634 0.12368 Eigenvalues --- 0.14967 0.15403 0.15669 0.15757 0.15910 Eigenvalues --- 0.15945 0.15965 0.15996 0.15997 0.16005 Eigenvalues --- 0.16013 0.16027 0.16182 0.17079 0.17659 Eigenvalues --- 0.18772 0.19884 0.20878 0.22004 0.22159 Eigenvalues --- 0.22813 0.22851 0.23057 0.23800 0.24186 Eigenvalues --- 0.24465 0.24548 0.24682 0.24899 0.24987 Eigenvalues --- 0.25227 0.25676 0.25971 0.26798 0.28422 Eigenvalues --- 0.28675 0.29206 0.29972 0.30534 0.32144 Eigenvalues --- 0.33087 0.33987 0.34146 0.34526 0.34603 Eigenvalues --- 0.34657 0.34933 0.35150 0.35246 0.35445 Eigenvalues --- 0.35495 0.35502 0.35560 0.35577 0.35669 Eigenvalues --- 0.35801 0.35950 0.36267 0.36809 0.37070 Eigenvalues --- 0.38186 0.39361 0.41284 0.42549 0.43119 Eigenvalues --- 0.43292 0.44380 0.45484 0.45848 0.46242 Eigenvalues --- 0.46445 0.47045 0.47201 0.47582 0.48034 Eigenvalues --- 0.48737 0.49285 0.50321 0.51813 0.53345 Eigenvalues --- 0.53483 0.54084 0.55814 0.60106 0.62915 Eigenvalues --- 0.65909 0.69108 1.29456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.56554233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79629303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 -0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 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-0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 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 0.000017 0.000004 NO Predicted change in Energy=-5.397601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962876 7.941669 6.658593 2 9 0 -2.021696 10.798227 2.891784 3 9 0 2.340151 9.548751 -0.065745 4 8 0 1.107776 8.410805 4.429555 5 7 0 1.137130 11.162248 5.060787 6 7 0 2.176251 10.890409 5.875295 7 7 0 2.718771 12.534264 4.423067 8 7 0 -0.480997 7.355516 6.489422 9 7 0 3.709335 4.232345 12.048017 10 6 0 3.097586 11.737401 5.457423 11 6 0 1.479998 12.138103 4.199632 12 6 0 -0.086313 10.389864 5.134536 13 6 0 -0.045583 9.171308 4.177167 14 6 0 -1.328658 8.303236 4.362004 15 6 0 -1.298332 7.074215 3.443596 16 6 0 -1.460458 7.856829 5.794844 17 6 0 -2.194795 7.253656 8.031961 18 6 0 -0.875203 7.013572 7.768236 19 6 0 2.936699 4.705282 11.327132 20 6 0 0.108123 6.427775 8.697543 21 6 0 -0.141875 6.379955 10.075012 22 6 0 0.780133 5.813302 10.940730 23 6 0 1.975534 5.291984 10.432135 24 6 0 2.241584 5.342738 9.059773 25 6 0 1.310166 5.908464 8.201743 26 6 0 0.055292 9.666599 2.739411 27 6 0 1.169643 9.361766 1.958928 28 6 0 1.256980 9.855260 0.666159 29 6 0 0.273912 10.652385 0.102188 30 6 0 -0.842610 10.962903 0.872028 31 6 0 -0.929583 10.468182 2.162359 32 1 0 4.074035 11.786675 5.917631 33 1 0 0.802452 12.521182 3.448693 34 1 0 0.991274 7.991006 5.300419 35 1 0 -2.195763 8.921227 4.114658 36 1 0 -2.751490 7.047837 8.933999 37 1 0 -1.055142 6.803894 10.478662 38 1 0 0.585963 5.779318 12.006701 39 1 0 3.170554 4.938178 8.674153 40 1 0 1.505566 5.945755 7.136346 41 1 0 1.963367 8.748342 2.365248 42 1 0 0.385676 11.017532 -0.911557 43 1 0 -1.644743 11.582291 0.488378 44 1 0 -0.932465 11.037364 4.898129 45 1 0 -0.174720 10.048373 6.167506 46 1 0 -0.408003 6.477759 3.652723 47 1 0 -2.184032 6.456669 3.607624 48 1 0 -1.277975 7.380595 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664644 4.225886 4.798061 0.000000 5 N 5.452996 3.849060 5.507446 2.823076 0.000000 6 N 5.976559 5.150980 6.092854 3.062718 1.347996 7 N 7.640067 5.275478 5.404265 4.426993 2.188767 8 N 2.555761 5.212389 7.465880 2.807291 4.376133 9 N 9.344697 12.640890 13.299701 9.070204 10.171587 10 C 7.251179 5.802723 5.989097 4.010250 2.081228 11 C 6.587540 3.970843 5.063403 3.752888 1.345897 12 C 4.073208 2.990385 5.799838 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722820 3.833538 5.628265 2.923686 5.025813 16 C 1.735085 4.170680 7.187053 2.960866 4.267564 17 C 1.717396 6.246228 9.560650 5.022280 5.933523 18 C 2.539891 6.278363 8.839507 4.126894 5.347081 19 C 8.189898 11.526697 12.394059 8.040673 9.175943 20 C 3.985000 7.572570 9.566486 4.811178 6.058060 21 C 4.697756 8.640233 10.910393 6.128390 7.046179 22 C 6.072623 9.873462 11.727306 7.017818 7.956909 23 C 6.756355 10.156448 11.333953 6.819898 8.000894 24 C 6.293371 9.272648 10.048648 5.668992 7.146916 25 C 4.977361 7.950267 9.091970 4.531233 6.123545 26 C 5.238770 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574846 4.073366 1.342718 4.033840 4.586429 29 C 7.798155 3.615651 2.348522 4.944301 5.058933 30 C 6.863506 2.344520 3.606829 4.793037 4.637328 31 C 5.543795 1.354142 4.062138 3.677473 3.626832 32 H 8.053025 6.876824 6.619323 4.733874 3.122419 33 H 6.741891 3.354777 4.852952 4.236804 2.134843 34 H 4.181193 4.770744 5.748196 0.973760 3.183626 35 H 2.831891 2.246964 6.200328 3.357537 4.126198 36 H 2.453791 7.148873 10.638363 6.086183 6.859411 37 H 4.418926 8.628420 11.412570 6.622089 7.290725 38 H 6.772907 10.727116 12.768310 8.038044 8.804853 39 H 7.120562 9.733212 9.916288 5.859249 7.478655 40 H 4.917204 7.348766 8.096186 3.682584 5.626321 41 H 6.584179 4.512206 2.586957 2.259941 3.711541 42 H 8.830680 4.506544 2.587024 5.986981 6.021173 43 H 7.284446 2.556015 4.507962 5.759128 5.368628 44 H 4.099406 2.295436 6.129113 3.358713 2.079731 45 H 3.528907 3.834574 6.740002 2.710517 2.046093 46 H 4.207809 4.674342 5.550707 2.576377 5.129768 47 H 3.481413 4.403170 6.597184 3.915382 5.940057 48 H 4.618345 3.532675 4.883506 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464704 6.428667 0.000000 9 N 9.207749 11.315606 7.629617 0.000000 10 C 1.319421 1.359553 5.750843 10.006799 0.000000 11 C 2.202126 1.319630 5.653475 11.360814 2.087867 12 C 2.432790 3.601824 3.346454 10.005908 3.472366 13 C 3.282605 4.360229 2.972071 10.022128 4.254810 14 C 4.611713 5.855510 2.478428 10.051284 5.708333 15 C 5.705193 6.848986 3.166105 10.353213 6.717507 16 C 4.736532 6.420757 1.301190 8.886271 5.995704 17 C 6.081383 8.065486 2.308009 7.753436 7.398751 18 C 5.284360 7.388156 1.381191 6.860739 6.590711 19 C 8.279891 10.440621 6.489054 1.157718 9.161335 20 C 5.670744 7.897838 2.466489 5.386494 6.901261 21 C 6.584491 8.831948 3.731378 4.830817 7.779362 22 C 7.306489 9.560835 4.876784 3.507953 8.398345 23 C 7.221318 9.439911 5.083080 2.596146 8.218891 24 C 6.397016 8.569994 4.250933 3.509539 7.389275 25 C 5.566169 7.756532 2.869542 4.833136 6.686006 26 C 3.978687 4.260554 4.437487 11.381269 4.575081 27 C 4.322955 4.305406 5.222549 11.599599 4.647588 28 C 5.389963 4.840274 6.571124 12.929729 5.466854 29 C 6.083117 5.309312 7.227446 13.990063 6.150523 30 C 5.843925 5.269012 6.685739 13.817501 6.095149 31 C 4.859051 4.763400 5.349148 12.575032 5.355973 32 H 2.099207 2.151593 6.380472 9.735632 1.080589 33 H 3.230348 2.149850 6.130038 12.292402 3.149119 34 H 3.184524 4.939149 1.996285 8.188129 4.300777 35 H 5.108035 6.107519 3.321351 10.945043 6.144379 36 H 6.957274 8.965107 3.350487 7.704956 8.263794 37 H 6.952156 9.151491 4.067919 5.637018 8.172972 38 H 8.139189 10.377363 5.836366 3.485726 9.203263 39 H 6.652165 8.716443 4.893915 3.488760 7.522109 40 H 5.146811 7.227877 2.520391 5.649503 6.236704 41 H 4.117548 4.374753 4.992363 10.825832 4.447749 42 H 7.020235 6.016812 8.302769 15.001201 6.959639 43 H 6.640600 5.952166 7.431853 14.707586 6.870600 44 H 3.261988 3.974659 4.036339 10.907588 4.128459 45 H 2.514255 4.194641 2.729270 9.137421 3.750336 46 H 5.575811 6.859402 2.970293 9.616408 6.573426 47 H 6.619097 7.851088 3.465979 10.531839 7.694373 48 H 6.029977 6.829787 4.171018 11.311901 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519247 1.506547 2.483372 17 C 7.214477 4.761992 4.812062 3.914128 4.678561 18 C 6.674034 4.354086 4.270816 3.670323 4.345713 19 C 10.400484 8.933158 8.942113 8.924771 9.257293 20 C 7.397371 5.332070 5.290029 4.937468 5.477222 21 C 8.384918 6.363235 6.525757 6.143771 6.767205 22 C 9.270131 7.443624 7.596301 7.343460 7.881430 23 C 9.271408 7.635715 7.632738 7.538687 7.920494 24 C 8.389158 6.804416 6.612785 6.601531 6.860792 25 C 7.406359 5.607215 5.355504 5.238504 5.550063 26 C 3.204741 2.505950 1.524018 2.531182 3.008094 27 C 3.581218 3.566356 2.536460 3.624467 3.678047 28 C 4.212665 4.696449 3.806788 4.770070 4.688069 29 C 4.522283 5.052049 4.347541 5.121793 5.142009 30 C 4.224755 4.366844 3.843046 4.414748 4.684286 31 C 3.570042 3.090480 2.553974 3.112023 3.646444 32 H 3.131142 4.457894 5.180793 6.613880 7.562437 33 H 1.081539 2.859106 3.531500 4.813193 5.838044 34 H 4.318450 2.635001 1.931290 2.521942 3.087166 35 H 4.885359 2.765288 2.165576 1.093144 2.160361 36 H 8.138215 5.719111 5.870138 4.950113 5.679515 37 H 8.620147 6.508263 6.806812 6.303677 7.044456 38 H 10.108599 8.302755 8.556053 8.275102 8.863074 39 H 8.643972 7.270279 6.963175 7.082454 7.203633 40 H 6.853475 5.127517 4.644028 4.613839 4.771967 41 H 3.884468 3.816378 2.738217 3.875897 3.821547 42 H 5.345791 6.096883 5.430436 6.173879 6.111709 43 H 4.883271 5.043547 4.687996 5.084986 5.401487 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763497 4.186622 46 H 5.991924 4.195690 2.767958 2.164035 1.091870 47 H 6.786331 4.711889 3.502371 2.170383 1.092123 48 H 5.787556 4.240165 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938569 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327929 6.781749 27 C 4.888407 7.255708 6.591166 10.609834 7.425905 28 C 6.138535 8.540383 7.941089 11.958264 8.807421 29 C 6.574915 8.973693 8.563277 12.979130 9.578880 30 C 5.853508 8.176280 7.947072 12.757358 9.094502 31 C 4.505102 6.810739 6.585069 11.495747 7.753086 32 H 6.788916 8.019780 7.120548 8.983449 7.223170 33 H 5.690463 7.598464 7.197690 11.301022 8.072306 34 H 2.504685 4.260990 3.244878 7.134558 3.842408 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736318 2.724473 4.588993 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673430 3.405573 40 H 3.774801 4.025593 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879730 6.994635 42 H 7.640293 10.040523 9.641593 14.004918 10.652592 43 H 6.486263 8.714659 8.629120 13.629432 9.850480 44 H 3.346443 5.072556 4.942842 9.818236 6.063554 45 H 2.568047 3.920120 3.501861 8.053029 4.426039 46 H 2.756479 4.792949 4.176459 8.557175 5.071399 47 H 2.695911 4.495560 4.397029 9.427621 5.582301 48 H 3.437557 5.712117 5.400467 10.232197 6.522808 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040644 9.090375 9.055528 7.963832 6.747990 27 C 8.745404 9.665199 9.434395 8.229438 7.135670 28 C 10.127244 11.051317 10.803430 9.580452 8.506766 29 C 10.857429 11.880529 11.761684 10.597283 9.443591 30 C 10.304822 11.424992 11.467210 10.398927 9.160050 31 C 8.941150 10.082203 10.179485 9.159737 7.891873 32 H 8.018126 8.471275 8.183243 7.399679 6.885456 33 H 9.083751 10.056180 10.119579 9.224173 8.159491 34 H 5.164906 6.049800 5.881155 4.765432 3.585576 35 H 6.797231 8.069102 8.395334 7.546509 6.170295 36 H 2.925417 4.245398 5.260435 5.277686 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335572 9.140754 8.776173 7.516130 6.523516 42 H 11.936923 12.950533 12.805815 11.622182 10.488542 43 H 11.010289 12.182483 12.310672 11.291783 10.020968 44 H 7.008325 8.169262 8.490646 7.734509 6.499913 45 H 5.359755 6.452227 6.740466 6.028825 4.845808 46 H 6.428544 7.414055 7.283387 6.127379 4.895895 47 H 6.782581 7.935656 8.076660 7.110053 5.797920 48 H 7.827485 8.928386 8.918399 7.807366 6.525341 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476039 6.264513 7.038958 7.092962 33 H 3.034793 3.512284 3.880236 3.869218 3.431277 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020846 4.968500 5.019573 4.063755 36 H 7.287583 8.329536 9.607634 10.007333 9.163348 37 H 8.326112 9.169418 10.532898 11.146679 10.470431 38 H 10.063559 10.683274 12.069443 12.867073 12.364922 39 H 8.202682 8.286496 9.589965 10.701461 10.643117 40 H 5.939782 6.211894 7.563686 8.552702 8.362259 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349251 3.698027 4.806168 5.522573 5.295060 47 H 4.008992 4.733384 5.660671 5.994464 5.439581 48 H 2.668671 3.179044 3.942080 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978155 4.163942 0.000000 34 H 4.435483 4.928638 4.897657 0.000000 35 H 2.794235 7.125438 4.732068 3.525414 0.000000 36 H 7.802129 8.839845 8.525056 5.301014 5.200430 37 H 9.088655 8.481719 9.249783 5.693087 6.803283 38 H 11.008786 9.237519 10.896746 7.073192 8.938340 39 H 9.476050 7.437513 9.508695 5.044908 8.090181 40 H 7.150023 6.496048 7.571617 2.796100 5.628842 41 H 3.371672 5.128919 4.093397 3.183356 4.515383 42 H 3.388312 7.799576 4.631031 6.936517 6.026704 43 H 2.134222 7.888154 3.953952 6.557564 4.531532 44 H 2.794353 5.163903 2.704166 3.625315 2.586074 45 H 4.097226 4.597396 3.802840 2.518758 3.093422 46 H 4.291469 7.307740 6.166830 2.638710 3.062679 47 H 4.444622 8.538647 6.761853 3.911817 2.516201 48 H 3.115902 7.775870 5.644766 3.736527 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291962 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872415 10.181844 7.468395 5.552247 42 H 11.069565 12.229791 13.941319 11.687597 9.578404 43 H 9.649595 11.089926 13.089014 11.590437 9.267710 44 H 5.959314 7.005688 8.971313 8.263970 6.072733 45 H 4.826639 5.466978 7.273215 6.602138 4.538005 46 H 5.805927 6.864298 8.441844 6.355402 4.010038 47 H 5.389041 6.971809 8.869959 7.526428 5.130892 48 H 6.710899 8.106941 9.920524 8.073316 5.681910 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526547 6.486303 6.131790 4.755637 4.373539 47 H 4.898590 6.915769 6.024327 4.920831 4.846717 48 H 3.518229 5.189465 4.628740 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460440185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2202. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2419 620. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000176 -0.000003617 -0.000001710 2 9 -0.000001081 -0.000001576 -0.000000375 3 9 0.000001552 0.000003796 0.000001310 4 8 0.000000592 0.000001176 0.000000324 5 7 -0.000002510 0.000000930 0.000001149 6 7 -0.000002575 0.000001776 0.000001742 7 7 -0.000003733 0.000002745 0.000002500 8 7 0.000000744 -0.000001267 -0.000000845 9 7 0.000001225 0.000001208 0.000000241 10 6 -0.000003091 0.000002676 0.000002268 11 6 -0.000002913 0.000001537 0.000001499 12 6 -0.000001699 -0.000000178 0.000000465 13 6 0.000000136 -0.000000135 0.000000012 14 6 0.000000667 -0.000001315 -0.000000791 15 6 0.000002377 -0.000000979 -0.000001273 16 6 0.000000281 -0.000001879 -0.000001153 17 6 0.000000006 -0.000003382 -0.000001576 18 6 0.000000377 -0.000001886 -0.000000941 19 6 0.000000923 0.000000842 -0.000000083 20 6 0.000000538 -0.000001245 -0.000000752 21 6 -0.000000039 -0.000001886 -0.000000806 22 6 0.000000096 -0.000001262 -0.000000631 23 6 0.000000960 -0.000000002 -0.000000215 24 6 0.000001473 0.000000719 -0.000000186 25 6 0.000001419 -0.000000002 -0.000000407 26 6 0.000000149 0.000000694 0.000000243 27 6 0.000000761 0.000001974 0.000000709 28 6 0.000001051 0.000002416 0.000000741 29 6 0.000000342 0.000001676 0.000000687 30 6 -0.000000316 0.000000283 0.000000241 31 6 -0.000000302 -0.000000232 -0.000000017 32 1 -0.000003494 0.000003593 0.000002838 33 1 -0.000003052 0.000001067 0.000001528 34 1 0.000000619 0.000000684 0.000000138 35 1 0.000000258 -0.000002130 -0.000001079 36 1 -0.000000163 -0.000004213 -0.000001900 37 1 -0.000000630 -0.000002955 -0.000001200 38 1 -0.000000354 -0.000001800 -0.000000749 39 1 0.000002060 0.000001766 0.000000160 40 1 0.000001785 0.000000602 -0.000000293 41 1 0.000001231 0.000002631 0.000000845 42 1 0.000000520 0.000002088 0.000000801 43 1 -0.000000718 -0.000000400 0.000000037 44 1 -0.000002225 -0.000001107 0.000000232 45 1 -0.000001905 -0.000000727 0.000000250 46 1 0.000002917 -0.000000162 -0.000000996 47 1 0.000002982 -0.000001906 -0.000001846 48 1 0.000002581 -0.000000637 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001580 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 0.000000076 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 96 105 108 110 112 190 DE= -3.23D-11 DEPred=-5.40D-12 R= 5.98D+00 Trust test= 5.98D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00141 0.00197 0.00336 0.00389 0.00454 Eigenvalues --- 0.00722 0.00893 0.01013 0.01402 0.01617 Eigenvalues --- 0.01714 0.01823 0.01895 0.02040 0.02107 Eigenvalues --- 0.02150 0.02153 0.02182 0.02191 0.02205 Eigenvalues --- 0.02210 0.02220 0.02233 0.02237 0.02257 Eigenvalues --- 0.02269 0.02286 0.02300 0.02356 0.02409 Eigenvalues --- 0.02517 0.02856 0.03539 0.04510 0.04639 Eigenvalues --- 0.04687 0.05110 0.05208 0.05420 0.05565 Eigenvalues --- 0.05674 0.05837 0.06635 0.06860 0.07289 Eigenvalues --- 0.08149 0.08630 0.08976 0.09676 0.12392 Eigenvalues --- 0.15036 0.15436 0.15661 0.15767 0.15912 Eigenvalues --- 0.15937 0.15959 0.15996 0.15996 0.16006 Eigenvalues --- 0.16014 0.16028 0.16177 0.17124 0.17782 Eigenvalues --- 0.18776 0.19881 0.20709 0.22005 0.22144 Eigenvalues --- 0.22722 0.22810 0.22942 0.23795 0.24261 Eigenvalues --- 0.24437 0.24540 0.24684 0.24906 0.24987 Eigenvalues --- 0.25283 0.25712 0.25942 0.26753 0.28273 Eigenvalues --- 0.28768 0.29701 0.29981 0.30533 0.32358 Eigenvalues --- 0.33114 0.33813 0.34164 0.34528 0.34599 Eigenvalues --- 0.34655 0.34924 0.35099 0.35273 0.35450 Eigenvalues --- 0.35498 0.35511 0.35556 0.35576 0.35673 Eigenvalues --- 0.35814 0.35944 0.36314 0.36831 0.37375 Eigenvalues --- 0.38397 0.39700 0.41998 0.42508 0.42856 Eigenvalues --- 0.43488 0.44340 0.45549 0.45845 0.46255 Eigenvalues --- 0.46667 0.47086 0.47280 0.47726 0.48062 Eigenvalues --- 0.49062 0.49223 0.50271 0.51849 0.53374 Eigenvalues --- 0.54012 0.54317 0.55856 0.60303 0.63982 Eigenvalues --- 0.67682 0.71180 1.29238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.85468868D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22531 0.77469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -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 0.000013 0.000004 NO Predicted change in Energy=-2.633456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962870 7.941684 6.658599 2 9 0 -2.021699 10.798219 2.891779 3 9 0 2.340158 9.548755 -0.065741 4 8 0 1.107779 8.410812 4.429560 5 7 0 1.137123 11.162256 5.060786 6 7 0 2.176242 10.890424 5.875299 7 7 0 2.718760 12.534275 4.423065 8 7 0 -0.480996 7.355512 6.489421 9 7 0 3.709329 4.232323 12.048011 10 6 0 3.097575 11.737417 5.457425 11 6 0 1.479990 12.138109 4.199628 12 6 0 -0.086319 10.389868 5.134535 13 6 0 -0.045582 9.171310 4.177168 14 6 0 -1.328654 8.303234 4.362004 15 6 0 -1.298322 7.074212 3.443599 16 6 0 -1.460455 7.856830 5.794845 17 6 0 -2.194789 7.253669 8.031966 18 6 0 -0.875201 7.013575 7.768238 19 6 0 2.936694 4.705265 11.327128 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141866 6.379969 10.075015 22 6 0 0.780141 5.813311 10.940731 23 6 0 1.975531 5.291972 10.432132 24 6 0 2.241573 5.342711 9.059768 25 6 0 1.310157 5.908442 8.201740 26 6 0 0.055294 9.666600 2.739411 27 6 0 1.169647 9.361770 1.958931 28 6 0 1.256985 9.855261 0.666161 29 6 0 0.273914 10.652382 0.102187 30 6 0 -0.842611 10.962897 0.872025 31 6 0 -0.929583 10.468177 2.162357 32 1 0 4.074023 11.786696 5.917636 33 1 0 0.802444 12.521182 3.448686 34 1 0 0.991276 7.991010 5.300422 35 1 0 -2.195761 8.921222 4.114655 36 1 0 -2.751483 7.047855 8.934007 37 1 0 -1.055123 6.803924 10.478666 38 1 0 0.585977 5.779339 12.006703 39 1 0 3.170535 4.938134 8.674145 40 1 0 1.505550 5.945721 7.136341 41 1 0 1.963373 8.748349 2.365253 42 1 0 0.385678 11.017527 -0.911559 43 1 0 -1.644745 11.582280 0.488373 44 1 0 -0.932472 11.037364 4.898125 45 1 0 -0.174726 10.048379 6.167506 46 1 0 -0.407990 6.477760 3.652728 47 1 0 -2.184019 6.456662 3.607627 48 1 0 -1.277965 7.380590 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820221 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664641 4.225886 4.798062 0.000000 5 N 5.452984 3.849060 5.507445 2.823075 0.000000 6 N 5.976546 5.150980 6.092856 3.062719 1.347996 7 N 7.640054 5.275479 5.404261 4.426990 2.188767 8 N 2.555761 5.212391 7.465880 2.807293 4.376140 9 N 9.344697 12.640896 13.299701 9.070206 10.171604 10 C 7.251166 5.802723 5.989097 4.010249 2.081227 11 C 6.587528 3.970843 5.063399 3.752885 1.345897 12 C 4.073196 2.990385 5.799838 2.416510 1.448734 13 C 4.022443 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439743 3.839578 15 C 3.722828 3.833538 5.628265 2.923686 5.025812 16 C 1.735085 4.170679 7.187054 2.960866 4.267564 17 C 1.717396 6.246224 9.560650 5.022278 5.933515 18 C 2.539891 6.278362 8.839507 4.126893 5.347083 19 C 8.189898 11.526702 12.394059 8.040675 9.175960 20 C 3.985000 7.572572 9.566486 4.811179 6.058067 21 C 4.697757 8.640231 10.910388 6.128385 7.046175 22 C 6.072624 9.873461 11.727302 7.017814 7.956909 23 C 6.756355 10.156453 11.333953 6.819900 8.000908 24 C 6.293370 9.272656 10.048654 5.669000 7.146942 25 C 4.977360 7.950275 9.091975 4.531242 6.123569 26 C 5.238767 2.370164 3.619858 2.354003 2.965826 27 C 6.417259 3.621917 2.346136 2.648047 3.586686 28 C 7.574844 4.073366 1.342717 4.033840 4.586429 29 C 7.798153 3.615651 2.348522 4.944302 5.058933 30 C 6.863502 2.344520 3.606829 4.793038 4.637327 31 C 5.543791 1.354142 4.062138 3.677473 3.626832 32 H 8.053012 6.876825 6.619325 4.733874 3.122419 33 H 6.741879 3.354777 4.852945 4.236801 2.134843 34 H 4.181189 4.770744 5.748196 0.973760 3.183630 35 H 2.831890 2.246963 6.200328 3.357538 4.126198 36 H 2.453792 7.148869 10.638363 6.086181 6.859401 37 H 4.418926 8.628413 11.412561 6.622079 7.290709 38 H 6.772908 10.727114 12.768303 8.038037 8.804847 39 H 7.120561 9.733223 9.916297 5.859262 7.478691 40 H 4.917202 7.348777 8.096197 3.682602 5.626358 41 H 6.584178 4.512205 2.586957 2.259941 3.711541 42 H 8.830678 4.506544 2.587024 5.986981 6.021172 43 H 7.284442 2.556015 4.507962 5.759128 5.368628 44 H 4.099393 2.295436 6.129113 3.358713 2.079731 45 H 3.528893 3.834573 6.740002 2.710517 2.046093 46 H 4.207819 4.674341 5.550706 2.576376 5.129766 47 H 3.481426 4.403170 6.597185 3.915381 5.940056 48 H 4.618352 3.532675 4.883506 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464712 6.428674 0.000000 9 N 9.207770 11.315628 7.629617 0.000000 10 C 1.319421 1.359553 5.750850 10.006823 0.000000 11 C 2.202126 1.319630 5.653481 11.360833 2.087867 12 C 2.432790 3.601824 3.346461 10.005921 3.472366 13 C 3.282606 4.360227 2.972074 10.022132 4.254809 14 C 4.611714 5.855510 2.478428 10.051283 5.708333 15 C 5.705193 6.848984 3.166099 10.353203 6.717507 16 C 4.736532 6.420756 1.301190 8.886270 5.995703 17 C 6.081374 8.065478 2.308009 7.753435 7.398742 18 C 5.284361 7.388156 1.381191 6.860739 6.590712 19 C 8.279910 10.440640 6.489054 1.157718 9.161357 20 C 5.670752 7.897845 2.466489 5.386493 6.901269 21 C 6.584485 8.831942 3.731377 4.830817 7.779355 22 C 7.306489 9.560835 4.876783 3.507953 8.398344 23 C 7.221335 9.439927 5.083079 2.596146 8.218909 24 C 6.397048 8.570024 4.250933 3.509539 7.389309 25 C 5.566199 7.756559 2.869543 4.833136 6.686037 26 C 3.978688 4.260552 4.437488 11.381272 4.575080 27 C 4.322956 4.305403 5.222550 11.599601 4.647587 28 C 5.389964 4.840272 6.571125 12.929731 5.466854 29 C 6.083119 5.309310 7.227447 13.990066 6.150523 30 C 5.843926 5.269011 6.685741 13.817505 6.095149 31 C 4.859052 4.763399 5.349149 12.575036 5.355973 32 H 2.099207 2.151594 6.380480 9.735658 1.080589 33 H 3.230348 2.149850 6.130043 12.292419 3.149119 34 H 3.184530 4.939151 1.996286 8.188131 4.300781 35 H 5.108036 6.107518 3.321352 10.945044 6.144379 36 H 6.957262 8.965096 3.350487 7.704956 8.263782 37 H 6.952136 9.151471 4.067917 5.637019 8.172951 38 H 8.139180 10.377355 5.836365 3.485727 9.203253 39 H 6.652211 8.716486 4.893916 3.488759 7.522158 40 H 5.146857 7.227917 2.520393 5.649502 6.236750 41 H 4.117550 4.374749 4.992364 10.825832 4.447749 42 H 7.020236 6.016810 8.302769 15.001203 6.959640 43 H 6.640601 5.952165 7.431855 14.707591 6.870600 44 H 3.261988 3.974660 4.036346 10.907602 4.128459 45 H 2.514254 4.194641 2.729279 9.137436 3.750336 46 H 5.575812 6.859399 2.970287 9.616396 6.573425 47 H 6.619098 7.851086 3.465972 10.531824 7.694372 48 H 6.029979 6.829786 4.171013 11.311892 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483372 17 C 7.214470 4.761985 4.812059 3.914128 4.678566 18 C 6.674035 4.354088 4.270816 3.670322 4.345711 19 C 10.400501 8.933170 8.942117 8.924770 9.257284 20 C 7.397378 5.332076 5.290030 4.937468 5.477217 21 C 8.384913 6.363232 6.525753 6.143770 6.767204 22 C 9.270131 7.443624 7.596299 7.343458 7.881426 23 C 9.271422 7.635726 7.632741 7.538686 7.920485 24 C 8.389184 6.804435 6.612793 6.601531 6.860781 25 C 7.406382 5.607234 5.355513 5.238504 5.550053 26 C 3.204738 2.505950 1.524018 2.531182 3.008094 27 C 3.581214 3.566356 2.536460 3.624468 3.678047 28 C 4.212661 4.696449 3.806789 4.770071 4.688069 29 C 4.522281 5.052049 4.347541 5.121792 5.142009 30 C 4.224753 4.366844 3.843046 4.414748 4.684286 31 C 3.570040 3.090481 2.553974 3.112023 3.646443 32 H 3.131142 4.457894 5.180793 6.613880 7.562437 33 H 1.081539 2.859105 3.531497 4.813191 5.838041 34 H 4.318451 2.635005 1.931291 2.521941 3.087162 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138205 5.719103 5.870134 4.950114 5.679520 37 H 8.620131 6.508250 6.806804 6.303674 7.044457 38 H 10.108593 8.302750 8.556048 8.275100 8.863072 39 H 8.644008 7.270305 6.963188 7.082454 7.203618 40 H 6.853510 5.127544 4.644043 4.613840 4.771953 41 H 3.884464 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096883 5.430436 6.173879 6.111709 43 H 4.883270 5.043547 4.687996 5.084986 5.401486 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991921 4.195690 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761376 10.327932 6.781750 27 C 4.888407 7.255707 6.591165 10.609835 7.425905 28 C 6.138535 8.540382 7.941089 11.958265 8.807421 29 C 6.574915 8.973692 8.563276 12.979133 9.578881 30 C 5.853507 8.176278 7.947072 12.757362 9.094503 31 C 4.505101 6.810736 6.585069 11.495751 7.753088 32 H 6.788916 8.019771 7.120549 8.983473 7.223178 33 H 5.690462 7.598457 7.197690 11.301037 8.072312 34 H 2.504684 4.260988 3.244877 7.134560 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209214 6.600767 2.935604 37 H 4.817788 2.736321 2.724473 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878843 4.636388 2.673430 3.405574 40 H 3.774802 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879731 6.994635 42 H 7.640293 10.040522 9.641593 14.004920 10.652593 43 H 6.486262 8.714656 8.629119 13.629437 9.850482 44 H 3.346442 5.072549 4.942844 9.818249 6.063560 45 H 2.568047 3.920111 3.501863 8.053043 4.426046 46 H 2.756480 4.792954 4.176458 8.557164 5.071394 47 H 2.695911 4.495566 4.397026 9.427608 5.582294 48 H 3.437557 5.712121 5.400466 10.232189 6.522804 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090373 9.055530 7.963840 6.747997 27 C 8.745400 9.665195 9.434396 8.229444 7.135676 28 C 10.127239 11.051314 10.803431 9.580458 8.506772 29 C 10.857425 11.880526 11.761686 10.597289 9.443597 30 C 10.304819 11.424990 11.467212 10.398933 9.160057 31 C 8.941147 10.082202 10.179488 9.159745 7.891880 32 H 8.018118 8.471273 8.183262 7.399717 6.885489 33 H 9.083747 10.056181 10.119591 9.224195 8.159511 34 H 5.164901 6.049796 5.881157 4.765439 3.585585 35 H 6.797230 8.069102 8.395335 7.546510 6.170297 36 H 2.925419 4.245399 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140750 8.776174 7.516136 6.523522 42 H 11.936920 12.950530 12.805816 11.622188 10.488547 43 H 11.010286 12.182482 12.310676 11.291790 10.020974 44 H 7.008322 8.169264 8.490657 7.734528 6.499931 45 H 5.359752 6.452229 6.740479 6.028847 4.845830 46 H 6.428542 7.414049 7.283377 6.127365 4.895882 47 H 6.782579 7.935651 8.076647 7.110035 5.797903 48 H 7.827483 8.928382 8.918392 7.807356 6.525332 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476040 6.264514 7.038959 7.092963 33 H 3.034788 3.512277 3.880230 3.869213 3.431273 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063755 36 H 7.287580 8.329534 9.607633 10.007331 9.163345 37 H 8.326104 9.169409 10.532890 11.146671 10.470424 38 H 10.063554 10.683268 12.069437 12.867068 12.364918 39 H 8.202693 8.286507 9.589975 10.701472 10.643128 40 H 5.939795 6.211907 7.563698 8.552713 8.362270 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349250 3.698026 4.806167 5.522572 5.295059 47 H 4.008992 4.733384 5.660672 5.994464 5.439581 48 H 2.668672 3.179044 3.942081 4.286195 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928642 4.897657 0.000000 35 H 2.794234 7.125438 4.732067 3.525413 0.000000 36 H 7.802125 8.839832 8.525048 5.301011 5.200430 37 H 9.088648 8.481695 9.249769 5.693078 6.803282 38 H 11.008782 9.237507 10.896741 7.073186 8.938340 39 H 9.476061 7.437569 9.508727 5.044921 8.090183 40 H 7.150035 6.496097 7.571647 2.796119 5.628844 41 H 3.371672 5.128920 4.093391 3.183355 4.515383 42 H 3.388311 7.799578 4.631026 6.936517 6.026703 43 H 2.134222 7.888155 3.953950 6.557564 4.531531 44 H 2.794353 5.163903 2.704167 3.625317 2.586074 45 H 4.097226 4.597396 3.802840 2.518762 3.093422 46 H 4.291468 7.307739 6.166825 2.638705 3.062679 47 H 4.444622 8.538647 6.761850 3.911812 2.516202 48 H 3.115902 7.775871 5.644762 3.736524 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307187 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872406 10.181837 7.468406 5.552261 42 H 11.069563 12.229783 13.941314 11.687607 9.578414 43 H 9.649591 11.089920 13.089011 11.590447 9.267720 44 H 5.959306 7.005676 8.971310 8.263994 6.072758 45 H 4.826629 5.466964 7.273211 6.602167 4.538036 46 H 5.805934 6.864299 8.441840 6.355385 4.010020 47 H 5.389049 6.971813 8.869957 7.526405 5.130868 48 H 6.710904 8.106941 9.920521 8.073303 5.681898 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526546 6.486302 6.131789 4.755637 4.373538 47 H 4.898590 6.915770 6.024328 4.920832 4.846717 48 H 3.518230 5.189465 4.628739 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459375864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3420. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2486 530. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000003673 -0.000001733 2 9 -0.000001068 -0.000001540 -0.000000378 3 9 0.000001568 0.000003776 0.000001284 4 8 0.000000592 0.000001107 0.000000337 5 7 -0.000002451 0.000000923 0.000001241 6 7 -0.000002579 0.000001732 0.000001599 7 7 -0.000003536 0.000002743 0.000002429 8 7 0.000000685 -0.000001136 -0.000000743 9 7 0.000001187 0.000001270 0.000000222 10 6 -0.000003187 0.000002724 0.000002335 11 6 -0.000003036 0.000001524 0.000001672 12 6 -0.000001694 -0.000000283 0.000000414 13 6 -0.000000017 0.000000003 0.000000037 14 6 0.000000737 -0.000001303 -0.000000854 15 6 0.000002402 -0.000000991 -0.000001238 16 6 0.000000528 -0.000001937 -0.000001038 17 6 0.000000042 -0.000003378 -0.000001585 18 6 0.000000439 -0.000001916 -0.000001124 19 6 0.000001025 0.000000746 -0.000000013 20 6 0.000000551 -0.000001258 -0.000000769 21 6 -0.000000040 -0.000001958 -0.000000881 22 6 0.000000125 -0.000001316 -0.000000658 23 6 0.000000903 0.000000042 -0.000000252 24 6 0.000001485 0.000000767 -0.000000116 25 6 0.000001355 0.000000089 -0.000000386 26 6 0.000000147 0.000000603 0.000000249 27 6 0.000000821 0.000001949 0.000000651 28 6 0.000000946 0.000002454 0.000000832 29 6 0.000000395 0.000001654 0.000000667 30 6 -0.000000269 0.000000292 0.000000214 31 6 -0.000000392 -0.000000200 0.000000007 32 1 -0.000003477 0.000003596 0.000002810 33 1 -0.000003059 0.000001115 0.000001498 34 1 0.000000605 0.000000705 0.000000137 35 1 0.000000234 -0.000002099 -0.000001074 36 1 -0.000000170 -0.000004208 -0.000001922 37 1 -0.000000656 -0.000003001 -0.000001207 38 1 -0.000000355 -0.000001847 -0.000000760 39 1 0.000002073 0.000001819 0.000000187 40 1 0.000001791 0.000000642 -0.000000270 41 1 0.000001232 0.000002618 0.000000842 42 1 0.000000513 0.000002089 0.000000823 43 1 -0.000000712 -0.000000389 0.000000046 44 1 -0.000002248 -0.000001092 0.000000207 45 1 -0.000001874 -0.000000737 0.000000245 46 1 0.000002901 -0.000000162 -0.000001003 47 1 0.000002946 -0.000001925 -0.000001848 48 1 0.000002588 -0.000000632 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 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 96 105 108 110 112 191 DE= 2.96D-11 DEPred=-2.63D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00222 0.00388 0.00433 0.00462 Eigenvalues --- 0.00727 0.00940 0.01011 0.01432 0.01612 Eigenvalues --- 0.01705 0.01823 0.01896 0.02039 0.02107 Eigenvalues --- 0.02150 0.02154 0.02183 0.02190 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02237 0.02257 Eigenvalues --- 0.02270 0.02289 0.02299 0.02372 0.02414 Eigenvalues --- 0.02516 0.02836 0.03562 0.04517 0.04670 Eigenvalues --- 0.04868 0.05178 0.05288 0.05491 0.05563 Eigenvalues --- 0.05679 0.05845 0.06659 0.06888 0.07329 Eigenvalues --- 0.08088 0.08572 0.08795 0.09643 0.12374 Eigenvalues --- 0.14987 0.15409 0.15665 0.15762 0.15911 Eigenvalues --- 0.15942 0.15966 0.15996 0.15997 0.16006 Eigenvalues --- 0.16013 0.16027 0.16180 0.17092 0.17731 Eigenvalues --- 0.18775 0.19905 0.20873 0.22006 0.22156 Eigenvalues --- 0.22816 0.22851 0.23068 0.23824 0.24200 Eigenvalues --- 0.24464 0.24548 0.24682 0.24902 0.24987 Eigenvalues --- 0.25251 0.25701 0.25971 0.26797 0.28417 Eigenvalues --- 0.28826 0.29361 0.29973 0.30536 0.32290 Eigenvalues --- 0.33085 0.33963 0.34153 0.34523 0.34599 Eigenvalues --- 0.34657 0.34928 0.35138 0.35238 0.35446 Eigenvalues --- 0.35495 0.35505 0.35559 0.35577 0.35669 Eigenvalues --- 0.35810 0.35950 0.36279 0.36815 0.36975 Eigenvalues --- 0.38360 0.39471 0.41532 0.42554 0.43177 Eigenvalues --- 0.43357 0.44404 0.45517 0.45849 0.46249 Eigenvalues --- 0.46513 0.47060 0.47214 0.47634 0.48041 Eigenvalues --- 0.48726 0.49280 0.50345 0.51837 0.53361 Eigenvalues --- 0.53561 0.54082 0.55832 0.60235 0.63765 Eigenvalues --- 0.67049 0.69591 1.29447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.41796087D-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= 1.83782424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 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0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.801143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941671 6.658594 2 9 0 -2.021696 10.798225 2.891784 3 9 0 2.340153 9.548752 -0.065744 4 8 0 1.107777 8.410807 4.429556 5 7 0 1.137129 11.162250 5.060786 6 7 0 2.176250 10.890412 5.875296 7 7 0 2.718768 12.534267 4.423066 8 7 0 -0.480997 7.355515 6.489422 9 7 0 3.709333 4.232341 12.048016 10 6 0 3.097584 11.737405 5.457423 11 6 0 1.479996 12.138105 4.199631 12 6 0 -0.086314 10.389865 5.134536 13 6 0 -0.045583 9.171308 4.177167 14 6 0 -1.328657 8.303236 4.362004 15 6 0 -1.298330 7.074215 3.443597 16 6 0 -1.460457 7.856829 5.794845 17 6 0 -2.194794 7.253658 8.031962 18 6 0 -0.875203 7.013572 7.768236 19 6 0 2.936697 4.705279 11.327131 20 6 0 0.108123 6.427774 8.697543 21 6 0 -0.141873 6.379958 10.075013 22 6 0 0.780135 5.813305 10.940730 23 6 0 1.975533 5.291981 10.432134 24 6 0 2.241581 5.342731 9.059772 25 6 0 1.310163 5.908458 8.201743 26 6 0 0.055292 9.666600 2.739411 27 6 0 1.169644 9.361767 1.958929 28 6 0 1.256981 9.855260 0.666159 29 6 0 0.273912 10.652385 0.102188 30 6 0 -0.842610 10.962902 0.872028 31 6 0 -0.929583 10.468181 2.162359 32 1 0 4.074033 11.786679 5.917631 33 1 0 0.802449 12.521182 3.448692 34 1 0 0.991274 7.991006 5.300420 35 1 0 -2.195762 8.921226 4.114657 36 1 0 -2.751489 7.047839 8.934000 37 1 0 -1.055137 6.803902 10.478663 38 1 0 0.585966 5.779324 12.006702 39 1 0 3.170549 4.938167 8.674151 40 1 0 1.505562 5.945746 7.136345 41 1 0 1.963369 8.748343 2.365249 42 1 0 0.385676 11.017531 -0.911558 43 1 0 -1.644743 11.582289 0.488377 44 1 0 -0.932467 11.037364 4.898128 45 1 0 -0.174721 10.048375 6.167506 46 1 0 -0.408000 6.477760 3.652724 47 1 0 -2.184029 6.456668 3.607624 48 1 0 -1.277973 7.380594 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820226 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664644 4.225886 4.798061 0.000000 5 N 5.452994 3.849060 5.507445 2.823075 0.000000 6 N 5.976556 5.150980 6.092854 3.062718 1.347996 7 N 7.640064 5.275478 5.404263 4.426992 2.188767 8 N 2.555761 5.212390 7.465880 2.807292 4.376135 9 N 9.344697 12.640891 13.299702 9.070204 10.171591 10 C 7.251177 5.802723 5.989096 4.010249 2.081227 11 C 6.587538 3.970843 5.063402 3.752888 1.345897 12 C 4.073206 2.990384 5.799838 2.416510 1.448734 13 C 4.022447 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722822 3.833538 5.628264 2.923686 5.025813 16 C 1.735085 4.170679 7.187053 2.960866 4.267564 17 C 1.717396 6.246227 9.560650 5.022280 5.933522 18 C 2.539891 6.278362 8.839507 4.126894 5.347082 19 C 8.189898 11.526698 12.394059 8.040673 9.175947 20 C 3.985000 7.572570 9.566486 4.811179 6.058062 21 C 4.697757 8.640232 10.910392 6.128389 7.046178 22 C 6.072623 9.873461 11.727305 7.017817 7.956909 23 C 6.756355 10.156449 11.333953 6.819899 8.000897 24 C 6.293370 9.272650 10.048650 5.668995 7.146922 25 C 4.977361 7.950269 9.091972 4.531236 6.123551 26 C 5.238769 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574845 4.073366 1.342717 4.033840 4.586429 29 C 7.798155 3.615651 2.348522 4.944301 5.058933 30 C 6.863505 2.344520 3.606829 4.793037 4.637327 31 C 5.543794 1.354142 4.062138 3.677473 3.626832 32 H 8.053023 6.876824 6.619323 4.733874 3.122419 33 H 6.741888 3.354776 4.852950 4.236803 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183627 35 H 2.831891 2.246964 6.200328 3.357537 4.126198 36 H 2.453792 7.148872 10.638363 6.086183 6.859410 37 H 4.418926 8.628418 11.412568 6.622086 7.290721 38 H 6.772907 10.727115 12.768308 8.038042 8.804851 39 H 7.120562 9.733215 9.916291 5.859253 7.478664 40 H 4.917203 7.348769 8.096189 3.682589 5.626331 41 H 6.584178 4.512206 2.586957 2.259941 3.711541 42 H 8.830680 4.506544 2.587024 5.986981 6.021172 43 H 7.284445 2.556015 4.507962 5.759128 5.368628 44 H 4.099403 2.295436 6.129113 3.358713 2.079731 45 H 3.528905 3.834574 6.740002 2.710517 2.046093 46 H 4.207812 4.674342 5.550706 2.576377 5.129767 47 H 3.481415 4.403170 6.597184 3.915382 5.940056 48 H 4.618346 3.532675 4.883506 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464706 6.428669 0.000000 9 N 9.207754 11.315611 7.629617 0.000000 10 C 1.319421 1.359553 5.750845 10.006805 0.000000 11 C 2.202126 1.319630 5.653477 11.360818 2.087867 12 C 2.432790 3.601824 3.346456 10.005911 3.472366 13 C 3.282605 4.360228 2.972072 10.022128 4.254809 14 C 4.611714 5.855510 2.478428 10.051284 5.708333 15 C 5.705193 6.848985 3.166104 10.353211 6.717507 16 C 4.736532 6.420757 1.301190 8.886270 5.995704 17 C 6.081382 8.065485 2.308009 7.753436 7.398750 18 C 5.284361 7.388156 1.381191 6.860739 6.590712 19 C 8.279895 10.440625 6.489054 1.157718 9.161341 20 C 5.670746 7.897840 2.466489 5.386493 6.901263 21 C 6.584490 8.831947 3.731378 4.830817 7.779361 22 C 7.306489 9.560835 4.876783 3.507953 8.398345 23 C 7.221322 9.439915 5.083079 2.596146 8.218895 24 C 6.397024 8.570002 4.250933 3.509539 7.389284 25 C 5.566177 7.756539 2.869542 4.833136 6.686014 26 C 3.978687 4.260553 4.437487 11.381270 4.575080 27 C 4.322955 4.305404 5.222550 11.599600 4.647587 28 C 5.389963 4.840273 6.571124 12.929730 5.466854 29 C 6.083117 5.309311 7.227447 13.990064 6.150522 30 C 5.843925 5.269011 6.685740 13.817502 6.095148 31 C 4.859051 4.763399 5.349148 12.575033 5.355973 32 H 2.099207 2.151594 6.380474 9.735638 1.080589 33 H 3.230348 2.149850 6.130039 12.292406 3.149119 34 H 3.184525 4.939149 1.996286 8.188130 4.300778 35 H 5.108035 6.107518 3.321351 10.945043 6.144379 36 H 6.957272 8.965106 3.350487 7.704956 8.263792 37 H 6.952151 9.151486 4.067918 5.637018 8.172967 38 H 8.139186 10.377361 5.836366 3.485726 9.203260 39 H 6.652176 8.716454 4.893915 3.488759 7.522121 40 H 5.146823 7.227887 2.520392 5.649502 6.236716 41 H 4.117548 4.374751 4.992363 10.825832 4.447749 42 H 7.020234 6.016811 8.302769 15.001202 6.959639 43 H 6.640600 5.952165 7.431854 14.707587 6.870599 44 H 3.261988 3.974659 4.036341 10.907591 4.128459 45 H 2.514255 4.194641 2.729272 9.137424 3.750336 46 H 5.575811 6.859401 2.970292 9.616406 6.573425 47 H 6.619097 7.851087 3.465977 10.531835 7.694373 48 H 6.029978 6.829787 4.171017 11.311899 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519247 1.506547 2.483372 17 C 7.214476 4.761991 4.812061 3.914128 4.678562 18 C 6.674035 4.354087 4.270816 3.670323 4.345713 19 C 10.400488 8.933160 8.942114 8.924771 9.257291 20 C 7.397373 5.332072 5.290029 4.937468 5.477221 21 C 8.384916 6.363234 6.525756 6.143771 6.767205 22 C 9.270131 7.443623 7.596301 7.343459 7.881429 23 C 9.271411 7.635717 7.632739 7.538687 7.920492 24 C 8.389165 6.804420 6.612787 6.601531 6.860790 25 C 7.406365 5.607220 5.355506 5.238504 5.550061 26 C 3.204740 2.505950 1.524018 2.531182 3.008094 27 C 3.581217 3.566356 2.536460 3.624467 3.678047 28 C 4.212663 4.696449 3.806788 4.770070 4.688069 29 C 4.522282 5.052049 4.347541 5.121792 5.142009 30 C 4.224754 4.366844 3.843046 4.414748 4.684286 31 C 3.570041 3.090480 2.553974 3.112023 3.646443 32 H 3.131142 4.457894 5.180793 6.613880 7.562437 33 H 1.081539 2.859105 3.531499 4.813192 5.838043 34 H 4.318450 2.635002 1.931290 2.521942 3.087165 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138214 5.719110 5.870137 4.950113 5.679516 37 H 8.620143 6.508259 6.806810 6.303676 7.044456 38 H 10.108597 8.302753 8.556052 8.275102 8.863074 39 H 8.643981 7.270285 6.963179 7.082454 7.203630 40 H 6.853485 5.127524 4.644032 4.613840 4.771964 41 H 3.884467 3.816378 2.738217 3.875898 3.821546 42 H 5.345790 6.096883 5.430436 6.173879 6.111709 43 H 4.883270 5.043547 4.687996 5.084986 5.401486 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991923 4.195690 2.767958 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327930 6.781749 27 C 4.888407 7.255708 6.591166 10.609834 7.425905 28 C 6.138535 8.540383 7.941089 11.958264 8.807421 29 C 6.574915 8.973693 8.563277 12.979131 9.578880 30 C 5.853508 8.176279 7.947072 12.757359 9.094502 31 C 4.505101 6.810738 6.585069 11.495748 7.753087 32 H 6.788916 8.019780 7.120549 8.983455 7.223172 33 H 5.690463 7.598463 7.197690 11.301025 8.072307 34 H 2.504685 4.260990 3.244878 7.134559 3.842408 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736319 2.724473 4.588993 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405573 40 H 3.774802 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879730 6.994636 42 H 7.640293 10.040523 9.641593 14.004918 10.652592 43 H 6.486263 8.714658 8.629120 13.629433 9.850480 44 H 3.346443 5.072555 4.942843 9.818239 6.063555 45 H 2.568048 3.920118 3.501862 8.053032 4.426040 46 H 2.756479 4.792951 4.176459 8.557173 5.071399 47 H 2.695911 4.495561 4.397028 9.427618 5.582300 48 H 3.437557 5.712118 5.400467 10.232196 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040643 9.090375 9.055528 7.963834 6.747992 27 C 8.745403 9.665198 9.434396 8.229439 7.135672 28 C 10.127243 11.051316 10.803430 9.580454 8.506767 29 C 10.857428 11.880528 11.761685 10.597285 9.443592 30 C 10.304821 11.424991 11.467210 10.398928 9.160052 31 C 8.941149 10.082202 10.179485 9.159739 7.891875 32 H 8.018124 8.471275 8.183248 7.399689 6.885465 33 H 9.083749 10.056180 10.119582 9.224179 8.159496 34 H 5.164904 6.049799 5.881156 4.765434 3.585578 35 H 6.797230 8.069102 8.395334 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335571 9.140753 8.776174 7.516132 6.523518 42 H 11.936922 12.950532 12.805815 11.622184 10.488543 43 H 11.010288 12.182483 12.310673 11.291785 10.020969 44 H 7.008323 8.169262 8.490648 7.734513 6.499918 45 H 5.359754 6.452227 6.740469 6.028830 4.845813 46 H 6.428544 7.414054 7.283385 6.127376 4.895892 47 H 6.782581 7.935655 8.076657 7.110049 5.797916 48 H 7.827485 8.928385 8.918398 7.807364 6.525340 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544916 5.476038 6.264512 7.038957 7.092961 33 H 3.034792 3.512282 3.880235 3.869217 3.431276 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020846 4.968500 5.019573 4.063755 36 H 7.287582 8.329536 9.607634 10.007332 9.163347 37 H 8.326110 9.169416 10.532896 11.146677 10.470429 38 H 10.063558 10.683272 12.069441 12.867072 12.364921 39 H 8.202685 8.286499 9.589968 10.701464 10.643120 40 H 5.939786 6.211898 7.563689 8.552705 8.362263 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349251 3.698027 4.806167 5.522572 5.295060 47 H 4.008992 4.733384 5.660671 5.994464 5.439581 48 H 2.668672 3.179044 3.942080 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928639 4.897657 0.000000 35 H 2.794235 7.125438 4.732067 3.525414 0.000000 36 H 7.802128 8.839843 8.525055 5.301014 5.200430 37 H 9.088653 8.481714 9.249779 5.693085 6.803282 38 H 11.008785 9.237516 10.896744 7.073191 8.938340 39 H 9.476053 7.437527 9.508703 5.044911 8.090182 40 H 7.150027 6.496061 7.571625 2.796105 5.628843 41 H 3.371672 5.128918 4.093396 3.183356 4.515383 42 H 3.388311 7.799576 4.631030 6.936517 6.026703 43 H 2.134222 7.888154 3.953951 6.557564 4.531532 44 H 2.794353 5.163903 2.704166 3.625315 2.586074 45 H 4.097226 4.597396 3.802840 2.518759 3.093422 46 H 4.291468 7.307739 6.166828 2.638709 3.062679 47 H 4.444622 8.538647 6.761852 3.911816 2.516201 48 H 3.115901 7.775870 5.644764 3.736526 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872413 10.181842 7.468398 5.552251 42 H 11.069565 12.229789 13.941318 11.687600 9.578407 43 H 9.649594 11.089924 13.089013 11.590439 9.267713 44 H 5.959313 7.005684 8.971312 8.263975 6.072740 45 H 4.826638 5.466974 7.273213 6.602145 4.538013 46 H 5.805929 6.864299 8.441843 6.355398 4.010034 47 H 5.389042 6.971810 8.869958 7.526423 5.130886 48 H 6.710900 8.106941 9.920524 8.073313 5.681908 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551776 7.167040 6.063527 1.778651 0.000000 46 H 3.526547 6.486302 6.131789 4.755637 4.373539 47 H 4.898590 6.915769 6.024327 4.920831 4.846718 48 H 3.518229 5.189465 4.628739 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460235362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000003 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2947 2741. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000003640 -0.000001715 2 9 -0.000001075 -0.000001562 -0.000000377 3 9 0.000001562 0.000003789 0.000001297 4 8 0.000000592 0.000001145 0.000000336 5 7 -0.000002499 0.000000917 0.000001188 6 7 -0.000002575 0.000001762 0.000001687 7 7 -0.000003646 0.000002738 0.000002478 8 7 0.000000724 -0.000001224 -0.000000802 9 7 0.000001183 0.000001245 0.000000206 10 6 -0.000003131 0.000002712 0.000002290 11 6 -0.000002951 0.000001531 0.000001571 12 6 -0.000001697 -0.000000225 0.000000444 13 6 0.000000069 -0.000000078 0.000000020 14 6 0.000000701 -0.000001311 -0.000000816 15 6 0.000002385 -0.000000982 -0.000001259 16 6 0.000000375 -0.000001898 -0.000001109 17 6 0.000000034 -0.000003372 -0.000001576 18 6 0.000000401 -0.000001910 -0.000001002 19 6 0.000001177 0.000000677 0.000000147 20 6 0.000000549 -0.000001254 -0.000000747 21 6 -0.000000049 -0.000001900 -0.000000895 22 6 -0.000000047 -0.000001209 -0.000000599 23 6 0.000000864 0.000000057 -0.000000297 24 6 0.000001493 0.000000749 -0.000000329 25 6 0.000001341 0.000000061 -0.000000404 26 6 0.000000146 0.000000660 0.000000236 27 6 0.000000781 0.000001966 0.000000692 28 6 0.000001009 0.000002429 0.000000781 29 6 0.000000363 0.000001670 0.000000674 30 6 -0.000000301 0.000000285 0.000000236 31 6 -0.000000333 -0.000000226 -0.000000005 32 1 -0.000003490 0.000003595 0.000002828 33 1 -0.000003056 0.000001086 0.000001510 34 1 0.000000610 0.000000694 0.000000136 35 1 0.000000250 -0.000002117 -0.000001077 36 1 -0.000000162 -0.000004207 -0.000001915 37 1 -0.000000623 -0.000002979 -0.000001199 38 1 -0.000000340 -0.000001827 -0.000000720 39 1 0.000002096 0.000001767 0.000000178 40 1 0.000001793 0.000000611 -0.000000272 41 1 0.000001232 0.000002628 0.000000843 42 1 0.000000517 0.000002088 0.000000808 43 1 -0.000000718 -0.000000396 0.000000039 44 1 -0.000002235 -0.000001102 0.000000221 45 1 -0.000001893 -0.000000730 0.000000249 46 1 0.000002911 -0.000000162 -0.000000999 47 1 0.000002968 -0.000001915 -0.000001848 48 1 0.000002585 -0.000000637 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000051 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 96 105 108 110 112 192 DE= -2.59D-11 DEPred=-1.80D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00176 0.00204 0.00355 0.00399 0.00454 Eigenvalues --- 0.00720 0.00913 0.01009 0.01412 0.01615 Eigenvalues --- 0.01711 0.01823 0.01895 0.02040 0.02107 Eigenvalues --- 0.02150 0.02154 0.02182 0.02191 0.02205 Eigenvalues --- 0.02210 0.02220 0.02233 0.02237 0.02257 Eigenvalues --- 0.02270 0.02287 0.02300 0.02362 0.02411 Eigenvalues --- 0.02516 0.02853 0.03546 0.04517 0.04678 Eigenvalues --- 0.04749 0.05144 0.05222 0.05440 0.05565 Eigenvalues --- 0.05675 0.05842 0.06641 0.06876 0.07305 Eigenvalues --- 0.08160 0.08610 0.08939 0.09661 0.12388 Eigenvalues --- 0.15023 0.15428 0.15669 0.15768 0.15911 Eigenvalues --- 0.15943 0.15963 0.15996 0.15997 0.16006 Eigenvalues --- 0.16014 0.16028 0.16181 0.17116 0.17803 Eigenvalues --- 0.18777 0.19918 0.20803 0.22006 0.22154 Eigenvalues --- 0.22795 0.22815 0.22984 0.23830 0.24243 Eigenvalues --- 0.24449 0.24544 0.24684 0.24906 0.24988 Eigenvalues --- 0.25281 0.25728 0.25957 0.26773 0.28354 Eigenvalues --- 0.28797 0.29656 0.29977 0.30537 0.32406 Eigenvalues --- 0.33125 0.33919 0.34158 0.34532 0.34602 Eigenvalues --- 0.34656 0.34932 0.35131 0.35263 0.35447 Eigenvalues --- 0.35499 0.35507 0.35557 0.35576 0.35675 Eigenvalues --- 0.35810 0.35948 0.36308 0.36827 0.37290 Eigenvalues --- 0.38737 0.39618 0.41933 0.42538 0.42979 Eigenvalues --- 0.43478 0.44326 0.45556 0.45847 0.46255 Eigenvalues --- 0.46641 0.47081 0.47253 0.47721 0.48066 Eigenvalues --- 0.49011 0.49240 0.50335 0.51860 0.53373 Eigenvalues --- 0.53983 0.54134 0.55842 0.60250 0.64155 Eigenvalues --- 0.67899 0.70189 1.29326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-7.37614904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76246504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78690 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90477 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88949 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98768 A40 2.13498 0.00000 0.00000 0.00001 0.00001 2.13498 A41 2.16035 -0.00000 0.00000 -0.00001 -0.00001 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11044 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09065 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08148 A51 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09564 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10594 A67 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04700 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00001 0.00001 3.12136 D3 0.00730 -0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 0.00000 0.00000 0.00001 0.00001 -3.11141 D5 1.21176 -0.00000 0.00000 0.00003 0.00003 1.21179 D6 -0.90989 0.00000 0.00000 0.00003 0.00003 -0.90986 D7 -3.00711 -0.00000 0.00000 0.00003 0.00003 -3.00708 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 0.00000 0.00000 -0.00000 -0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D12 -3.07727 -0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 -0.00000 0.00000 0.00000 0.00000 0.07166 D14 -1.57957 -0.00000 0.00000 -0.00001 -0.00001 -1.57958 D15 2.56553 -0.00000 0.00000 -0.00001 -0.00001 2.56552 D16 0.51207 -0.00000 0.00000 -0.00001 -0.00001 0.51206 D17 1.48216 -0.00000 0.00000 -0.00001 -0.00001 1.48216 D18 -0.65592 -0.00000 0.00000 -0.00001 -0.00001 -0.65593 D19 -2.70938 0.00000 0.00000 -0.00001 -0.00001 -2.70938 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 -0.00000 0.00000 -0.00000 -0.00000 3.13159 D22 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D27 -3.12794 -0.00000 0.00000 -0.00001 -0.00001 -3.12796 D28 0.01236 -0.00000 0.00000 -0.00000 -0.00000 0.01236 D29 3.14048 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.232922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962845 7.941753 6.658625 2 9 0 -2.021709 10.798188 2.891754 3 9 0 2.340187 9.548760 -0.065722 4 8 0 1.107790 8.410842 4.429584 5 7 0 1.137089 11.162289 5.060788 6 7 0 2.176202 10.890483 5.875318 7 7 0 2.718715 12.534323 4.423070 8 7 0 -0.480992 7.355499 6.489417 9 7 0 3.709309 4.232227 12.047975 10 6 0 3.097529 11.737483 5.457445 11 6 0 1.479954 12.138134 4.199620 12 6 0 -0.086343 10.389886 5.134530 13 6 0 -0.045579 9.171320 4.177174 14 6 0 -1.328642 8.303229 4.362005 15 6 0 -1.298284 7.074199 3.443611 16 6 0 -1.460447 7.856837 5.794850 17 6 0 -2.194766 7.253733 8.031991 18 6 0 -0.875189 7.013593 7.768244 19 6 0 2.936679 4.705192 11.327101 20 6 0 0.108129 6.427770 8.697543 21 6 0 -0.141826 6.380021 10.075022 22 6 0 0.780174 5.813340 10.940730 23 6 0 1.975523 5.291923 10.432114 24 6 0 2.241531 5.342606 9.059741 25 6 0 1.310121 5.908360 8.201721 26 6 0 0.055302 9.666600 2.739413 27 6 0 1.169665 9.361778 1.958943 28 6 0 1.257005 9.855258 0.666168 29 6 0 0.273926 10.652359 0.102180 30 6 0 -0.842609 10.962864 0.872007 31 6 0 -0.929583 10.468156 2.162343 32 1 0 4.073969 11.786783 5.917669 33 1 0 0.802412 12.521187 3.448663 34 1 0 0.991274 7.991024 5.300438 35 1 0 -2.195754 8.921203 4.114643 36 1 0 -2.751452 7.047946 8.934042 37 1 0 -1.055050 6.804039 10.478685 38 1 0 0.586038 5.779411 12.006709 39 1 0 3.170461 4.937968 8.674104 40 1 0 1.505486 5.945598 7.136315 41 1 0 1.963396 8.748372 2.365277 42 1 0 0.385692 11.017496 -0.911569 43 1 0 -1.644749 11.582232 0.488343 44 1 0 -0.932502 11.037369 4.898104 45 1 0 -0.174760 10.048406 6.167503 46 1 0 -0.407940 6.477768 3.652748 47 1 0 -2.183968 6.456633 3.607644 48 1 0 -1.277931 7.380568 2.395341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820194 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664626 4.225886 4.798067 0.000000 5 N 5.452925 3.849063 5.507452 2.823073 0.000000 6 N 5.976485 5.150983 6.092870 3.062723 1.347996 7 N 7.639995 5.275482 5.404269 4.426987 2.188766 8 N 2.555762 5.212399 7.465876 2.807292 4.376165 9 N 9.344694 12.640917 13.299687 9.070204 10.171669 10 C 7.251106 5.802728 5.989111 4.010250 2.081228 11 C 6.587472 3.970846 5.063398 3.752879 1.345898 12 C 4.073142 2.990385 5.799842 2.416510 1.448734 13 C 4.022422 2.864279 4.882265 1.404386 2.478595 14 C 2.841786 2.977717 5.883573 2.439743 3.839577 15 C 3.722865 3.833534 5.628263 2.923687 5.025811 16 C 1.735084 4.170674 7.187053 2.960863 4.267558 17 C 1.717396 6.246211 9.560644 5.022262 5.933475 18 C 2.539890 6.278361 8.839499 4.126882 5.347080 19 C 8.189895 11.526721 12.394046 8.040672 9.176019 20 C 3.984999 7.572579 9.566477 4.811171 6.058087 21 C 4.697757 8.640226 10.910362 6.128355 7.046152 22 C 6.072623 9.873463 11.727276 7.017789 7.956907 23 C 6.756352 10.156468 11.333940 6.819896 8.000957 24 C 6.293366 9.272683 10.048659 5.669020 7.147037 25 C 4.977356 7.950300 9.091984 4.531265 6.123657 26 C 5.238752 2.370164 3.619858 2.354004 2.965827 27 C 6.417251 3.621917 2.346136 2.648051 3.586690 28 C 7.574838 4.073367 1.342717 4.033845 4.586436 29 C 7.798143 3.615651 2.348522 4.944305 5.058939 30 C 6.863488 2.344520 3.606829 4.793040 4.637333 31 C 5.543773 1.354143 4.062137 3.677474 3.626835 32 H 8.052951 6.876829 6.619344 4.733878 3.122420 33 H 6.741827 3.354778 4.852936 4.236792 2.134843 34 H 4.181167 4.770744 5.748198 0.973760 3.183648 35 H 2.831889 2.246958 6.200326 3.357538 4.126197 36 H 2.453793 7.148852 10.638356 6.086163 6.859350 37 H 4.418929 8.628394 11.412522 6.622032 7.290640 38 H 6.772909 10.727109 12.768267 8.038002 8.804820 39 H 7.120556 9.733262 9.916316 5.859301 7.478826 40 H 4.917195 7.348813 8.096225 3.682660 5.626491 41 H 6.584172 4.512205 2.586958 2.259945 3.711544 42 H 8.830670 4.506544 2.587024 5.986985 6.021179 43 H 7.284425 2.556014 4.507962 5.759130 5.368634 44 H 4.099337 2.295435 6.129113 3.358712 2.079730 45 H 3.528825 3.834570 6.740008 2.710519 2.046095 46 H 4.207860 4.674333 5.550695 2.576371 5.129760 47 H 3.481482 4.403172 6.597185 3.915378 5.940054 48 H 4.618382 3.532670 4.883510 3.300193 5.219037 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464740 6.428695 0.000000 9 N 9.207849 11.315707 7.629614 0.000000 10 C 1.319421 1.359553 5.750875 10.006909 0.000000 11 C 2.202126 1.319630 5.653502 11.360901 2.087868 12 C 2.432790 3.601823 3.346487 10.005971 3.472367 13 C 3.282609 4.360226 2.972081 10.022142 4.254811 14 C 4.611716 5.855508 2.478424 10.051275 5.708334 15 C 5.705196 6.848983 3.166075 10.353158 6.717508 16 C 4.736527 6.420750 1.301190 8.886267 5.995698 17 C 6.081328 8.065434 2.308010 7.753433 7.398696 18 C 5.284357 7.388152 1.381191 6.860737 6.590707 19 C 8.279982 10.440711 6.489051 1.157718 9.161434 20 C 5.670775 7.897864 2.466488 5.386492 6.901290 21 C 6.584454 8.831913 3.731374 4.830818 7.779322 22 C 7.306482 9.560828 4.876779 3.507954 8.398335 23 C 7.221394 9.439984 5.083077 2.596146 8.218971 24 C 6.397168 8.570134 4.250933 3.509538 7.389433 25 C 5.566309 7.756656 2.869544 4.833135 6.686147 26 C 3.978693 4.260552 4.437491 11.381278 4.575084 27 C 4.322967 4.305406 5.222549 11.599596 4.647596 28 C 5.389977 4.840279 6.571123 12.929725 5.466867 29 C 6.083130 5.309319 7.227446 13.990066 6.150535 30 C 5.843935 5.269018 6.685742 13.817514 6.095158 31 C 4.859057 4.763403 5.349153 12.575049 5.355980 32 H 2.099207 2.151594 6.380505 9.735755 1.080589 33 H 3.230347 2.149850 6.130061 12.292480 3.149120 34 H 3.184557 4.939169 1.996280 8.188133 4.300804 35 H 5.108036 6.107517 3.321354 10.945046 6.144379 36 H 6.957202 8.965039 3.350488 7.704952 8.263721 37 H 6.952050 9.151389 4.067912 5.637021 8.172860 38 H 8.139142 10.377318 5.836361 3.485729 9.203210 39 H 6.652382 8.716649 4.893917 3.488757 7.522342 40 H 5.147025 7.228065 2.520396 5.649502 6.236918 41 H 4.117561 4.374750 4.992360 10.825821 4.447757 42 H 7.020248 6.016820 8.302768 15.001202 6.959653 43 H 6.640608 5.952174 7.431857 14.707604 6.870610 44 H 3.261987 3.974659 4.036373 10.907658 4.128459 45 H 2.514257 4.194642 2.729313 9.137498 3.750339 46 H 5.575810 6.859389 2.970260 9.616342 6.573420 47 H 6.619097 7.851084 3.465935 10.531756 7.694372 48 H 6.029989 6.829791 4.170995 11.311850 6.892303 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336126 1.550192 0.000000 14 C 4.756162 2.548380 1.560127 0.000000 15 C 5.825255 3.914306 2.550549 1.534563 0.000000 16 C 5.433251 2.956437 2.519244 1.506546 2.483373 17 C 7.214431 4.761952 4.812044 3.914130 4.678584 18 C 6.674032 4.354088 4.270811 3.670319 4.345703 19 C 10.400561 8.933216 8.942127 8.924763 9.257242 20 C 7.397397 5.332096 5.290032 4.937464 5.477196 21 C 8.384891 6.363219 6.525736 6.143763 6.767192 22 C 9.270129 7.443627 7.596288 7.343451 7.881405 23 C 9.271472 7.635766 7.632749 7.538680 7.920448 24 C 8.389278 6.804507 6.612820 6.601526 6.860730 25 C 7.406467 5.607303 5.355541 5.238500 5.550006 26 C 3.204734 2.505951 1.524019 2.531183 3.008094 27 C 3.581210 3.566359 2.536462 3.624468 3.678046 28 C 4.212661 4.696453 3.806791 4.770071 4.688067 29 C 4.522283 5.052052 4.347543 5.121791 5.142006 30 C 4.224756 4.366846 3.843047 4.414745 4.684283 31 C 3.570041 3.090482 2.553975 3.112021 3.646441 32 H 3.131143 4.457894 5.180796 6.613883 7.562441 33 H 1.081540 2.859104 3.531490 4.813186 5.838033 34 H 4.318464 2.635019 1.931291 2.521932 3.087143 35 H 4.885356 2.765288 2.165577 1.093144 2.160361 36 H 8.138156 5.719062 5.870117 4.950116 5.679544 37 H 8.620063 6.508202 6.806769 6.303665 7.044460 38 H 10.108565 8.302736 8.556028 8.275092 8.863058 39 H 8.644144 7.270404 6.963230 7.082451 7.203557 40 H 6.853638 5.127647 4.644094 4.613839 4.771890 41 H 3.884459 3.816381 2.738218 3.875899 3.821546 42 H 5.345791 6.096886 5.430438 6.173878 6.111706 43 H 4.883275 5.043548 4.687997 5.084982 5.401482 44 H 2.742172 1.091383 2.188266 2.814223 4.237459 45 H 3.313248 1.091540 2.178848 2.763496 4.186621 46 H 5.991908 4.195685 2.767951 2.164035 1.091870 47 H 6.786326 4.711889 3.502371 2.170383 1.092122 48 H 5.787555 4.240169 2.810767 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737790 6.609428 5.703027 0.000000 20 C 3.595593 2.535449 1.474348 4.228776 0.000000 21 C 4.715890 3.025213 2.502091 3.721552 1.400788 22 C 5.972968 4.402927 3.774321 2.455156 2.420962 23 C 6.315765 5.196210 4.264611 1.438429 2.790348 24 C 5.539450 4.938564 3.764852 2.455698 2.420779 25 C 4.155194 3.758068 2.486971 3.723077 1.400147 26 C 3.861143 6.236675 5.761371 10.327937 6.781749 27 C 4.888406 7.255699 6.591159 10.609831 7.425900 28 C 6.138534 8.540375 7.941082 11.958260 8.807416 29 C 6.574912 8.973684 8.563271 12.979133 9.578878 30 C 5.853504 8.176268 7.947068 12.757369 9.094504 31 C 4.505098 6.810725 6.585066 11.495762 7.753090 32 H 6.788911 8.019722 7.120543 8.983558 7.223199 33 H 5.690455 7.598424 7.197688 11.301091 8.072329 34 H 2.504673 4.260966 3.244861 7.134561 3.842399 35 H 2.120530 4.257473 4.328010 9.804906 5.703338 36 H 3.489345 1.079789 2.209214 6.600762 2.935602 37 H 4.817784 2.736327 2.724473 4.588995 2.160332 38 H 6.862288 5.069998 4.650051 2.672327 3.405781 39 H 6.185080 5.878838 4.636387 2.673430 3.405574 40 H 3.774801 4.025583 2.684691 4.598870 2.150006 41 H 4.927424 7.185813 6.345004 9.879720 6.994626 42 H 7.640290 10.040515 9.641587 14.004919 10.652589 43 H 6.486259 8.714646 8.629116 13.629448 9.850484 44 H 3.346440 5.072520 4.942849 9.818301 6.063584 45 H 2.568040 3.920068 3.501865 8.053101 4.426074 46 H 2.756484 4.792978 4.176451 8.557114 5.071369 47 H 2.695909 4.495591 4.397011 9.427545 5.582259 48 H 3.437558 5.712136 5.400459 10.232151 6.522786 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790595 2.428019 1.398834 0.000000 25 C 2.416583 2.791423 2.407780 1.387011 0.000000 26 C 8.040623 9.090360 9.055534 7.963860 6.748018 27 C 8.745377 9.665175 9.434392 8.229457 7.135692 28 C 10.127217 11.051293 10.803425 9.580468 8.506784 29 C 10.857407 11.880511 11.761685 10.597303 9.443611 30 C 10.304807 11.424982 11.467218 10.398952 9.160075 31 C 8.941135 10.082195 10.179496 9.159767 7.891901 32 H 8.018079 8.471260 8.183330 7.399855 6.885608 33 H 9.083729 10.056181 10.119636 9.224277 8.159584 34 H 5.164872 6.049774 5.881156 4.765461 3.585610 35 H 6.797231 8.069103 8.395336 7.546513 6.170300 36 H 2.925424 4.245401 5.260431 5.277676 4.281510 37 H 1.084764 2.136122 3.387187 3.875131 3.403064 38 H 2.149868 1.084044 2.155844 3.408237 3.875418 39 H 3.874704 3.408422 2.154938 1.084139 2.150737 40 H 3.396816 3.875195 3.392714 2.145909 1.083809 41 H 8.335539 9.140723 8.776163 7.516145 6.523535 42 H 11.936902 12.950515 12.805814 11.622199 10.488560 43 H 11.010277 12.182478 12.310684 11.291810 10.020992 44 H 7.008319 8.169275 8.490702 7.734600 6.499998 45 H 5.359742 6.452238 6.740530 6.028934 4.845915 46 H 6.428529 7.414025 7.283332 6.127305 4.895827 47 H 6.782566 7.935624 8.076590 7.109955 5.797828 48 H 7.827473 8.928363 8.918358 7.807312 6.525294 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544923 5.476052 6.264530 7.038974 7.092974 33 H 3.034778 3.512266 3.880221 3.869207 3.431271 34 H 3.200382 3.616127 5.002243 5.883806 5.639677 35 H 2.741191 4.020845 4.968499 5.019569 4.063751 36 H 7.287568 8.329525 9.607626 10.007322 9.163334 37 H 8.326071 9.169372 10.532854 11.146640 10.470397 38 H 10.063533 10.683238 12.069407 12.867045 12.364902 39 H 8.202727 8.286535 9.590000 10.701498 10.643159 40 H 5.939835 6.211944 7.563729 8.552742 8.362301 41 H 2.150336 1.082305 2.147361 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909237 4.960301 4.027790 45 H 3.456950 4.471120 5.687877 6.111810 5.415213 46 H 3.349242 3.698016 4.806156 5.522561 5.295049 47 H 4.008995 4.733385 5.660673 5.994467 5.439584 48 H 2.668677 3.179050 3.942084 4.286195 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393496 0.000000 33 H 2.978148 4.163944 0.000000 34 H 4.435484 4.928668 4.897664 0.000000 35 H 2.794231 7.125439 4.732062 3.525407 0.000000 36 H 7.802113 8.839766 8.525005 5.300988 5.200433 37 H 9.088622 8.481594 9.249711 5.693033 6.803280 38 H 11.008769 9.237456 10.896720 7.073155 8.938341 39 H 9.476095 7.437777 9.508843 5.044961 8.090187 40 H 7.150070 6.496279 7.571755 2.796181 5.628847 41 H 3.371672 5.128932 4.093378 3.183357 4.515383 42 H 3.388311 7.799594 4.631022 6.936518 6.026700 43 H 2.134222 7.888166 3.953952 6.557565 4.531526 44 H 2.794352 5.163902 2.704168 3.625328 2.586073 45 H 4.097226 4.597398 3.802841 2.518781 3.093419 46 H 4.291459 7.307737 6.166808 2.638679 3.062679 47 H 4.444625 8.538647 6.761846 3.911786 2.516206 48 H 3.115901 7.775883 5.644757 3.736514 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307204 0.000000 38 H 4.710552 2.465338 0.000000 39 H 6.291950 4.959201 4.300410 0.000000 40 H 4.750633 4.297057 4.959207 2.480374 0.000000 41 H 8.262561 8.872364 10.181800 7.468432 5.552300 42 H 11.069555 12.229752 13.941290 11.687631 9.578441 43 H 9.649579 11.089897 13.088999 11.590478 9.267749 44 H 5.959268 7.005639 8.971307 8.264089 6.072850 45 H 4.826577 5.466911 7.273201 6.602282 4.538156 46 H 5.805964 6.864301 8.441823 6.355310 4.009944 47 H 5.389082 6.971826 8.869942 7.526306 5.130766 48 H 6.710925 8.106942 9.920508 8.073249 5.681847 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476712 5.957376 4.500019 0.000000 45 H 4.551782 7.167042 6.063527 1.778650 0.000000 46 H 3.526537 6.486290 6.131779 4.755632 4.373536 47 H 4.898589 6.915772 6.024331 4.920833 4.846713 48 H 3.518238 5.189464 4.628734 4.444698 4.750110 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722630 0.0650264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458196256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000026 0.000028 -0.000030 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000106 -0.000003716 -0.000001974 2 9 -0.000000962 -0.000001451 -0.000000499 3 9 0.000001777 0.000003701 0.000001128 4 8 0.000000740 0.000001145 -0.000000119 5 7 -0.000002058 0.000001285 0.000000982 6 7 -0.000002487 0.000001200 0.000001930 7 7 -0.000003287 0.000002543 0.000001805 8 7 0.000000245 -0.000001060 -0.000000503 9 7 0.000001149 0.000001377 0.000000279 10 6 -0.000003894 0.000003095 0.000002420 11 6 -0.000002954 0.000001855 0.000002274 12 6 -0.000002071 -0.000000867 0.000000175 13 6 -0.000000362 0.000000597 -0.000000183 14 6 0.000000612 -0.000001550 -0.000000982 15 6 0.000002549 -0.000000936 -0.000001152 16 6 0.000000734 -0.000001676 -0.000001252 17 6 0.000000308 -0.000003311 -0.000001902 18 6 0.000000488 -0.000002251 -0.000000471 19 6 0.000001043 0.000000585 -0.000000166 20 6 0.000000791 -0.000001328 -0.000000934 21 6 0.000000068 -0.000002048 -0.000001288 22 6 0.000000600 -0.000001533 -0.000000778 23 6 0.000000726 0.000000205 -0.000000234 24 6 0.000001526 0.000000675 0.000000449 25 6 0.000000862 0.000000345 -0.000000171 26 6 0.000000041 0.000000263 0.000000319 27 6 0.000000860 0.000001994 0.000000675 28 6 0.000000614 0.000002562 0.000001363 29 6 0.000000539 0.000001565 0.000000471 30 6 -0.000000265 0.000000305 0.000000272 31 6 -0.000000525 -0.000000168 0.000000329 32 1 -0.000003473 0.000003586 0.000002722 33 1 -0.000002929 0.000001086 0.000001568 34 1 0.000000740 0.000000688 0.000000319 35 1 0.000000192 -0.000002102 -0.000000969 36 1 -0.000000133 -0.000004127 -0.000002021 37 1 -0.000000669 -0.000003013 -0.000001223 38 1 -0.000000268 -0.000001859 -0.000000852 39 1 0.000001969 0.000001868 0.000000282 40 1 0.000001765 0.000000664 -0.000000275 41 1 0.000001308 0.000002587 0.000000829 42 1 0.000000483 0.000002090 0.000000857 43 1 -0.000000684 -0.000000400 0.000000026 44 1 -0.000002302 -0.000000967 0.000000181 45 1 -0.000001546 -0.000000702 0.000000233 46 1 0.000002832 -0.000000195 -0.000001035 47 1 0.000002807 -0.000001993 -0.000001876 48 1 0.000002609 -0.000000613 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004127 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000687 RMS 0.000000154 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 96 103 105 108 110 112 193 DE= 5.05D-11 DEPred=-4.23D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00177 0.00224 0.00369 0.00425 0.00461 Eigenvalues --- 0.00720 0.00943 0.01002 0.01426 0.01614 Eigenvalues --- 0.01711 0.01824 0.01896 0.02040 0.02107 Eigenvalues --- 0.02150 0.02154 0.02182 0.02190 0.02205 Eigenvalues --- 0.02210 0.02219 0.02233 0.02238 0.02257 Eigenvalues --- 0.02270 0.02289 0.02302 0.02372 0.02413 Eigenvalues --- 0.02516 0.02843 0.03571 0.04519 0.04669 Eigenvalues --- 0.04880 0.05186 0.05265 0.05482 0.05566 Eigenvalues --- 0.05678 0.05856 0.06661 0.06925 0.07335 Eigenvalues --- 0.08206 0.08604 0.08853 0.09640 0.12369 Eigenvalues --- 0.14982 0.15434 0.15682 0.15761 0.15909 Eigenvalues --- 0.15947 0.15968 0.15996 0.15997 0.16006 Eigenvalues --- 0.16014 0.16028 0.16183 0.17082 0.17806 Eigenvalues --- 0.18780 0.19913 0.20873 0.22009 0.22154 Eigenvalues --- 0.22813 0.22889 0.23122 0.23946 0.24240 Eigenvalues --- 0.24462 0.24549 0.24686 0.24902 0.24988 Eigenvalues --- 0.25277 0.25722 0.25974 0.26799 0.28404 Eigenvalues --- 0.28779 0.29466 0.29962 0.30516 0.32262 Eigenvalues --- 0.33264 0.34149 0.34234 0.34531 0.34613 Eigenvalues --- 0.34668 0.34968 0.35137 0.35282 0.35454 Eigenvalues --- 0.35497 0.35508 0.35559 0.35577 0.35677 Eigenvalues --- 0.35785 0.35951 0.36318 0.36735 0.37176 Eigenvalues --- 0.38880 0.39716 0.41505 0.42570 0.43146 Eigenvalues --- 0.43475 0.44385 0.45591 0.45849 0.46251 Eigenvalues --- 0.46701 0.47094 0.47281 0.47665 0.48040 Eigenvalues --- 0.48807 0.49310 0.50529 0.51856 0.53367 Eigenvalues --- 0.53681 0.54195 0.55833 0.60229 0.63445 Eigenvalues --- 0.66834 0.68982 1.29448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.10403861D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76523384D-03 Quartic linear search produced a step of -0.76891. Iteration 1 RMS(Cart)= 0.00005022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78690 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 0.00000 1.93152 A19 1.91840 -0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90477 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.646944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962871 7.941677 6.658597 2 9 0 -2.021701 10.798214 2.891777 3 9 0 2.340165 9.548762 -0.065736 4 8 0 1.107779 8.410811 4.429560 5 7 0 1.137121 11.162256 5.060786 6 7 0 2.176239 10.890426 5.875302 7 7 0 2.718757 12.534276 4.423067 8 7 0 -0.480995 7.355513 6.489421 9 7 0 3.709330 4.232321 12.048009 10 6 0 3.097572 11.737420 5.457429 11 6 0 1.479989 12.138108 4.199627 12 6 0 -0.086320 10.389867 5.134535 13 6 0 -0.045582 9.171309 4.177168 14 6 0 -1.328655 8.303234 4.362004 15 6 0 -1.298325 7.074213 3.443597 16 6 0 -1.460456 7.856828 5.794845 17 6 0 -2.194790 7.253665 8.031966 18 6 0 -0.875200 7.013575 7.768237 19 6 0 2.936695 4.705264 11.327127 20 6 0 0.108125 6.427774 8.697543 21 6 0 -0.141859 6.379981 10.075016 22 6 0 0.780148 5.813323 10.940732 23 6 0 1.975532 5.291972 10.432131 24 6 0 2.241568 5.342699 9.059765 25 6 0 1.310152 5.908431 8.201737 26 6 0 0.055295 9.666599 2.739412 27 6 0 1.169650 9.361772 1.958933 28 6 0 1.256989 9.855265 0.666163 29 6 0 0.273917 10.652383 0.102189 30 6 0 -0.842610 10.962895 0.872024 31 6 0 -0.929583 10.468175 2.162356 32 1 0 4.074019 11.786700 5.917642 33 1 0 0.802443 12.521178 3.448683 34 1 0 0.991276 7.991011 5.300424 35 1 0 -2.195761 8.921223 4.114657 36 1 0 -2.751483 7.047848 8.934005 37 1 0 -1.055111 6.803947 10.478669 38 1 0 0.585990 5.779361 12.006706 39 1 0 3.170525 4.938113 8.674141 40 1 0 1.505540 5.945701 7.136337 41 1 0 1.963377 8.748353 2.365257 42 1 0 0.385682 11.017529 -0.911557 43 1 0 -1.644745 11.582277 0.488371 44 1 0 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6.246225 9.560651 5.022277 5.933516 18 C 2.539891 6.278362 8.839507 4.126892 5.347082 19 C 8.189897 11.526702 12.394057 8.040673 9.175959 20 C 3.985000 7.572571 9.566485 4.811177 6.058065 21 C 4.697757 8.640227 10.910383 6.128379 7.046165 22 C 6.072624 9.873458 11.727297 7.017809 7.956901 23 C 6.756354 10.156452 11.333950 6.819898 8.000907 24 C 6.293368 9.272658 10.048655 5.669002 7.146949 25 C 4.977359 7.950277 9.091978 4.531245 6.123577 26 C 5.238768 2.370164 3.619858 2.354003 2.965825 27 C 6.417262 3.621917 2.346136 2.648047 3.586683 28 C 7.574847 4.073366 1.342717 4.033840 4.586426 29 C 7.798155 3.615651 2.348522 4.944302 5.058931 30 C 6.863504 2.344520 3.606829 4.793038 4.637327 31 C 5.543793 1.354142 4.062138 3.677473 3.626832 32 H 8.053014 6.876828 6.619322 4.733877 3.122419 33 H 6.741882 3.354779 4.852936 4.236799 2.134843 34 H 4.181190 4.770744 5.748197 0.973760 3.183629 35 H 2.831890 2.246959 6.200331 3.357538 4.126195 36 H 2.453792 7.148871 10.638364 6.086180 6.859403 37 H 4.418928 8.628406 11.412554 6.622070 7.290692 38 H 6.772908 10.727109 12.768295 8.038030 8.804834 39 H 7.120559 9.733228 9.916301 5.859268 7.478705 40 H 4.917200 7.348782 8.096203 3.682611 5.626374 41 H 6.584180 4.512205 2.586957 2.259941 3.711537 42 H 8.830680 4.506544 2.587024 5.986981 6.021170 43 H 7.284444 2.556015 4.507962 5.759128 5.368629 44 H 4.099397 2.295437 6.129110 3.358713 2.079730 45 H 3.528895 3.834574 6.740001 2.710518 2.046093 46 H 4.207815 4.674337 5.550713 2.576380 5.129769 47 H 3.481423 4.403161 6.597190 3.915384 5.940056 48 H 4.618351 3.532667 4.883511 3.300185 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464711 6.428672 0.000000 9 N 9.207771 11.315627 7.629617 0.000000 10 C 1.319421 1.359553 5.750849 10.006823 0.000000 11 C 2.202126 1.319630 5.653479 11.360833 2.087868 12 C 2.432790 3.601824 3.346460 10.005921 3.472366 13 C 3.282607 4.360228 2.972072 10.022131 4.254810 14 C 4.611715 5.855510 2.478428 10.051283 5.708334 15 C 5.705196 6.848986 3.166102 10.353206 6.717509 16 C 4.736532 6.420757 1.301190 8.886270 5.995704 17 C 6.081375 8.065479 2.308009 7.753435 7.398743 18 C 5.284360 7.388155 1.381191 6.860739 6.590711 19 C 8.279910 10.440640 6.489054 1.157718 9.161356 20 C 5.670750 7.897843 2.466489 5.386493 6.901267 21 C 6.584473 8.831930 3.731376 4.830818 7.779343 22 C 7.306478 9.560825 4.876782 3.507953 8.398333 23 C 7.221334 9.439926 5.083079 2.596146 8.218907 24 C 6.397058 8.570033 4.250934 3.509539 7.389318 25 C 5.566209 7.756568 2.869544 4.833136 6.686047 26 C 3.978688 4.260551 4.437488 11.381271 4.575081 27 C 4.322955 4.305400 5.222550 11.599599 4.647586 28 C 5.389963 4.840268 6.571125 12.929729 5.466852 29 C 6.083118 5.309308 7.227447 13.990064 6.150523 30 C 5.843927 5.269011 6.685740 13.817504 6.095150 31 C 4.859053 4.763400 5.349148 12.575036 5.355975 32 H 2.099207 2.151594 6.380479 9.735658 1.080589 33 H 3.230347 2.149850 6.130041 12.292418 3.149119 34 H 3.184530 4.939150 1.996285 8.188130 4.300781 35 H 5.108034 6.107516 3.321351 10.945044 6.144377 36 H 6.957263 8.965098 3.350487 7.704954 8.263783 37 H 6.952116 9.151452 4.067915 5.637020 8.172930 38 H 8.139164 10.377339 5.836364 3.485727 9.203236 39 H 6.652228 8.716502 4.893917 3.488759 7.522176 40 H 5.146878 7.227935 2.520395 5.649503 6.236771 41 H 4.117548 4.374745 4.992364 10.825830 4.447746 42 H 7.020235 6.016808 8.302769 15.001201 6.959639 43 H 6.640602 5.952167 7.431854 14.707590 6.870602 44 H 3.261988 3.974659 4.036345 10.907603 4.128459 45 H 2.514254 4.194641 2.729278 9.137438 3.750336 46 H 5.575817 6.859403 2.970289 9.616399 6.573431 47 H 6.619101 7.851087 3.465977 10.531830 7.694375 48 H 6.029980 6.829785 4.171015 11.311893 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550550 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483373 17 C 7.214471 4.761987 4.812059 3.914129 4.678566 18 C 6.674034 4.354087 4.270815 3.670322 4.345714 19 C 10.400500 8.933170 8.942116 8.924770 9.257287 20 C 7.397376 5.332075 5.290029 4.937468 5.477220 21 C 8.384903 6.363225 6.525748 6.143769 6.767207 22 C 9.270122 7.443618 7.596295 7.343457 7.881429 23 C 9.271420 7.635725 7.632740 7.538686 7.920488 24 C 8.389191 6.804440 6.612796 6.601532 6.860783 25 C 7.406390 5.607240 5.355516 5.238505 5.550054 26 C 3.204737 2.505950 1.524018 2.531183 3.008094 27 C 3.581209 3.566354 2.536460 3.624470 3.678051 28 C 4.212656 4.696448 3.806789 4.770073 4.688072 29 C 4.522277 5.052048 4.347542 5.121793 5.142009 30 C 4.224752 4.366844 3.843047 4.414747 4.684283 31 C 3.570040 3.090481 2.553975 3.112022 3.646440 32 H 3.131142 4.457894 5.180795 6.613882 7.562441 33 H 1.081539 2.859105 3.531496 4.813189 5.838038 34 H 4.318450 2.635004 1.931291 2.521943 3.087167 35 H 4.885355 2.765286 2.165576 1.093144 2.160361 36 H 8.138208 5.719105 5.870135 4.950114 5.679520 37 H 8.620114 6.508237 6.806795 6.303671 7.044461 38 H 10.108579 8.302741 8.556042 8.275099 8.863076 39 H 8.644022 7.270315 6.963193 7.082456 7.203620 40 H 6.853526 5.127558 4.644051 4.613843 4.771953 41 H 3.884458 3.816376 2.738217 3.875901 3.821553 42 H 5.345784 6.096882 5.430437 6.173880 6.111709 43 H 4.883271 5.043547 4.687997 5.084985 5.401482 44 H 2.742172 1.091383 2.188266 2.814222 4.237458 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991923 4.195691 2.767959 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787552 4.240164 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938566 3.764853 2.455698 2.420779 25 C 4.155195 3.758070 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761375 10.327931 6.781749 27 C 4.888408 7.255708 6.591165 10.609833 7.425904 28 C 6.138537 8.540383 7.941089 11.958263 8.807420 29 C 6.574916 8.973693 8.563276 12.979131 9.578880 30 C 5.853507 8.176279 7.947071 12.757360 9.094502 31 C 4.505101 6.810737 6.585068 11.495750 7.753087 32 H 6.788916 8.019772 7.120548 8.983472 7.223175 33 H 5.690461 7.598459 7.197689 11.301036 8.072310 34 H 2.504685 4.260987 3.244875 7.134559 3.842406 35 H 2.120529 4.257471 4.328008 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736324 2.724472 4.588994 2.160331 38 H 6.862290 5.069997 4.650051 2.672326 3.405782 39 H 6.185081 5.878841 4.636388 2.673430 3.405574 40 H 3.774803 4.025588 2.684692 4.598870 2.150006 41 H 4.927426 7.185822 6.345012 9.879728 6.994634 42 H 7.640294 10.040523 9.641593 14.004918 10.652592 43 H 6.486262 8.714657 8.629119 13.629436 9.850481 44 H 3.346443 5.072552 4.942844 9.818250 6.063560 45 H 2.568047 3.920113 3.501863 8.053044 4.426046 46 H 2.756479 4.792953 4.176459 8.557167 5.071396 47 H 2.695913 4.495568 4.397031 9.427614 5.582300 48 H 3.437557 5.712121 5.400467 10.232191 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090368 9.055529 7.963842 6.748000 27 C 8.745395 9.665191 9.434395 8.229446 7.135679 28 C 10.127235 11.051309 10.803429 9.580459 8.506774 29 C 10.857420 11.880522 11.761684 10.597291 9.443599 30 C 10.304815 11.424986 11.467211 10.398935 9.160059 31 C 8.941142 10.082198 10.179487 9.159747 7.891882 32 H 8.018104 8.471261 8.183261 7.399728 6.885500 33 H 9.083738 10.056173 10.119590 9.224201 8.159517 34 H 5.164895 6.049791 5.881155 4.765441 3.585588 35 H 6.797228 8.069100 8.395334 7.546511 6.170298 36 H 2.925422 4.245400 5.260433 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335562 9.140744 8.776171 7.516137 6.523525 42 H 11.936915 12.950526 12.805815 11.622189 10.488550 43 H 11.010282 12.182479 12.310674 11.291792 10.020976 44 H 7.008317 8.169259 8.490657 7.734533 6.499937 45 H 5.359745 6.452223 6.740479 6.028854 4.845838 46 H 6.428545 7.414053 7.283380 6.127366 4.895882 47 H 6.782588 7.935660 8.076654 7.110039 5.797906 48 H 7.827486 8.928384 8.918394 7.807357 6.525333 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544918 5.476039 6.264513 7.038959 7.092964 33 H 3.034785 3.512270 3.880222 3.869207 3.431271 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741192 4.020848 4.968503 5.019574 4.063755 36 H 7.287582 8.329535 9.607635 10.007333 9.163347 37 H 8.326096 9.169402 10.532882 11.146664 10.470416 38 H 10.063548 10.683261 12.069430 12.867061 12.364912 39 H 8.202698 8.286512 9.589979 10.701476 10.643132 40 H 5.939802 6.211914 7.563704 8.552719 8.362276 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983135 4.909234 4.960300 4.027790 45 H 3.456949 4.471115 5.687871 6.111806 5.415212 46 H 3.349252 3.698032 4.806171 5.522573 5.295058 47 H 4.008992 4.733387 5.660674 5.994463 5.439577 48 H 2.668671 3.179047 3.942083 4.286194 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978150 4.163943 0.000000 34 H 4.435484 4.928643 4.897655 0.000000 35 H 2.794234 7.125437 4.732063 3.525414 0.000000 36 H 7.802127 8.839833 8.525051 5.301011 5.200431 37 H 9.088640 8.481673 9.249753 5.693069 6.803278 38 H 11.008777 9.237488 10.896729 7.073179 8.938337 39 H 9.476065 7.437590 9.508738 5.044926 8.090185 40 H 7.150041 6.496120 7.571660 2.796129 5.628846 41 H 3.371672 5.128918 4.093384 3.183356 4.515386 42 H 3.388311 7.799578 4.631020 6.936517 6.026705 43 H 2.134222 7.888157 3.953949 6.557565 4.531531 44 H 2.794352 5.163903 2.704167 3.625317 2.586070 45 H 4.097226 4.597396 3.802840 2.518763 3.093419 46 H 4.291466 7.307746 6.166824 2.638712 3.062679 47 H 4.444618 8.538651 6.761846 3.911819 2.516201 48 H 3.115897 7.775873 5.644757 3.736528 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307195 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291955 4.959200 4.300408 0.000000 40 H 4.750640 4.297057 4.959206 2.480373 0.000000 41 H 8.262571 8.872398 10.181830 7.468411 5.552269 42 H 11.069565 12.229775 13.941307 11.687611 9.578420 43 H 9.649593 11.089912 13.089005 11.590451 9.267726 44 H 5.959310 7.005665 8.971303 8.264004 6.072770 45 H 4.826631 5.466950 7.273202 6.602179 4.538051 46 H 5.805932 6.864302 8.441844 6.355385 4.010018 47 H 5.389050 6.971823 8.869967 7.526407 5.130867 48 H 6.710904 8.106944 9.920524 8.073304 5.681898 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476709 5.957374 4.500019 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526555 6.486303 6.131786 4.755637 4.373541 47 H 4.898596 6.915769 6.024321 4.920829 4.846718 48 H 3.518235 5.189464 4.628734 4.444694 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459275443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= 0.000008 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000038 -0.000023 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1358 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000003584 -0.000001700 2 9 -0.000001050 -0.000001493 -0.000000403 3 9 0.000001594 0.000003751 0.000001251 4 8 0.000000641 0.000001158 0.000000356 5 7 -0.000002350 0.000000927 0.000001295 6 7 -0.000002646 0.000001655 0.000001553 7 7 -0.000003409 0.000002737 0.000002321 8 7 0.000000718 -0.000001264 -0.000000649 9 7 0.000001194 0.000001268 0.000000232 10 6 -0.000003311 0.000002808 0.000002352 11 6 -0.000003097 0.000001511 0.000001844 12 6 -0.000001634 -0.000000313 0.000000332 13 6 -0.000000109 0.000000129 0.000000049 14 6 0.000000787 -0.000001297 -0.000000914 15 6 0.000002448 -0.000000993 -0.000001193 16 6 0.000000452 -0.000001910 -0.000001042 17 6 0.000000095 -0.000003336 -0.000001637 18 6 0.000000423 -0.000001962 -0.000001118 19 6 0.000000893 0.000000812 -0.000000149 20 6 0.000000566 -0.000001264 -0.000000806 21 6 0.000000008 -0.000001981 -0.000000926 22 6 0.000000266 -0.000001411 -0.000000726 23 6 0.000000921 0.000000031 -0.000000185 24 6 0.000001462 0.000000785 0.000000063 25 6 0.000001318 0.000000099 -0.000000349 26 6 0.000000127 0.000000581 0.000000178 27 6 0.000000810 0.000001943 0.000000673 28 6 0.000000880 0.000002463 0.000000922 29 6 0.000000420 0.000001649 0.000000621 30 6 -0.000000267 0.000000285 0.000000256 31 6 -0.000000413 -0.000000239 0.000000042 32 1 -0.000003462 0.000003593 0.000002790 33 1 -0.000003025 0.000001143 0.000001485 34 1 0.000000552 0.000000674 0.000000099 35 1 0.000000199 -0.000002150 -0.000001091 36 1 -0.000000156 -0.000004185 -0.000001951 37 1 -0.000000668 -0.000003006 -0.000001209 38 1 -0.000000351 -0.000001862 -0.000000799 39 1 0.000002053 0.000001851 0.000000206 40 1 0.000001790 0.000000666 -0.000000266 41 1 0.000001238 0.000002615 0.000000839 42 1 0.000000510 0.000002081 0.000000823 43 1 -0.000000715 -0.000000389 0.000000046 44 1 -0.000002285 -0.000001087 0.000000212 45 1 -0.000001839 -0.000000753 0.000000250 46 1 0.000002922 -0.000000155 -0.000001023 47 1 0.000002941 -0.000001947 -0.000001828 48 1 0.000002579 -0.000000633 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004185 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000048 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 96 105 108 110 112 194 DE= -7.55D-11 DEPred=-4.65D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00178 0.00216 0.00412 0.00443 0.00458 Eigenvalues --- 0.00726 0.00956 0.01018 0.01456 0.01604 Eigenvalues --- 0.01709 0.01827 0.01897 0.02040 0.02107 Eigenvalues --- 0.02150 0.02154 0.02183 0.02190 0.02205 Eigenvalues --- 0.02210 0.02219 0.02233 0.02239 0.02257 Eigenvalues --- 0.02270 0.02287 0.02302 0.02384 0.02437 Eigenvalues --- 0.02516 0.02848 0.03567 0.04520 0.04666 Eigenvalues --- 0.04879 0.05175 0.05283 0.05502 0.05566 Eigenvalues --- 0.05679 0.05862 0.06667 0.06908 0.07335 Eigenvalues --- 0.08187 0.08541 0.08796 0.09598 0.12376 Eigenvalues --- 0.15011 0.15395 0.15666 0.15766 0.15909 Eigenvalues --- 0.15943 0.15968 0.15996 0.15997 0.16006 Eigenvalues --- 0.16014 0.16027 0.16182 0.17103 0.17765 Eigenvalues --- 0.18778 0.19927 0.20857 0.22006 0.22132 Eigenvalues --- 0.22803 0.22860 0.23109 0.23947 0.24204 Eigenvalues --- 0.24478 0.24562 0.24693 0.24905 0.25013 Eigenvalues --- 0.25266 0.25756 0.25977 0.26816 0.28338 Eigenvalues --- 0.28847 0.29446 0.29976 0.30521 0.32301 Eigenvalues --- 0.33167 0.33972 0.34195 0.34506 0.34593 Eigenvalues --- 0.34662 0.34888 0.35095 0.35267 0.35449 Eigenvalues --- 0.35495 0.35509 0.35563 0.35577 0.35679 Eigenvalues --- 0.35782 0.35953 0.36280 0.36638 0.36937 Eigenvalues --- 0.38738 0.39691 0.41649 0.42562 0.43169 Eigenvalues --- 0.43435 0.44311 0.45587 0.45848 0.46248 Eigenvalues --- 0.46696 0.47081 0.47233 0.47712 0.48045 Eigenvalues --- 0.48780 0.49302 0.50544 0.51859 0.53359 Eigenvalues --- 0.53622 0.54106 0.55815 0.60037 0.63122 Eigenvalues --- 0.66340 0.68591 1.29484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.57632051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77524059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 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-0.00000 -0.00000 0.02513 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.561658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941714 6.658611 2 9 0 -2.021698 10.798218 2.891774 3 9 0 2.340157 9.548740 -0.065743 4 8 0 1.107782 8.410819 4.429565 5 7 0 1.137119 11.162267 5.060782 6 7 0 2.176240 10.890439 5.875295 7 7 0 2.718751 12.534290 4.423059 8 7 0 -0.480995 7.355513 6.489424 9 7 0 3.709319 4.232288 12.048001 10 6 0 3.097570 11.737435 5.457420 11 6 0 1.479983 12.138119 4.199623 12 6 0 -0.086320 10.389875 5.134533 13 6 0 -0.045580 9.171315 4.177169 14 6 0 -1.328650 8.303237 4.362007 15 6 0 -1.298314 7.074210 3.443608 16 6 0 -1.460452 7.856839 5.794850 17 6 0 -2.194782 7.253697 8.031977 18 6 0 -0.875197 7.013585 7.768243 19 6 0 2.936687 4.705239 11.327121 20 6 0 0.108125 6.427774 8.697546 21 6 0 -0.141872 6.379947 10.075015 22 6 0 0.780131 5.813281 10.940728 23 6 0 1.975527 5.291955 10.432128 24 6 0 2.241577 5.342717 9.059767 25 6 0 1.310163 5.908456 8.201742 26 6 0 0.055296 9.666599 2.739411 27 6 0 1.169649 9.361765 1.958931 28 6 0 1.256985 9.855250 0.666158 29 6 0 0.273913 10.652367 0.102181 30 6 0 -0.842611 10.962885 0.872018 31 6 0 -0.929582 10.468172 2.162353 32 1 0 4.074017 11.786717 5.917630 33 1 0 0.802435 12.521189 3.448680 34 1 0 0.991276 7.991016 5.300427 35 1 0 -2.195758 8.921221 4.114654 36 1 0 -2.751474 7.047894 8.934021 37 1 0 -1.055135 6.803891 10.478668 38 1 0 0.585961 5.779291 12.006699 39 1 0 3.170543 4.938150 8.674143 40 1 0 1.505562 5.945752 7.136345 41 1 0 1.963375 8.748347 2.365256 42 1 0 0.385676 11.017507 -0.911567 43 1 0 -1.644746 11.582267 0.488363 44 1 0 -0.932476 11.037368 4.898121 45 1 0 -0.174727 10.048388 6.167504 46 1 0 -0.407981 6.477762 3.652741 47 1 0 -2.184010 6.456659 3.607639 48 1 0 -1.277957 7.380583 2.395340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820213 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664637 4.225886 4.798063 0.000000 5 N 5.452967 3.849058 5.507452 2.823076 0.000000 6 N 5.976530 5.150978 6.092861 3.062719 1.347996 7 N 7.640037 5.275475 5.404274 4.426994 2.188767 8 N 2.555761 5.212395 7.465879 2.807294 4.376149 9 N 9.344697 12.640905 13.299701 9.070208 10.171629 10 C 7.251150 5.802720 5.989105 4.010251 2.081228 11 C 6.587511 3.970839 5.063411 3.752888 1.345897 12 C 4.073180 2.990384 5.799842 2.416510 1.448734 13 C 4.022437 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977723 5.883570 2.439742 3.839578 15 C 3.722838 3.833541 5.628261 2.923686 5.025813 16 C 1.735085 4.170679 7.187052 2.960865 4.267562 17 C 1.717396 6.246221 9.560647 5.022274 5.933505 18 C 2.539891 6.278364 8.839505 4.126892 5.347085 19 C 8.189898 11.526710 12.394059 8.040677 9.175983 20 C 3.985000 7.572576 9.566485 4.811179 6.058077 21 C 4.697756 8.640243 10.910393 6.128391 7.046200 22 C 6.072623 9.873474 11.727307 7.017820 7.956937 23 C 6.756355 10.156460 11.333952 6.819902 8.000928 24 C 6.293371 9.272655 10.048646 5.668996 7.146948 25 C 4.977361 7.950272 9.091967 4.531236 6.123569 26 C 5.238762 2.370164 3.619858 2.354003 2.965827 27 C 6.417255 3.621917 2.346136 2.648048 3.586690 28 C 7.574840 4.073366 1.342717 4.033841 4.586435 29 C 7.798148 3.615651 2.348522 4.944302 5.058937 30 C 6.863497 2.344520 3.606829 4.793038 4.637330 31 C 5.543785 1.354142 4.062138 3.677473 3.626832 32 H 8.052997 6.876822 6.619333 4.733875 3.122419 33 H 6.741862 3.354772 4.852959 4.236804 2.134843 34 H 4.181183 4.770744 5.748196 0.973760 3.183635 35 H 2.831889 2.246964 6.200325 3.357537 4.126198 36 H 2.453791 7.148863 10.638359 6.086177 6.859387 37 H 4.418925 8.628432 11.412572 6.622090 7.290741 38 H 6.772906 10.727132 12.768312 8.038046 8.804883 39 H 7.120562 9.733218 9.916284 5.859254 7.478691 40 H 4.917205 7.348766 8.096180 3.682586 5.626343 41 H 6.584175 4.512205 2.586957 2.259942 3.711546 42 H 8.830673 4.506544 2.587023 5.986982 6.021177 43 H 7.284435 2.556014 4.507962 5.759128 5.368630 44 H 4.099373 2.295436 6.129118 3.358713 2.079731 45 H 3.528874 3.834574 6.740004 2.710515 2.046093 46 H 4.207829 4.674344 5.550702 2.576375 5.129766 47 H 3.481441 4.403174 6.597180 3.915380 5.940056 48 H 4.618360 3.532680 4.883501 3.300184 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464722 6.428683 0.000000 9 N 9.207801 11.315662 7.629617 0.000000 10 C 1.319421 1.359553 5.750860 10.006859 0.000000 11 C 2.202126 1.319630 5.653489 11.360861 2.087867 12 C 2.432790 3.601824 3.346468 10.005938 3.472366 13 C 3.282606 4.360228 2.972077 10.022138 4.254810 14 C 4.611714 5.855510 2.478427 10.051281 5.708334 15 C 5.705193 6.848986 3.166092 10.353187 6.717507 16 C 4.736531 6.420756 1.301190 8.886270 5.995703 17 C 6.081365 8.065468 2.308009 7.753436 7.398733 18 C 5.284365 7.388160 1.381191 6.860739 6.590716 19 C 8.279939 10.440671 6.489054 1.157718 9.161390 20 C 5.670765 7.897857 2.466489 5.386493 6.901282 21 C 6.584514 8.831971 3.731380 4.830817 7.779386 22 C 7.306522 9.560869 4.876785 3.507953 8.398380 23 C 7.221360 9.439953 5.083079 2.596146 8.218936 24 C 6.397058 8.570034 4.250931 3.509539 7.389320 25 C 5.566201 7.756561 2.869539 4.833136 6.686040 26 C 3.978688 4.260554 4.437490 11.381277 4.575081 27 C 4.322959 4.305410 5.222550 11.599603 4.647592 28 C 5.389968 4.840281 6.571124 12.929733 5.466860 29 C 6.083121 5.309317 7.227447 13.990069 6.150527 30 C 5.843927 5.269013 6.685742 13.817510 6.095150 31 C 4.859051 4.763399 5.349151 12.575043 5.355973 32 H 2.099207 2.151594 6.380490 9.735700 1.080589 33 H 3.230348 2.149850 6.130050 12.292444 3.149119 34 H 3.184535 4.939158 1.996286 8.188135 4.300788 35 H 5.108036 6.107518 3.321353 10.945045 6.144379 36 H 6.957249 8.965081 3.350487 7.704957 8.263768 37 H 6.952172 9.151508 4.067923 5.637018 8.172989 38 H 8.139221 10.377398 5.836368 3.485727 9.203299 39 H 6.652212 8.716488 4.893911 3.488759 7.522161 40 H 5.146842 7.227903 2.520385 5.649502 6.236735 41 H 4.117553 4.374758 4.992363 10.825833 4.447755 42 H 7.020239 6.016818 8.302769 15.001206 6.959645 43 H 6.640602 5.952166 7.431856 14.707597 6.870601 44 H 3.261988 3.974660 4.036351 10.907619 4.128459 45 H 2.514255 4.194641 2.729287 9.137454 3.750336 46 H 5.575810 6.859401 2.970277 9.616377 6.573425 47 H 6.619097 7.851088 3.465961 10.531803 7.694373 48 H 6.029980 6.829789 4.171007 11.311876 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550550 1.534563 0.000000 16 C 5.433256 2.956439 2.519246 1.506547 2.483372 17 C 7.214459 4.761976 4.812055 3.914128 4.678568 18 C 6.674037 4.354089 4.270816 3.670322 4.345707 19 C 10.400526 8.933186 8.942123 8.924769 9.257269 20 C 7.397388 5.332083 5.290033 4.937467 5.477209 21 C 8.384939 6.363252 6.525763 6.143772 6.767194 22 C 9.270161 7.443645 7.596309 7.343460 7.881414 23 C 9.271443 7.635740 7.632746 7.538685 7.920473 24 C 8.389191 6.804438 6.612791 6.601526 6.860768 25 C 7.406383 5.607232 5.355508 5.238499 5.550042 26 C 3.204741 2.505951 1.524018 2.531182 3.008095 27 C 3.581222 3.566358 2.536460 3.624466 3.678045 28 C 4.212670 4.696452 3.806789 4.770069 4.688066 29 C 4.522288 5.052052 4.347542 5.121791 5.142007 30 C 4.224756 4.366846 3.843046 4.414747 4.684286 31 C 3.570041 3.090481 2.553975 3.112022 3.646445 32 H 3.131142 4.457894 5.180793 6.613881 7.562438 33 H 1.081539 2.859106 3.531499 4.813192 5.838044 34 H 4.318457 2.635006 1.931290 2.521938 3.087156 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138191 5.719090 5.870129 4.950113 5.679525 37 H 8.620164 6.508277 6.806819 6.303680 7.044450 38 H 10.108630 8.302777 8.556062 8.275104 8.863060 39 H 8.644009 7.270302 6.963182 7.082447 7.203605 40 H 6.853496 5.127530 4.644030 4.613831 4.771943 41 H 3.884473 3.816380 2.738217 3.875896 3.821544 42 H 5.345796 6.096886 5.430437 6.173877 6.111707 43 H 4.883272 5.043548 4.687996 5.084985 5.401487 44 H 2.742172 1.091383 2.188266 2.814222 4.237460 45 H 3.313246 1.091540 2.178846 2.763497 4.186621 46 H 5.991922 4.195688 2.767957 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787558 4.240167 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535451 1.474348 4.228777 0.000000 21 C 4.715895 3.025207 2.502091 3.721552 1.400788 22 C 5.972972 4.402924 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539450 4.938570 3.764853 2.455697 2.420779 25 C 4.155193 3.758075 2.486972 3.723078 1.400146 26 C 3.861144 6.236682 5.761376 10.327936 6.781751 27 C 4.888406 7.255704 6.591164 10.609837 7.425905 28 C 6.138534 8.540379 7.941087 11.958267 8.807421 29 C 6.574913 8.973688 8.563276 12.979136 9.578881 30 C 5.853506 8.176274 7.947072 12.757367 9.094505 31 C 4.505100 6.810733 6.585069 11.495756 7.753090 32 H 6.788916 8.019763 7.120554 8.983510 7.223192 33 H 5.690460 7.598447 7.197692 11.301059 8.072321 34 H 2.504681 4.260983 3.244875 7.134563 3.842408 35 H 2.120529 4.257471 4.328009 9.804905 5.703337 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817793 2.736314 2.724473 4.588993 2.160332 38 H 6.862293 5.069992 4.650051 2.672326 3.405782 39 H 6.185077 5.878847 4.636388 2.673430 3.405573 40 H 3.774798 4.025596 2.684693 4.598869 2.150006 41 H 4.927423 7.185818 6.345011 9.879731 6.994634 42 H 7.640291 10.040519 9.641592 14.004923 10.652593 43 H 6.486261 8.714653 8.629119 13.629442 9.850484 44 H 3.346438 5.072538 4.942844 9.818264 6.063566 45 H 2.568044 3.920100 3.501864 8.053060 4.426055 46 H 2.756480 4.792958 4.176452 8.557146 5.071383 47 H 2.695911 4.495571 4.397020 9.427588 5.582282 48 H 3.437557 5.712123 5.400462 10.232175 6.522796 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040649 9.090382 9.055534 7.963836 6.747991 27 C 8.745407 9.665202 9.434398 8.229438 7.135669 28 C 10.127246 11.051321 10.803432 9.580451 8.506764 29 C 10.857433 11.880535 11.761688 10.597284 9.443590 30 C 10.304829 11.425000 11.467217 10.398930 9.160051 31 C 8.941157 10.082212 10.179493 9.159742 7.891875 32 H 8.018151 8.471313 8.183293 7.399730 6.885493 33 H 9.083770 10.056208 10.119611 9.224202 8.159511 34 H 5.164907 6.049802 5.881160 4.765436 3.585579 35 H 6.797236 8.069107 8.395336 7.546508 6.170293 36 H 2.925413 4.245395 5.260436 5.277689 4.281524 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335572 9.140755 8.776173 7.516129 6.523514 42 H 11.936928 12.950539 12.805819 11.622182 10.488540 43 H 11.010297 12.182494 12.310681 11.291787 10.020969 44 H 7.008341 8.169284 8.490670 7.734530 6.499929 45 H 5.359774 6.452252 6.740494 6.028852 4.845829 46 H 6.428529 7.414034 7.283361 6.127350 4.895869 47 H 6.782563 7.935633 8.076629 7.110020 5.797892 48 H 7.827475 8.928372 8.918380 7.807343 6.525322 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544917 5.476043 6.264519 7.038962 7.092964 33 H 3.034793 3.512287 3.880242 3.869223 3.431279 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741190 4.020843 4.968497 5.019570 4.063753 36 H 7.287576 8.329531 9.607630 10.007327 9.163340 37 H 8.326119 9.169422 10.532903 11.146686 10.470440 38 H 10.063567 10.683279 12.069448 12.867081 12.364933 39 H 8.202685 8.286496 9.589963 10.701461 10.643119 40 H 5.939781 6.211891 7.563681 8.552698 8.362256 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983141 4.909241 4.960306 4.027794 45 H 3.456949 4.471117 5.687874 6.111809 5.415215 46 H 3.349250 3.698024 4.806164 5.522570 5.295060 47 H 4.008993 4.733382 5.660669 5.994463 5.439582 48 H 2.668673 3.179042 3.942078 4.286193 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928649 4.897662 0.000000 35 H 2.794233 7.125438 4.732066 3.525411 0.000000 36 H 7.802121 8.839819 8.525033 5.301006 5.200430 37 H 9.088665 8.481735 9.249800 5.693088 6.803292 38 H 11.008798 9.237557 10.896776 7.073195 8.938347 39 H 9.476053 7.437574 9.508726 5.044914 8.090178 40 H 7.150022 6.496084 7.571633 2.796102 5.628836 41 H 3.371672 5.128925 4.093401 3.183356 4.515381 42 H 3.388311 7.799582 4.631037 6.936517 6.026700 43 H 2.134222 7.888155 3.953953 6.557564 4.531530 44 H 2.794355 5.163903 2.704167 3.625318 2.586074 45 H 4.097227 4.597396 3.802840 2.518763 3.093423 46 H 4.291469 7.307739 6.166827 2.638698 3.062679 47 H 4.444624 8.538647 6.761852 3.911806 2.516202 48 H 3.115904 7.775872 5.644767 3.736519 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307171 0.000000 38 H 4.710539 2.465336 0.000000 39 H 6.291966 4.959199 4.300408 0.000000 40 H 4.750654 4.297057 4.959206 2.480372 0.000000 41 H 8.262567 8.872416 10.181845 7.468394 5.552244 42 H 11.069559 12.229798 13.941327 11.687596 9.578399 43 H 9.649586 11.089937 13.089027 11.590439 9.267707 44 H 5.959290 7.005703 8.971337 8.263991 6.072744 45 H 4.826614 5.466993 7.273240 6.602166 4.538022 46 H 5.805939 6.864288 8.441824 6.355369 4.010009 47 H 5.389056 6.971799 8.869937 7.526391 5.130861 48 H 6.710908 8.106936 9.920511 8.073289 5.681887 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957382 4.500023 0.000000 45 H 4.551778 7.167042 6.063529 1.778651 0.000000 46 H 3.526543 6.486300 6.131789 4.755636 4.373536 47 H 4.898587 6.915767 6.024329 4.920831 4.846716 48 H 3.518227 5.189463 4.628741 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457550016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000054 0.000002 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3578. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000040 -0.000003704 -0.000001825 2 9 -0.000001035 -0.000001589 -0.000000383 3 9 0.000001596 0.000003775 0.000001288 4 8 0.000000647 0.000001219 0.000000153 5 7 -0.000002336 0.000000988 0.000001142 6 7 -0.000002552 0.000001712 0.000001692 7 7 -0.000003620 0.000002741 0.000002386 8 7 0.000000504 -0.000001104 -0.000000766 9 7 0.000001204 0.000001288 0.000000247 10 6 -0.000003207 0.000002652 0.000002375 11 6 -0.000002997 0.000001610 0.000001576 12 6 -0.000001857 -0.000000276 0.000000465 13 6 0.000000047 -0.000000042 -0.000000060 14 6 0.000000536 -0.000001358 -0.000000798 15 6 0.000002438 -0.000000931 -0.000001265 16 6 0.000000619 -0.000001864 -0.000001122 17 6 0.000000066 -0.000003443 -0.000001619 18 6 0.000000485 -0.000001909 -0.000000930 19 6 0.000001146 0.000000633 0.000000086 20 6 0.000000577 -0.000001292 -0.000000775 21 6 -0.000000069 -0.000001876 -0.000000915 22 6 0.000000069 -0.000001279 -0.000000569 23 6 0.000000845 0.000000105 -0.000000347 24 6 0.000001570 0.000000714 -0.000000195 25 6 0.000001240 0.000000081 -0.000000386 26 6 0.000000100 0.000000579 0.000000404 27 6 0.000000834 0.000001960 0.000000632 28 6 0.000000963 0.000002463 0.000000824 29 6 0.000000382 0.000001630 0.000000681 30 6 -0.000000280 0.000000302 0.000000198 31 6 -0.000000421 -0.000000133 0.000000046 32 1 -0.000003481 0.000003596 0.000002811 33 1 -0.000003074 0.000001068 0.000001541 34 1 0.000000661 0.000000616 0.000000240 35 1 0.000000244 -0.000002101 -0.000001078 36 1 -0.000000186 -0.000004218 -0.000001901 37 1 -0.000000639 -0.000002996 -0.000001208 38 1 -0.000000346 -0.000001829 -0.000000728 39 1 0.000002066 0.000001800 0.000000183 40 1 0.000001796 0.000000625 -0.000000275 41 1 0.000001254 0.000002596 0.000000841 42 1 0.000000505 0.000002095 0.000000824 43 1 -0.000000687 -0.000000395 0.000000039 44 1 -0.000002211 -0.000001063 0.000000206 45 1 -0.000001844 -0.000000727 0.000000225 46 1 0.000002892 -0.000000182 -0.000000991 47 1 0.000002947 -0.000001917 -0.000001856 48 1 0.000002571 -0.000000622 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000044 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 96 105 108 110 112 195 DE= 3.64D-11 DEPred=-1.56D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00187 0.00223 0.00399 0.00421 0.00461 Eigenvalues --- 0.00725 0.00943 0.01013 0.01446 0.01611 Eigenvalues --- 0.01710 0.01828 0.01897 0.02040 0.02107 Eigenvalues --- 0.02150 0.02154 0.02182 0.02190 0.02205 Eigenvalues --- 0.02210 0.02220 0.02233 0.02239 0.02257 Eigenvalues --- 0.02270 0.02288 0.02301 0.02380 0.02427 Eigenvalues --- 0.02516 0.02852 0.03560 0.04518 0.04671 Eigenvalues --- 0.04846 0.05179 0.05269 0.05470 0.05567 Eigenvalues --- 0.05680 0.05847 0.06664 0.06900 0.07334 Eigenvalues --- 0.08164 0.08562 0.08890 0.09607 0.12383 Eigenvalues --- 0.14994 0.15435 0.15678 0.15769 0.15908 Eigenvalues --- 0.15944 0.15968 0.15997 0.15997 0.16006 Eigenvalues --- 0.16014 0.16027 0.16182 0.17104 0.17879 Eigenvalues --- 0.18779 0.19942 0.20813 0.22008 0.22143 Eigenvalues --- 0.22809 0.22871 0.23077 0.23938 0.24245 Eigenvalues --- 0.24473 0.24551 0.24695 0.24905 0.24992 Eigenvalues --- 0.25288 0.25749 0.25971 0.26787 0.28355 Eigenvalues --- 0.28865 0.29678 0.29980 0.30509 0.32330 Eigenvalues --- 0.33220 0.34104 0.34210 0.34517 0.34602 Eigenvalues --- 0.34663 0.34923 0.35094 0.35248 0.35448 Eigenvalues --- 0.35499 0.35508 0.35562 0.35576 0.35676 Eigenvalues --- 0.35781 0.35952 0.36320 0.36694 0.36949 Eigenvalues --- 0.39226 0.39494 0.41837 0.42578 0.43087 Eigenvalues --- 0.43421 0.44321 0.45588 0.45849 0.46256 Eigenvalues --- 0.46752 0.47111 0.47286 0.47798 0.48068 Eigenvalues --- 0.48868 0.49279 0.50546 0.51889 0.53383 Eigenvalues --- 0.53884 0.54195 0.55824 0.60088 0.63648 Eigenvalues --- 0.65743 0.68871 1.29420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.57435320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86891639D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90594 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 0.00000 0.00000 -0.00000 -0.00000 3.12135 D3 0.00730 -0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 0.00000 0.00000 -3.11142 D5 1.21177 0.00000 0.00000 -0.00000 -0.00000 1.21177 D6 -0.90988 -0.00000 0.00000 -0.00001 -0.00001 -0.90989 D7 -3.00710 -0.00000 0.00000 -0.00001 -0.00001 -3.00711 D8 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 -0.00000 0.00000 -0.00000 -0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D12 -3.07727 0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 0.00000 0.00000 0.00000 0.00000 0.07166 D14 -1.57958 -0.00000 0.00000 -0.00000 -0.00000 -1.57958 D15 2.56553 0.00000 0.00000 0.00000 0.00000 2.56553 D16 0.51207 -0.00000 0.00000 0.00000 0.00000 0.51207 D17 1.48216 -0.00000 0.00000 -0.00000 -0.00000 1.48216 D18 -0.65592 0.00000 0.00000 0.00000 0.00000 -0.65592 D19 -2.70938 -0.00000 0.00000 0.00000 0.00000 -2.70938 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 -0.00000 0.00000 -0.00000 -0.00000 3.13159 D22 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12795 -0.00000 0.00000 0.00000 0.00000 -3.12795 D28 0.01236 0.00000 0.00000 0.00000 0.00000 0.01236 D29 3.14047 0.00000 0.00000 0.00000 0.00000 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-3.14037 -0.00000 0.00000 0.00000 0.00000 -3.14037 D85 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 0.00000 0.00000 0.00000 -3.11559 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D90 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D91 0.00729 -0.00000 0.00000 0.00000 0.00000 0.00729 D92 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D93 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D95 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 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=-9.427498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962871 7.941679 6.658597 2 9 0 -2.021698 10.798221 2.891781 3 9 0 2.340158 9.548755 -0.065741 4 8 0 1.107779 8.410811 4.429560 5 7 0 1.137123 11.162255 5.060787 6 7 0 2.176243 10.890421 5.875298 7 7 0 2.718759 12.534275 4.423067 8 7 0 -0.480996 7.355512 6.489420 9 7 0 3.709330 4.232328 12.048012 10 6 0 3.097576 11.737416 5.457425 11 6 0 1.479989 12.138109 4.199630 12 6 0 -0.086318 10.389867 5.134536 13 6 0 -0.045582 9.171310 4.177168 14 6 0 -1.328654 8.303234 4.362004 15 6 0 -1.298323 7.074213 3.443597 16 6 0 -1.460456 7.856828 5.794844 17 6 0 -2.194791 7.253665 8.031964 18 6 0 -0.875201 7.013574 7.768236 19 6 0 2.936695 4.705269 11.327128 20 6 0 0.108124 6.427773 8.697543 21 6 0 -0.141864 6.379973 10.075015 22 6 0 0.780143 5.813316 10.940731 23 6 0 1.975532 5.291974 10.432132 24 6 0 2.241572 5.342708 9.059768 25 6 0 1.310155 5.908438 8.201739 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169647 9.361770 1.958931 28 6 0 1.256985 9.855261 0.666161 29 6 0 0.273914 10.652383 0.102188 30 6 0 -0.842610 10.962898 0.872026 31 6 0 -0.929582 10.468178 2.162358 32 1 0 4.074024 11.786694 5.917635 33 1 0 0.802442 12.521183 3.448690 34 1 0 0.991275 7.991008 5.300422 35 1 0 -2.195761 8.921223 4.114655 36 1 0 -2.751484 7.047849 8.934004 37 1 0 -1.055120 6.803932 10.478666 38 1 0 0.585981 5.779349 12.006704 39 1 0 3.170532 4.938129 8.674144 40 1 0 1.505546 5.945714 7.136340 41 1 0 1.963373 8.748348 2.365253 42 1 0 0.385678 11.017528 -0.911558 43 1 0 -1.644744 11.582282 0.488374 44 1 0 -0.932472 11.037363 4.898126 45 1 0 -0.174726 10.048377 6.167507 46 1 0 -0.407990 6.477761 3.652725 47 1 0 -2.184019 6.456663 3.607625 48 1 0 -1.277967 7.380592 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820222 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664642 4.225886 4.798062 0.000000 5 N 5.452986 3.849059 5.507446 2.823075 0.000000 6 N 5.976549 5.150980 6.092855 3.062718 1.347996 7 N 7.640056 5.275477 5.404263 4.426992 2.188767 8 N 2.555761 5.212391 7.465880 2.807292 4.376139 9 N 9.344697 12.640894 13.299700 9.070204 10.171600 10 C 7.251169 5.802722 5.989096 4.010249 2.081228 11 C 6.587530 3.970842 5.063401 3.752887 1.345897 12 C 4.073198 2.990384 5.799839 2.416510 1.448734 13 C 4.022444 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722827 3.833537 5.628263 2.923687 5.025812 16 C 1.735085 4.170679 7.187053 2.960866 4.267564 17 C 1.717396 6.246225 9.560650 5.022278 5.933517 18 C 2.539891 6.278362 8.839506 4.126893 5.347082 19 C 8.189897 11.526700 12.394058 8.040673 9.175956 20 C 3.985000 7.572571 9.566485 4.811178 6.058065 21 C 4.697757 8.640228 10.910386 6.128382 7.046170 22 C 6.072624 9.873458 11.727300 7.017811 7.956904 23 C 6.756355 10.156451 11.333952 6.819898 8.000904 24 C 6.293369 9.272656 10.048654 5.669000 7.146942 25 C 4.977360 7.950275 9.091976 4.531243 6.123570 26 C 5.238767 2.370164 3.619858 2.354003 2.965825 27 C 6.417259 3.621917 2.346136 2.648047 3.586686 28 C 7.574844 4.073366 1.342717 4.033840 4.586430 29 C 7.798153 3.615651 2.348522 4.944302 5.058933 30 C 6.863503 2.344520 3.606829 4.793038 4.637327 31 C 5.543791 1.354142 4.062138 3.677473 3.626831 32 H 8.053016 6.876824 6.619324 4.733874 3.122419 33 H 6.741880 3.354775 4.852949 4.236802 2.134843 34 H 4.181189 4.770744 5.748196 0.973760 3.183631 35 H 2.831890 2.246963 6.200327 3.357538 4.126197 36 H 2.453792 7.148870 10.638362 6.086181 6.859403 37 H 4.418927 8.628409 11.412558 6.622075 7.290701 38 H 6.772908 10.727110 12.768300 8.038034 8.804840 39 H 7.120560 9.733224 9.916299 5.859263 7.478693 40 H 4.917201 7.348779 8.096199 3.682605 5.626363 41 H 6.584178 4.512205 2.586957 2.259941 3.711541 42 H 8.830678 4.506544 2.587024 5.986981 6.021173 43 H 7.284442 2.556015 4.507962 5.759128 5.368628 44 H 4.099395 2.295436 6.129113 3.358713 2.079730 45 H 3.528895 3.834573 6.740003 2.710517 2.046094 46 H 4.207818 4.674340 5.550703 2.576376 5.129766 47 H 3.481424 4.403170 6.597183 3.915381 5.940056 48 H 4.618350 3.532674 4.883506 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464712 6.428673 0.000000 9 N 9.207766 11.315624 7.629617 0.000000 10 C 1.319421 1.359553 5.750850 10.006819 0.000000 11 C 2.202126 1.319630 5.653480 11.360829 2.087868 12 C 2.432790 3.601824 3.346460 10.005917 3.472366 13 C 3.282606 4.360228 2.972073 10.022130 4.254809 14 C 4.611714 5.855510 2.478428 10.051283 5.708333 15 C 5.705193 6.848984 3.166100 10.353205 6.717506 16 C 4.736533 6.420757 1.301190 8.886270 5.995704 17 C 6.081377 8.065479 2.308009 7.753435 7.398745 18 C 5.284362 7.388156 1.381191 6.860739 6.590713 19 C 8.279906 10.440637 6.489054 1.157718 9.161353 20 C 5.670751 7.897844 2.466489 5.386493 6.901268 21 C 6.584480 8.831937 3.731377 4.830817 7.779351 22 C 7.306483 9.560830 4.876782 3.507953 8.398339 23 C 7.221331 9.439924 5.083079 2.596146 8.218906 24 C 6.397049 8.570025 4.250934 3.509539 7.389310 25 C 5.566201 7.756562 2.869543 4.833136 6.686039 26 C 3.978687 4.260551 4.437488 11.381271 4.575079 27 C 4.322955 4.305404 5.222550 11.599599 4.647587 28 C 5.389963 4.840273 6.571124 12.929729 5.466854 29 C 6.083118 5.309310 7.227446 13.990064 6.150522 30 C 5.843925 5.269010 6.685740 13.817503 6.095148 31 C 4.859050 4.763398 5.349149 12.575034 5.355972 32 H 2.099207 2.151594 6.380480 9.735654 1.080589 33 H 3.230347 2.149850 6.130042 12.292415 3.149119 34 H 3.184530 4.939153 1.996285 8.188130 4.300782 35 H 5.108036 6.107518 3.321352 10.945044 6.144379 36 H 6.957265 8.965098 3.350487 7.704955 8.263785 37 H 6.952129 9.151463 4.067916 5.637019 8.172944 38 H 8.139173 10.377347 5.836364 3.485727 9.203246 39 H 6.652213 8.716490 4.893916 3.488759 7.522161 40 H 5.146862 7.227923 2.520394 5.649502 6.236756 41 H 4.117549 4.374751 4.992363 10.825831 4.447749 42 H 7.020235 6.016811 8.302769 15.001202 6.959639 43 H 6.640600 5.952164 7.431854 14.707589 6.870599 44 H 3.261988 3.974659 4.036344 10.907598 4.128459 45 H 2.514255 4.194641 2.729277 9.137432 3.750337 46 H 5.575811 6.859399 2.970289 9.616399 6.573424 47 H 6.619097 7.851086 3.465972 10.531826 7.694372 48 H 6.029979 6.829787 4.171015 11.311894 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483372 17 C 7.214471 4.761986 4.812059 3.914128 4.678565 18 C 6.674035 4.354087 4.270815 3.670322 4.345712 19 C 10.400497 8.933166 8.942115 8.924770 9.257285 20 C 7.397376 5.332074 5.290029 4.937468 5.477219 21 C 8.384908 6.363227 6.525751 6.143769 6.767205 22 C 9.270126 7.443619 7.596297 7.343458 7.881427 23 C 9.271419 7.635723 7.632740 7.538686 7.920487 24 C 8.389185 6.804434 6.612793 6.601531 6.860782 25 C 7.406384 5.607234 5.355513 5.238505 5.550054 26 C 3.204738 2.505950 1.524018 2.531182 3.008094 27 C 3.581216 3.566356 2.536460 3.624467 3.678046 28 C 4.212663 4.696450 3.806789 4.770070 4.688068 29 C 4.522281 5.052050 4.347541 5.121792 5.142008 30 C 4.224753 4.366845 3.843046 4.414747 4.684285 31 C 3.570040 3.090481 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531498 4.813191 5.838041 34 H 4.318453 2.635005 1.931291 2.521941 3.087162 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138207 5.719104 5.870135 4.950114 5.679520 37 H 8.620123 6.508244 6.806800 6.303673 7.044458 38 H 10.108585 8.302744 8.556045 8.275100 8.863074 39 H 8.644011 7.270306 6.963189 7.082455 7.203620 40 H 6.853516 5.127548 4.644046 4.613842 4.771953 41 H 3.884466 3.816379 2.738217 3.875898 3.821546 42 H 5.345789 6.096884 5.430437 6.173879 6.111708 43 H 4.883270 5.043547 4.687996 5.084985 5.401485 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991920 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539452 4.938567 3.764853 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761375 10.327930 6.781749 27 C 4.888407 7.255707 6.591165 10.609834 7.425904 28 C 6.138535 8.540381 7.941088 11.958264 8.807420 29 C 6.574914 8.973691 8.563276 12.979131 9.578880 30 C 5.853507 8.176278 7.947071 12.757360 9.094502 31 C 4.505101 6.810736 6.585068 11.495749 7.753087 32 H 6.788917 8.019774 7.120550 8.983469 7.223177 33 H 5.690462 7.598458 7.197689 11.301033 8.072310 34 H 2.504684 4.260987 3.244876 7.134559 3.842407 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736322 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405573 40 H 3.774803 4.025590 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879729 6.994635 42 H 7.640292 10.040522 9.641592 14.004919 10.652592 43 H 6.486262 8.714656 8.629119 13.629435 9.850481 44 H 3.346442 5.072550 4.942843 9.818245 6.063558 45 H 2.568047 3.920112 3.501862 8.053039 4.426044 46 H 2.756480 4.792955 4.176459 8.557167 5.071396 47 H 2.695911 4.495565 4.397026 9.427609 5.582295 48 H 3.437557 5.712120 5.400466 10.232191 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040637 9.090370 9.055529 7.963840 6.747998 27 C 8.745398 9.665193 9.434395 8.229444 7.135677 28 C 10.127237 11.051311 10.803429 9.580458 8.506772 29 C 10.857422 11.880524 11.761684 10.597290 9.443597 30 C 10.304816 11.424987 11.467211 10.398933 9.160057 31 C 8.941144 10.082199 10.179486 9.159745 7.891881 32 H 8.018114 8.471268 8.183260 7.399718 6.885492 33 H 9.083741 10.056175 10.119588 9.224196 8.159513 34 H 5.164898 6.049794 5.881156 4.765439 3.585585 35 H 6.797229 8.069101 8.395334 7.546510 6.170297 36 H 2.925420 4.245399 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140747 8.776172 7.516136 6.523523 42 H 11.936917 12.950528 12.805815 11.622188 10.488548 43 H 11.010284 12.182480 12.310674 11.291790 10.020975 44 H 7.008318 8.169259 8.490654 7.734527 6.499931 45 H 5.359747 6.452223 6.740475 6.028846 4.845830 46 H 6.428545 7.414053 7.283380 6.127367 4.895884 47 H 6.782581 7.935653 8.076649 7.110035 5.797903 48 H 7.827484 8.928384 8.918394 7.807358 6.525334 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544916 5.476038 6.264513 7.038957 7.092961 33 H 3.034789 3.512280 3.880233 3.869215 3.431274 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063754 36 H 7.287581 8.329534 9.607633 10.007331 9.163345 37 H 8.326100 9.169406 10.532886 11.146668 10.470420 38 H 10.063551 10.683265 12.069434 12.867064 12.364914 39 H 8.202694 8.286508 9.589976 10.701473 10.643129 40 H 5.939798 6.211910 7.563700 8.552715 8.362272 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960302 4.027791 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349249 3.698024 4.806164 5.522569 5.295057 47 H 4.008992 4.733383 5.660671 5.994464 5.439581 48 H 2.668672 3.179045 3.942080 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978151 4.163943 0.000000 34 H 4.435483 4.928644 4.897658 0.000000 35 H 2.794234 7.125438 4.732065 3.525413 0.000000 36 H 7.802126 8.839836 8.525048 5.301011 5.200431 37 H 9.088644 8.481689 9.249760 5.693075 6.803280 38 H 11.008779 9.237500 10.896733 7.073183 8.938339 39 H 9.476062 7.437572 9.508729 5.044922 8.090184 40 H 7.150037 6.496104 7.571652 2.796122 5.628846 41 H 3.371672 5.128919 4.093394 3.183356 4.515383 42 H 3.388311 7.799576 4.631029 6.936517 6.026702 43 H 2.134222 7.888154 3.953950 6.557564 4.531531 44 H 2.794353 5.163903 2.704166 3.625317 2.586074 45 H 4.097226 4.597397 3.802840 2.518763 3.093422 46 H 4.291466 7.307738 6.166824 2.638705 3.062679 47 H 4.444622 8.538647 6.761850 3.911811 2.516202 48 H 3.115901 7.775871 5.644762 3.736525 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750643 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872403 10.181834 7.468407 5.552264 42 H 11.069563 12.229779 13.941310 11.687608 9.578416 43 H 9.649592 11.089915 13.089007 11.590448 9.267722 44 H 5.959307 7.005670 8.971304 8.263995 6.072761 45 H 4.826630 5.466957 7.273205 6.602168 4.538039 46 H 5.805934 6.864301 8.441844 6.355387 4.010021 47 H 5.389047 6.971815 8.869959 7.526405 5.130866 48 H 6.710903 8.106942 9.920523 8.073306 5.681900 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526544 6.486299 6.131787 4.755636 4.373539 47 H 4.898589 6.915769 6.024328 4.920832 4.846717 48 H 3.518230 5.189464 4.628738 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460040039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000045 -0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000028 -0.000003650 -0.000001653 2 9 -0.000001106 -0.000001509 -0.000000379 3 9 0.000001589 0.000003774 0.000001257 4 8 0.000000555 0.000001088 0.000000360 5 7 -0.000002435 0.000000984 0.000001178 6 7 -0.000002607 0.000001641 0.000001689 7 7 -0.000003587 0.000002744 0.000002331 8 7 0.000000687 -0.000001201 -0.000000807 9 7 0.000001116 0.000001282 0.000000159 10 6 -0.000003257 0.000002794 0.000002318 11 6 -0.000002967 0.000001536 0.000001747 12 6 -0.000001712 -0.000000363 0.000000390 13 6 0.000000006 0.000000084 0.000000028 14 6 0.000000798 -0.000001302 -0.000000927 15 6 0.000002413 -0.000001008 -0.000001257 16 6 0.000000565 -0.000001956 -0.000000978 17 6 -0.000000016 -0.000003307 -0.000001570 18 6 0.000000362 -0.000001915 -0.000001154 19 6 0.000001201 0.000000655 0.000000136 20 6 0.000000573 -0.000001264 -0.000000720 21 6 -0.000000037 -0.000001995 -0.000000833 22 6 0.000000054 -0.000001298 -0.000000696 23 6 0.000000818 0.000000080 -0.000000257 24 6 0.000001504 0.000000770 -0.000000119 25 6 0.000001367 0.000000135 -0.000000457 26 6 0.000000199 0.000000560 0.000000171 27 6 0.000000741 0.000001989 0.000000705 28 6 0.000000929 0.000002436 0.000000939 29 6 0.000000420 0.000001649 0.000000615 30 6 -0.000000310 0.000000306 0.000000227 31 6 -0.000000278 -0.000000295 0.000000057 32 1 -0.000003463 0.000003594 0.000002820 33 1 -0.000003010 0.000001102 0.000001517 34 1 0.000000623 0.000000753 0.000000092 35 1 0.000000214 -0.000002114 -0.000001057 36 1 -0.000000137 -0.000004183 -0.000001960 37 1 -0.000000643 -0.000003023 -0.000001223 38 1 -0.000000349 -0.000001874 -0.000000764 39 1 0.000002110 0.000001818 0.000000187 40 1 0.000001796 0.000000664 -0.000000268 41 1 0.000001217 0.000002644 0.000000832 42 1 0.000000510 0.000002090 0.000000809 43 1 -0.000000737 -0.000000383 0.000000035 44 1 -0.000002248 -0.000001089 0.000000228 45 1 -0.000001841 -0.000000712 0.000000221 46 1 0.000002886 -0.000000152 -0.000001007 47 1 0.000002922 -0.000001938 -0.000001849 48 1 0.000002594 -0.000000640 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004183 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000042 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 105 108 110 112 196 DE= -6.82D-12 DEPred=-9.43D-12 R= 7.24D-01 Trust test= 7.24D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00177 0.00214 0.00409 0.00445 0.00471 Eigenvalues --- 0.00713 0.00950 0.01012 0.01461 0.01596 Eigenvalues --- 0.01714 0.01829 0.01895 0.02040 0.02107 Eigenvalues --- 0.02150 0.02154 0.02183 0.02191 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02239 0.02256 Eigenvalues --- 0.02270 0.02285 0.02301 0.02385 0.02438 Eigenvalues --- 0.02516 0.02848 0.03556 0.04517 0.04648 Eigenvalues --- 0.04877 0.05163 0.05296 0.05485 0.05569 Eigenvalues --- 0.05681 0.05854 0.06655 0.06900 0.07340 Eigenvalues --- 0.08169 0.08507 0.08827 0.09595 0.12361 Eigenvalues --- 0.15040 0.15403 0.15669 0.15768 0.15908 Eigenvalues --- 0.15942 0.15968 0.15997 0.15998 0.16006 Eigenvalues --- 0.16016 0.16027 0.16179 0.17111 0.17805 Eigenvalues --- 0.18777 0.19915 0.20815 0.22009 0.22125 Eigenvalues --- 0.22779 0.22858 0.23123 0.23963 0.24174 Eigenvalues --- 0.24465 0.24570 0.24714 0.24906 0.25020 Eigenvalues --- 0.25274 0.25750 0.25979 0.26807 0.28304 Eigenvalues --- 0.28869 0.29555 0.29986 0.30531 0.32334 Eigenvalues --- 0.33026 0.33802 0.34213 0.34495 0.34592 Eigenvalues --- 0.34657 0.34843 0.35077 0.35237 0.35438 Eigenvalues --- 0.35494 0.35509 0.35564 0.35577 0.35679 Eigenvalues --- 0.35766 0.35952 0.36219 0.36596 0.36867 Eigenvalues --- 0.39037 0.39557 0.41585 0.42564 0.43148 Eigenvalues --- 0.43484 0.44416 0.45595 0.45849 0.46255 Eigenvalues --- 0.46751 0.47068 0.47281 0.47756 0.48065 Eigenvalues --- 0.48880 0.49274 0.50535 0.51923 0.53364 Eigenvalues --- 0.53645 0.54144 0.55827 0.60069 0.63759 Eigenvalues --- 0.65512 0.68716 1.29461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.02629416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76661103D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.757145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941720 6.658615 2 9 0 -2.021698 10.798216 2.891771 3 9 0 2.340159 9.548735 -0.065742 4 8 0 1.107781 8.410821 4.429567 5 7 0 1.137120 11.162270 5.060779 6 7 0 2.176239 10.890446 5.875296 7 7 0 2.718754 12.534291 4.423054 8 7 0 -0.480994 7.355518 6.489427 9 7 0 3.709318 4.232275 12.047996 10 6 0 3.097570 11.737441 5.457420 11 6 0 1.479986 12.138119 4.199616 12 6 0 -0.086319 10.389879 5.134530 13 6 0 -0.045580 9.171316 4.177170 14 6 0 -1.328651 8.303240 4.362010 15 6 0 -1.298319 7.074213 3.443612 16 6 0 -1.460452 7.856844 5.794854 17 6 0 -2.194781 7.253702 8.031981 18 6 0 -0.875197 7.013589 7.768246 19 6 0 2.936686 4.705229 11.327118 20 6 0 0.108126 6.427776 8.697548 21 6 0 -0.141878 6.379932 10.075015 22 6 0 0.780125 5.813261 10.940726 23 6 0 1.975527 5.291950 10.432127 24 6 0 2.241584 5.342729 9.059768 25 6 0 1.310170 5.908472 8.201744 26 6 0 0.055296 9.666597 2.739410 27 6 0 1.169649 9.361763 1.958932 28 6 0 1.256986 9.855245 0.666158 29 6 0 0.273914 10.652360 0.102179 30 6 0 -0.842611 10.962879 0.872014 31 6 0 -0.929582 10.468169 2.162350 32 1 0 4.074016 11.786726 5.917633 33 1 0 0.802441 12.521185 3.448670 34 1 0 0.991275 7.991019 5.300430 35 1 0 -2.195758 8.921226 4.114658 36 1 0 -2.751473 7.047900 8.934025 37 1 0 -1.055146 6.803863 10.478669 38 1 0 0.585949 5.779258 12.006696 39 1 0 3.170554 4.938174 8.674144 40 1 0 1.505575 5.945782 7.136348 41 1 0 1.963376 8.748346 2.365258 42 1 0 0.385677 11.017497 -0.911570 43 1 0 -1.644746 11.582259 0.488358 44 1 0 -0.932474 11.037372 4.898116 45 1 0 -0.174727 10.048395 6.167503 46 1 0 -0.407987 6.477763 3.652745 47 1 0 -2.184015 6.456663 3.607645 48 1 0 -1.277963 7.380584 2.395344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820215 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664637 4.225886 4.798063 0.000000 5 N 5.452968 3.849060 5.507450 2.823076 0.000000 6 N 5.976530 5.150981 6.092863 3.062723 1.347996 7 N 7.640038 5.275478 5.404273 4.426995 2.188767 8 N 2.555761 5.212395 7.465878 2.807293 4.376150 9 N 9.344698 12.640909 13.299698 9.070209 10.171639 10 C 7.251151 5.802724 5.989108 4.010254 2.081228 11 C 6.587513 3.970843 5.063406 3.752888 1.345897 12 C 4.073182 2.990384 5.799840 2.416510 1.448734 13 C 4.022438 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883572 2.439742 3.839577 15 C 3.722836 3.833537 5.628263 2.923687 5.025813 16 C 1.735085 4.170678 7.187052 2.960865 4.267562 17 C 1.717396 6.246223 9.560647 5.022273 5.933508 18 C 2.539891 6.278366 8.839505 4.126891 5.347088 19 C 8.189899 11.526714 12.394056 8.040678 9.175991 20 C 3.985000 7.572578 9.566483 4.811178 6.058081 21 C 4.697756 8.640252 10.910397 6.128396 7.046216 22 C 6.072623 9.873483 11.727310 7.017824 7.956954 23 C 6.756356 10.156463 11.333950 6.819902 8.000935 24 C 6.293371 9.272653 10.048638 5.668990 7.146944 25 C 4.977362 7.950267 9.091958 4.531228 6.123561 26 C 5.238763 2.370164 3.619858 2.354003 2.965827 27 C 6.417257 3.621917 2.346136 2.648048 3.586689 28 C 7.574842 4.073366 1.342717 4.033841 4.586434 29 C 7.798150 3.615651 2.348522 4.944302 5.058937 30 C 6.863498 2.344520 3.606829 4.793038 4.637331 31 C 5.543786 1.354143 4.062137 3.677473 3.626834 32 H 8.052997 6.876825 6.619338 4.733880 3.122419 33 H 6.741865 3.354775 4.852950 4.236801 2.134843 34 H 4.181182 4.770744 5.748196 0.973760 3.183635 35 H 2.831889 2.246962 6.200327 3.357537 4.126196 36 H 2.453791 7.148865 10.638360 6.086176 6.859390 37 H 4.418925 8.628447 11.412581 6.622099 7.290766 38 H 6.772906 10.727144 12.768318 8.038053 8.804906 39 H 7.120563 9.733212 9.916271 5.859244 7.478678 40 H 4.917206 7.348756 8.096166 3.682570 5.626322 41 H 6.584176 4.512205 2.586957 2.259942 3.711544 42 H 8.830675 4.506544 2.587024 5.986982 6.021177 43 H 7.284437 2.556014 4.507962 5.759128 5.368631 44 H 4.099377 2.295436 6.129116 3.358713 2.079731 45 H 3.528876 3.834574 6.740004 2.710516 2.046093 46 H 4.207827 4.674340 5.550704 2.576377 5.129767 47 H 3.481438 4.403169 6.597183 3.915382 5.940056 48 H 4.618359 3.532674 4.883505 3.300186 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464724 6.428684 0.000000 9 N 9.207812 11.315672 7.629617 0.000000 10 C 1.319421 1.359553 5.750861 10.006870 0.000000 11 C 2.202126 1.319630 5.653490 11.360870 2.087867 12 C 2.432790 3.601824 3.346470 10.005946 3.472367 13 C 3.282608 4.360229 2.972077 10.022140 4.254812 14 C 4.611715 5.855511 2.478427 10.051282 5.708335 15 C 5.705197 6.848988 3.166092 10.353186 6.717511 16 C 4.736531 6.420756 1.301190 8.886270 5.995703 17 C 6.081366 8.065470 2.308009 7.753437 7.398734 18 C 5.284367 7.388162 1.381191 6.860739 6.590718 19 C 8.279948 10.440680 6.489054 1.157718 9.161399 20 C 5.670769 7.897860 2.466489 5.386494 6.901286 21 C 6.584531 8.831988 3.731382 4.830817 7.779403 22 C 7.306539 9.560887 4.876786 3.507953 8.398399 23 C 7.221367 9.439960 5.083079 2.596146 8.218944 24 C 6.397053 8.570027 4.250930 3.509539 7.389314 25 C 5.566192 7.756551 2.869537 4.833136 6.686030 26 C 3.978691 4.260556 4.437490 11.381279 4.575085 27 C 4.322962 4.305411 5.222550 11.599602 4.647595 28 C 5.389971 4.840282 6.571124 12.929732 5.466864 29 C 6.083125 5.309320 7.227447 13.990069 6.150532 30 C 5.843931 5.269017 6.685742 13.817512 6.095155 31 C 4.859054 4.763402 5.349151 12.575045 5.355977 32 H 2.099207 2.151594 6.380491 9.735712 1.080589 33 H 3.230348 2.149850 6.130051 12.292452 3.149119 34 H 3.184538 4.939159 1.996285 8.188136 4.300791 35 H 5.108036 6.107518 3.321353 10.945046 6.144379 36 H 6.957250 8.965084 3.350487 7.704958 8.263769 37 H 6.952197 9.151535 4.067926 5.637018 8.173015 38 H 8.139246 10.377425 5.836370 3.485727 9.203325 39 H 6.652199 8.716472 4.893909 3.488759 7.522145 40 H 5.146819 7.227878 2.520381 5.649502 6.236711 41 H 4.117556 4.374757 4.992362 10.825831 4.447757 42 H 7.020243 6.016821 8.302769 15.001206 6.959649 43 H 6.640605 5.952171 7.431856 14.707600 6.870605 44 H 3.261988 3.974659 4.036354 10.907628 4.128459 45 H 2.514254 4.194640 2.729290 9.137465 3.750336 46 H 5.575816 6.859403 2.970278 9.616374 6.573430 47 H 6.619100 7.851089 3.465961 10.531800 7.694376 48 H 6.029984 6.829791 4.171007 11.311875 6.892300 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550191 0.000000 14 C 4.756165 2.548379 1.560126 0.000000 15 C 5.825261 3.914306 2.550550 1.534563 0.000000 16 C 5.433256 2.956439 2.519246 1.506547 2.483372 17 C 7.214463 4.761979 4.812056 3.914128 4.678567 18 C 6.674040 4.354092 4.270817 3.670322 4.345707 19 C 10.400534 8.933193 8.942125 8.924769 9.257268 20 C 7.397392 5.332088 5.290034 4.937467 5.477208 21 C 8.384956 6.363266 6.525771 6.143775 6.767192 22 C 9.270178 7.443660 7.596316 7.343462 7.881411 23 C 9.271450 7.635746 7.632748 7.538686 7.920471 24 C 8.389185 6.804435 6.612787 6.601525 6.860769 25 C 7.406373 5.607227 5.355503 5.238497 5.550043 26 C 3.204741 2.505951 1.524018 2.531182 3.008094 27 C 3.581219 3.566357 2.536460 3.624467 3.678047 28 C 4.212668 4.696451 3.806789 4.770070 4.688067 29 C 4.522287 5.052052 4.347542 5.121791 5.142007 30 C 4.224758 4.366846 3.843046 4.414746 4.684283 31 C 3.570043 3.090482 2.553974 3.112021 3.646442 32 H 3.131142 4.457894 5.180796 6.613883 7.562443 33 H 1.081539 2.859105 3.531497 4.813190 5.838041 34 H 4.318456 2.635007 1.931290 2.521938 3.087158 35 H 4.885357 2.765287 2.165576 1.093144 2.160361 36 H 8.138194 5.719093 5.870130 4.950113 5.679523 37 H 8.620190 6.508299 6.806831 6.303685 7.044447 38 H 10.108655 8.302797 8.556072 8.275107 8.863056 39 H 8.643994 7.270294 6.963174 7.082444 7.203607 40 H 6.853473 5.127514 4.644017 4.613827 4.771947 41 H 3.884468 3.816379 2.738217 3.875898 3.821548 42 H 5.345796 6.096886 5.430437 6.173878 6.111706 43 H 4.883274 5.043548 4.687996 5.084984 5.401483 44 H 2.742173 1.091383 2.188266 2.814221 4.237459 45 H 3.313246 1.091540 2.178846 2.763496 4.186621 46 H 5.991922 4.195689 2.767957 2.164035 1.091870 47 H 6.786330 4.711888 3.502371 2.170383 1.092123 48 H 5.787557 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595594 2.535451 1.474348 4.228778 0.000000 21 C 4.715897 3.025206 2.502091 3.721552 1.400788 22 C 5.972973 4.402923 3.774322 2.455156 2.420963 23 C 6.315768 5.196214 4.264614 1.438428 2.790350 24 C 5.539449 4.938572 3.764853 2.455697 2.420779 25 C 4.155191 3.758077 2.486973 3.723078 1.400146 26 C 3.861144 6.236683 5.761376 10.327938 6.781752 27 C 4.888406 7.255704 6.591164 10.609836 7.425904 28 C 6.138534 8.540379 7.941087 11.958266 8.807420 29 C 6.574913 8.973689 8.563276 12.979136 9.578881 30 C 5.853506 8.176276 7.947073 12.757368 9.094506 31 C 4.505100 6.810734 6.585070 11.495759 7.753091 32 H 6.788916 8.019763 7.120555 8.983520 7.223196 33 H 5.690460 7.598451 7.197695 11.301067 8.072325 34 H 2.504680 4.260982 3.244873 7.134564 3.842407 35 H 2.120529 4.257471 4.328010 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600769 2.935606 37 H 4.817796 2.736312 2.724474 4.588993 2.160332 38 H 6.862295 5.069990 4.650051 2.672326 3.405782 39 H 6.185075 5.878849 4.636389 2.673430 3.405574 40 H 3.774795 4.025599 2.684694 4.598869 2.150006 41 H 4.927423 7.185818 6.345010 9.879729 6.994633 42 H 7.640291 10.040520 9.641592 14.004923 10.652593 43 H 6.486261 8.714654 8.629120 13.629445 9.850485 44 H 3.346440 5.072543 4.942849 9.818273 6.063572 45 H 2.568044 3.920103 3.501869 8.053070 4.426061 46 H 2.756480 4.792956 4.176452 8.557144 5.071381 47 H 2.695911 4.495569 4.397019 9.427585 5.582281 48 H 3.437557 5.712122 5.400462 10.232173 6.522795 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040656 9.090388 9.055535 7.963831 6.747985 27 C 8.745412 9.665207 9.434397 8.229431 7.135662 28 C 10.127251 11.051325 10.803431 9.580444 8.506756 29 C 10.857440 11.880540 11.761688 10.597278 9.443583 30 C 10.304837 11.425007 11.467218 10.398925 9.160045 31 C 8.941165 10.082220 10.179495 9.159738 7.891870 32 H 8.018168 8.471331 8.183301 7.399723 6.885483 33 H 9.083787 10.056224 10.119617 9.224195 8.159502 34 H 5.164911 6.049806 5.881160 4.765431 3.585571 35 H 6.797239 8.069110 8.395337 7.546506 6.170291 36 H 2.925410 4.245394 5.260438 5.277692 4.281528 37 H 1.084764 2.136120 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335576 9.140758 8.776172 7.516121 6.523506 42 H 11.936934 12.950544 12.805818 11.622175 10.488533 43 H 11.010305 12.182501 12.310683 11.291782 10.020964 44 H 7.008358 8.169300 8.490678 7.734529 6.499925 45 H 5.359791 6.452268 6.740503 6.028851 4.845825 46 H 6.428526 7.414030 7.283359 6.127350 4.895870 47 H 6.782558 7.935627 8.076627 7.110022 5.797895 48 H 7.827474 8.928370 8.918378 7.807343 6.525322 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544922 5.476049 6.264525 7.038968 7.092969 33 H 3.034789 3.512280 3.880235 3.869218 3.431277 34 H 3.200381 3.616125 5.002241 5.883805 5.639676 35 H 2.741191 4.020845 4.968500 5.019571 4.063753 36 H 7.287577 8.329531 9.607630 10.007328 9.163342 37 H 8.326130 9.169432 10.532913 11.146698 10.470453 38 H 10.063577 10.683286 12.069456 12.867090 12.364944 39 H 8.202675 8.286485 9.589951 10.701450 10.643110 40 H 5.939768 6.211877 7.563668 8.552685 8.362244 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909240 4.960305 4.027794 45 H 3.456949 4.471116 5.687873 6.111809 5.415214 46 H 3.349249 3.698025 4.806164 5.522569 5.295056 47 H 4.008993 4.733384 5.660671 5.994462 5.439579 48 H 2.668673 3.179045 3.942080 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393492 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928653 4.897660 0.000000 35 H 2.794233 7.125439 4.732065 3.525411 0.000000 36 H 7.802122 8.839819 8.525038 5.301005 5.200430 37 H 9.088677 8.481761 9.249826 5.693096 6.803297 38 H 11.008808 9.237584 10.896800 7.073201 8.938351 39 H 9.476045 7.437557 9.508711 5.044905 8.090175 40 H 7.150010 6.496059 7.571611 2.796086 5.628832 41 H 3.371672 5.128930 4.093393 3.183356 4.515383 42 H 3.388312 7.799588 4.631032 6.936517 6.026702 43 H 2.134222 7.888161 3.953954 6.557564 4.531530 44 H 2.794355 5.163902 2.704168 3.625318 2.586071 45 H 4.097227 4.597395 3.802841 2.518764 3.093420 46 H 4.291466 7.307746 6.166825 2.638701 3.062679 47 H 4.444621 8.538651 6.761850 3.911807 2.516202 48 H 3.115900 7.775878 5.644763 3.736522 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307163 0.000000 38 H 4.710536 2.465335 0.000000 39 H 6.291971 4.959199 4.300408 0.000000 40 H 4.750659 4.297057 4.959206 2.480372 0.000000 41 H 8.262567 8.872425 10.181852 7.468382 5.552229 42 H 11.069560 12.229809 13.941336 11.687584 9.578386 43 H 9.649588 11.089950 13.089038 11.590430 9.267695 44 H 5.959295 7.005727 8.971358 8.263985 6.072731 45 H 4.826618 5.467017 7.273262 6.602160 4.538008 46 H 5.805937 6.864284 8.441819 6.355371 4.010014 47 H 5.389053 6.971790 8.869929 7.526396 5.130869 48 H 6.710907 8.106935 9.920509 8.073289 5.681889 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957380 4.500023 0.000000 45 H 4.551777 7.167042 6.063529 1.778651 0.000000 46 H 3.526546 6.486298 6.131785 4.755636 4.373537 47 H 4.898591 6.915767 6.024325 4.920830 4.846715 48 H 3.518232 5.189462 4.628736 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455272123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000058 0.000003 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2066 1015. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000042 -0.000003622 -0.000001858 2 9 -0.000000998 -0.000001583 -0.000000420 3 9 0.000001583 0.000003766 0.000001293 4 8 0.000000693 0.000001254 0.000000101 5 7 -0.000002269 0.000000942 0.000001244 6 7 -0.000002623 0.000001744 0.000001609 7 7 -0.000003497 0.000002765 0.000002401 8 7 0.000000541 -0.000001144 -0.000000552 9 7 0.000001237 0.000001288 0.000000282 10 6 -0.000003292 0.000002620 0.000002342 11 6 -0.000003047 0.000001542 0.000001669 12 6 -0.000001718 -0.000000186 0.000000440 13 6 -0.000000010 -0.000000068 -0.000000054 14 6 0.000000529 -0.000001389 -0.000000801 15 6 0.000002442 -0.000000917 -0.000001214 16 6 0.000000470 -0.000001883 -0.000001195 17 6 0.000000182 -0.000003521 -0.000001689 18 6 0.000000567 -0.000001939 -0.000000896 19 6 0.000001110 0.000000644 0.000000046 20 6 0.000000557 -0.000001280 -0.000000793 21 6 -0.000000049 -0.000001855 -0.000001063 22 6 0.000000082 -0.000001287 -0.000000563 23 6 0.000000856 0.000000108 -0.000000372 24 6 0.000001532 0.000000736 -0.000000234 25 6 0.000001178 0.000000070 -0.000000298 26 6 0.000000048 0.000000631 0.000000412 27 6 0.000000898 0.000001928 0.000000615 28 6 0.000000971 0.000002480 0.000000769 29 6 0.000000368 0.000001647 0.000000699 30 6 -0.000000259 0.000000288 0.000000246 31 6 -0.000000524 -0.000000064 -0.000000002 32 1 -0.000003485 0.000003593 0.000002791 33 1 -0.000003111 0.000001112 0.000001490 34 1 0.000000632 0.000000587 0.000000277 35 1 0.000000245 -0.000002116 -0.000001079 36 1 -0.000000193 -0.000004228 -0.000001888 37 1 -0.000000648 -0.000002978 -0.000001191 38 1 -0.000000335 -0.000001816 -0.000000710 39 1 0.000002049 0.000001798 0.000000202 40 1 0.000001794 0.000000614 -0.000000263 41 1 0.000001278 0.000002566 0.000000854 42 1 0.000000510 0.000002086 0.000000831 43 1 -0.000000668 -0.000000409 0.000000050 44 1 -0.000002269 -0.000001066 0.000000197 45 1 -0.000001844 -0.000000746 0.000000257 46 1 0.000002913 -0.000000190 -0.000000996 47 1 0.000002957 -0.000001911 -0.000001849 48 1 0.000002576 -0.000000610 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004228 RMS 0.000001582 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 0.000000060 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 105 108 110 112 197 DE= 3.41D-11 DEPred=-1.76D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00187 0.00224 0.00408 0.00435 0.00462 Eigenvalues --- 0.00728 0.00954 0.01013 0.01463 0.01617 Eigenvalues --- 0.01708 0.01829 0.01898 0.02041 0.02107 Eigenvalues --- 0.02150 0.02155 0.02183 0.02190 0.02205 Eigenvalues --- 0.02210 0.02219 0.02233 0.02239 0.02257 Eigenvalues --- 0.02270 0.02289 0.02300 0.02384 0.02455 Eigenvalues --- 0.02517 0.02856 0.03557 0.04521 0.04673 Eigenvalues --- 0.04876 0.05180 0.05290 0.05496 0.05569 Eigenvalues --- 0.05680 0.05859 0.06668 0.06908 0.07343 Eigenvalues --- 0.08155 0.08553 0.08904 0.09598 0.12390 Eigenvalues --- 0.15001 0.15439 0.15679 0.15774 0.15909 Eigenvalues --- 0.15949 0.15969 0.15997 0.15998 0.16006 Eigenvalues --- 0.16015 0.16027 0.16183 0.17099 0.17913 Eigenvalues --- 0.18779 0.19962 0.20831 0.22009 0.22144 Eigenvalues --- 0.22806 0.22875 0.23125 0.24027 0.24246 Eigenvalues --- 0.24484 0.24553 0.24709 0.24907 0.25003 Eigenvalues --- 0.25290 0.25768 0.25983 0.26799 0.28360 Eigenvalues --- 0.28881 0.29697 0.29985 0.30531 0.32330 Eigenvalues --- 0.33227 0.34096 0.34224 0.34520 0.34602 Eigenvalues --- 0.34665 0.34906 0.35114 0.35255 0.35446 Eigenvalues --- 0.35501 0.35509 0.35563 0.35577 0.35676 Eigenvalues --- 0.35782 0.35954 0.36331 0.36683 0.36867 Eigenvalues --- 0.39334 0.39776 0.41905 0.42583 0.43157 Eigenvalues --- 0.43450 0.44406 0.45594 0.45851 0.46255 Eigenvalues --- 0.46776 0.47110 0.47285 0.47823 0.48089 Eigenvalues --- 0.48931 0.49300 0.50628 0.51920 0.53386 Eigenvalues --- 0.53886 0.54207 0.55851 0.60082 0.63890 Eigenvalues --- 0.65475 0.69137 1.29479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.10935228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87190134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 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R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 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0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.188753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962873 7.941674 6.658594 2 9 0 -2.021697 10.798223 2.891783 3 9 0 2.340155 9.548755 -0.065742 4 8 0 1.107779 8.410809 4.429558 5 7 0 1.137125 11.162252 5.060788 6 7 0 2.176247 10.890415 5.875297 7 7 0 2.718760 12.534274 4.423070 8 7 0 -0.480996 7.355511 6.489420 9 7 0 3.709332 4.232337 12.048015 10 6 0 3.097579 11.737410 5.457424 11 6 0 1.479990 12.138109 4.199634 12 6 0 -0.086317 10.389865 5.134537 13 6 0 -0.045582 9.171309 4.177168 14 6 0 -1.328655 8.303234 4.362003 15 6 0 -1.298323 7.074213 3.443595 16 6 0 -1.460456 7.856826 5.794843 17 6 0 -2.194792 7.253660 8.031962 18 6 0 -0.875202 7.013571 7.768235 19 6 0 2.936696 4.705276 11.327130 20 6 0 0.108123 6.427772 8.697542 21 6 0 -0.141865 6.379975 10.075014 22 6 0 0.780143 5.813320 10.940731 23 6 0 1.975532 5.291979 10.432133 24 6 0 2.241572 5.342711 9.059768 25 6 0 1.310155 5.908438 8.201739 26 6 0 0.055294 9.666601 2.739412 27 6 0 1.169646 9.361769 1.958930 28 6 0 1.256983 9.855262 0.666160 29 6 0 0.273913 10.652385 0.102189 30 6 0 -0.842610 10.962901 0.872028 31 6 0 -0.929582 10.468180 2.162359 32 1 0 4.074028 11.786686 5.917632 33 1 0 0.802441 12.521186 3.448697 34 1 0 0.991274 7.991005 5.300420 35 1 0 -2.195761 8.921222 4.114654 36 1 0 -2.751486 7.047843 8.934001 37 1 0 -1.055122 6.803933 10.478665 38 1 0 0.585981 5.779353 12.006704 39 1 0 3.170533 4.938132 8.674146 40 1 0 1.505546 5.945713 7.136340 41 1 0 1.963371 8.748346 2.365251 42 1 0 0.385677 11.017531 -0.911557 43 1 0 -1.644743 11.582287 0.488377 44 1 0 -0.932470 11.037362 4.898128 45 1 0 -0.174725 10.048374 6.167507 46 1 0 -0.407991 6.477761 3.652723 47 1 0 -2.184020 6.456663 3.607623 48 1 0 -1.277967 7.380593 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452989 3.849059 5.507447 2.823075 0.000000 6 N 5.976552 5.150979 6.092853 3.062716 1.347996 7 N 7.640059 5.275476 5.404267 4.426993 2.188767 8 N 2.555762 5.212390 7.465880 2.807292 4.376138 9 N 9.344696 12.640891 13.299701 9.070203 10.171593 10 C 7.251173 5.802721 5.989096 4.010248 2.081228 11 C 6.587532 3.970841 5.063406 3.752889 1.345897 12 C 4.073201 2.990384 5.799840 2.416510 1.448734 13 C 4.022445 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439742 3.839578 15 C 3.722826 3.833538 5.628262 2.923686 5.025812 16 C 1.735085 4.170679 7.187053 2.960866 4.267564 17 C 1.717396 6.246225 9.560650 5.022278 5.933518 18 C 2.539891 6.278361 8.839506 4.126893 5.347081 19 C 8.189897 11.526697 12.394059 8.040672 9.175949 20 C 3.985000 7.572570 9.566486 4.811178 6.058063 21 C 4.697756 8.640225 10.910386 6.128382 7.046166 22 C 6.072623 9.873456 11.727300 7.017811 7.956899 23 C 6.756354 10.156448 11.333952 6.819897 8.000899 24 C 6.293369 9.272654 10.048655 5.669000 7.146937 25 C 4.977359 7.950274 9.091977 4.531243 6.123567 26 C 5.238768 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648048 3.586687 28 C 7.574844 4.073367 1.342717 4.033841 4.586431 29 C 7.798153 3.615651 2.348522 4.944302 5.058933 30 C 6.863503 2.344520 3.606829 4.793038 4.637327 31 C 5.543792 1.354142 4.062138 3.677473 3.626831 32 H 8.053019 6.876823 6.619322 4.733872 3.122419 33 H 6.741881 3.354774 4.852958 4.236806 2.134843 34 H 4.181190 4.770744 5.748196 0.973760 3.183631 35 H 2.831891 2.246963 6.200326 3.357538 4.126198 36 H 2.453792 7.148870 10.638362 6.086182 6.859405 37 H 4.418926 8.628406 11.412558 6.622075 7.290698 38 H 6.772907 10.727107 12.768300 8.038033 8.804834 39 H 7.120560 9.733223 9.916300 5.859263 7.478688 40 H 4.917201 7.348779 8.096201 3.682605 5.626360 41 H 6.584178 4.512205 2.586957 2.259941 3.711543 42 H 8.830678 4.506544 2.587024 5.986981 6.021173 43 H 7.284443 2.556015 4.507962 5.759128 5.368628 44 H 4.099398 2.295435 6.129114 3.358713 2.079730 45 H 3.528898 3.834573 6.740003 2.710517 2.046094 46 H 4.207817 4.674341 5.550702 2.576375 5.129765 47 H 3.481421 4.403172 6.597182 3.915380 5.940056 48 H 4.618349 3.532676 4.883504 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464710 6.428672 0.000000 9 N 9.207757 11.315616 7.629617 0.000000 10 C 1.319421 1.359553 5.750848 10.006810 0.000000 11 C 2.202126 1.319630 5.653479 11.360822 2.087868 12 C 2.432790 3.601824 3.346458 10.005912 3.472367 13 C 3.282604 4.360228 2.972072 10.022128 4.254809 14 C 4.611713 5.855510 2.478428 10.051283 5.708333 15 C 5.705191 6.848985 3.166101 10.353208 6.717505 16 C 4.736533 6.420758 1.301190 8.886270 5.995704 17 C 6.081379 8.065481 2.308009 7.753435 7.398747 18 C 5.284361 7.388156 1.381191 6.860738 6.590713 19 C 8.279899 10.440630 6.489054 1.157718 9.161345 20 C 5.670748 7.897842 2.466489 5.386493 6.901266 21 C 6.584477 8.831933 3.731376 4.830817 7.779348 22 C 7.306479 9.560825 4.876782 3.507953 8.398334 23 C 7.221325 9.439919 5.083079 2.596146 8.218899 24 C 6.397042 8.570021 4.250934 3.509539 7.389304 25 C 5.566197 7.756559 2.869544 4.833136 6.686035 26 C 3.978685 4.260552 4.437488 11.381269 4.575078 27 C 4.322954 4.305406 5.222550 11.599599 4.647586 28 C 5.389962 4.840275 6.571124 12.929729 5.466853 29 C 6.083116 5.309312 7.227446 13.990063 6.150521 30 C 5.843924 5.269010 6.685740 13.817501 6.095147 31 C 4.859049 4.763398 5.349148 12.575032 5.355971 32 H 2.099207 2.151594 6.380478 9.735644 1.080589 33 H 3.230347 2.149850 6.130041 12.292408 3.149119 34 H 3.184529 4.939154 1.996285 8.188129 4.300782 35 H 5.108036 6.107518 3.321352 10.945043 6.144379 36 H 6.957268 8.965100 3.350487 7.704955 8.263788 37 H 6.952127 9.151460 4.067915 5.637019 8.172942 38 H 8.139168 10.377341 5.836364 3.485727 9.203241 39 H 6.652205 8.716485 4.893917 3.488759 7.522154 40 H 5.146858 7.227922 2.520395 5.649502 6.236753 41 H 4.117547 4.374755 4.992363 10.825831 4.447749 42 H 7.020234 6.016812 8.302769 15.001201 6.959638 43 H 6.640599 5.952164 7.431854 14.707586 6.870598 44 H 3.261989 3.974658 4.036343 10.907592 4.128459 45 H 2.514257 4.194641 2.729275 9.137426 3.750338 46 H 5.575808 6.859399 2.970290 9.616403 6.573422 47 H 6.619096 7.851087 3.465973 10.531830 7.694371 48 H 6.029977 6.829787 4.171015 11.311897 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548381 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214471 4.761987 4.812060 3.914128 4.678565 18 C 6.674034 4.354086 4.270815 3.670322 4.345713 19 C 10.400491 8.933161 8.942113 8.924770 9.257288 20 C 7.397374 5.332072 5.290028 4.937468 5.477220 21 C 8.384904 6.363224 6.525749 6.143769 6.767206 22 C 9.270121 7.443615 7.596295 7.343457 7.881429 23 C 9.271414 7.635718 7.632738 7.538686 7.920489 24 C 8.389181 6.804431 6.612792 6.601532 6.860785 25 C 7.406382 5.607232 5.355513 5.238505 5.550056 26 C 3.204740 2.505950 1.524018 2.531182 3.008094 27 C 3.581219 3.566357 2.536460 3.624467 3.678045 28 C 4.212667 4.696450 3.806789 4.770070 4.688067 29 C 4.522284 5.052050 4.347542 5.121792 5.142007 30 C 4.224754 4.366845 3.843047 4.414747 4.684285 31 C 3.570040 3.090481 2.553975 3.112023 3.646443 32 H 3.131142 4.457894 5.180792 6.613880 7.562435 33 H 1.081539 2.859105 3.531500 4.813193 5.838044 34 H 4.318454 2.635005 1.931290 2.521941 3.087161 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138208 5.719105 5.870135 4.950114 5.679519 37 H 8.620119 6.508240 6.806798 6.303672 7.044459 38 H 10.108579 8.302740 8.556043 8.275099 8.863075 39 H 8.644007 7.270302 6.963188 7.082456 7.203623 40 H 6.853515 5.127546 4.644046 4.613843 4.771956 41 H 3.884471 3.816379 2.738217 3.875897 3.821544 42 H 5.345792 6.096884 5.430437 6.173878 6.111707 43 H 4.883270 5.043547 4.687996 5.084985 5.401486 44 H 2.742170 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991922 4.195689 2.767956 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774321 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761375 10.327929 6.781748 27 C 4.888407 7.255707 6.591165 10.609834 7.425905 28 C 6.138535 8.540382 7.941088 11.958264 8.807421 29 C 6.574914 8.973691 8.563276 12.979131 9.578880 30 C 5.853507 8.176278 7.947071 12.757358 9.094502 31 C 4.505101 6.810737 6.585068 11.495747 7.753086 32 H 6.788917 8.019777 7.120550 8.983460 7.223175 33 H 5.690462 7.598458 7.197688 11.301027 8.072308 34 H 2.504684 4.260988 3.244876 7.134558 3.842407 35 H 2.120529 4.257472 4.328009 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817786 2.736322 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405574 40 H 3.774803 4.025589 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879730 6.994635 42 H 7.640292 10.040522 9.641592 14.004918 10.652592 43 H 6.486262 8.714656 8.629118 13.629433 9.850480 44 H 3.346442 5.072551 4.942842 9.818240 6.063555 45 H 2.568047 3.920113 3.501860 8.053034 4.426041 46 H 2.756480 4.792955 4.176460 8.557171 5.071398 47 H 2.695911 4.495564 4.397027 9.427613 5.582296 48 H 3.437557 5.712120 5.400467 10.232194 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040636 9.090369 9.055528 7.963839 6.747998 27 C 8.745397 9.665193 9.434395 8.229445 7.135678 28 C 10.127237 11.051311 10.803430 9.580459 8.506773 29 C 10.857421 11.880523 11.761684 10.597290 9.443598 30 C 10.304815 11.424986 11.467209 10.398933 9.160058 31 C 8.941142 10.082197 10.179485 9.159744 7.891880 32 H 8.018111 8.471264 8.183253 7.399711 6.885488 33 H 9.083737 10.056170 10.119584 9.224193 8.159511 34 H 5.164898 6.049793 5.881155 4.765439 3.585585 35 H 6.797229 8.069101 8.395334 7.546511 6.170298 36 H 2.925420 4.245399 5.260433 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140748 8.776173 7.516137 6.523524 42 H 11.936916 12.950527 12.805815 11.622188 10.488549 43 H 11.010282 12.182477 12.310672 11.291789 10.020975 44 H 7.008314 8.169254 8.490649 7.734523 6.499929 45 H 5.359743 6.452219 6.740470 6.028842 4.845827 46 H 6.428547 7.414055 7.283383 6.127371 4.895886 47 H 6.782582 7.935655 8.076652 7.110038 5.797906 48 H 7.827485 8.928385 8.918396 7.807360 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544914 5.476037 6.264511 7.038955 7.092960 33 H 3.034794 3.512287 3.880241 3.869221 3.431278 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287581 8.329535 9.607633 10.007331 9.163346 37 H 8.326098 9.169405 10.532886 11.146666 10.470418 38 H 10.063549 10.683264 12.069433 12.867063 12.364912 39 H 8.202694 8.286509 9.589978 10.701474 10.643129 40 H 5.939799 6.211911 7.563701 8.552717 8.362273 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960302 4.027791 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349249 3.698023 4.806163 5.522569 5.295058 47 H 4.008992 4.733382 5.660670 5.994463 5.439581 48 H 2.668672 3.179043 3.942079 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978154 4.163943 0.000000 34 H 4.435483 4.928643 4.897661 0.000000 35 H 2.794234 7.125438 4.732066 3.525413 0.000000 36 H 7.802126 8.839839 8.525048 5.301012 5.200431 37 H 9.088641 8.481688 9.249755 5.693074 6.803279 38 H 11.008776 9.237495 10.896727 7.073183 8.938338 39 H 9.476061 7.437564 9.508727 5.044921 8.090184 40 H 7.150038 6.496100 7.571652 2.796122 5.628846 41 H 3.371672 5.128918 4.093402 3.183356 4.515382 42 H 3.388311 7.799574 4.631035 6.936517 6.026702 43 H 2.134222 7.888152 3.953952 6.557564 4.531531 44 H 2.794353 5.163904 2.704164 3.625317 2.586075 45 H 4.097226 4.597398 3.802839 2.518762 3.093423 46 H 4.291467 7.307736 6.166828 2.638704 3.062679 47 H 4.444623 8.538645 6.761853 3.911811 2.516202 48 H 3.115902 7.775869 5.644766 3.736524 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750642 4.297057 4.959206 2.480373 0.000000 41 H 8.262571 8.872402 10.181834 7.468408 5.552265 42 H 11.069563 12.229778 13.941309 11.687609 9.578418 43 H 9.649592 11.089913 13.089004 11.590448 9.267723 44 H 5.959308 7.005666 8.971299 8.263991 6.072759 45 H 4.826632 5.466953 7.273200 6.602164 4.538037 46 H 5.805934 6.864303 8.441846 6.355390 4.010024 47 H 5.389046 6.971816 8.869962 7.526409 5.130869 48 H 6.710903 8.106942 9.920525 8.073309 5.681902 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957377 4.500020 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526542 6.486299 6.131788 4.755636 4.373538 47 H 4.898587 6.915768 6.024329 4.920832 4.846717 48 H 3.518228 5.189463 4.628739 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460204009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000062 -0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000102 -0.000003619 -0.000001668 2 9 -0.000001099 -0.000001505 -0.000000385 3 9 0.000001597 0.000003782 0.000001255 4 8 0.000000567 0.000001083 0.000000338 5 7 -0.000002480 0.000001029 0.000001142 6 7 -0.000002537 0.000001612 0.000001855 7 7 -0.000003621 0.000002676 0.000002330 8 7 0.000000584 -0.000001123 -0.000001030 9 7 0.000001104 0.000001248 0.000000153 10 6 -0.000003345 0.000002863 0.000002253 11 6 -0.000002845 0.000001585 0.000001686 12 6 -0.000001760 -0.000000477 0.000000369 13 6 -0.000000051 0.000000141 -0.000000026 14 6 0.000000786 -0.000001335 -0.000000843 15 6 0.000002406 -0.000000997 -0.000001239 16 6 0.000000581 -0.000001999 -0.000000999 17 6 -0.000000143 -0.000003273 -0.000001574 18 6 0.000000352 -0.000001917 -0.000001076 19 6 0.000000872 0.000000887 -0.000000182 20 6 0.000000631 -0.000001250 -0.000000765 21 6 -0.000000003 -0.000002098 -0.000000670 22 6 0.000000358 -0.000001460 -0.000000828 23 6 0.000000926 -0.000000001 -0.000000130 24 6 0.000001459 0.000000768 0.000000264 25 6 0.000001514 0.000000136 -0.000000435 26 6 0.000000231 0.000000542 0.000000176 27 6 0.000000742 0.000002002 0.000000715 28 6 0.000000890 0.000002434 0.000000987 29 6 0.000000454 0.000001638 0.000000580 30 6 -0.000000313 0.000000292 0.000000212 31 6 -0.000000285 -0.000000312 0.000000124 32 1 -0.000003499 0.000003602 0.000002819 33 1 -0.000002989 0.000001076 0.000001515 34 1 0.000000656 0.000000755 0.000000123 35 1 0.000000233 -0.000002109 -0.000001044 36 1 -0.000000150 -0.000004183 -0.000001934 37 1 -0.000000701 -0.000003028 -0.000001229 38 1 -0.000000385 -0.000001894 -0.000000848 39 1 0.000002052 0.000001876 0.000000180 40 1 0.000001791 0.000000704 -0.000000307 41 1 0.000001221 0.000002668 0.000000832 42 1 0.000000503 0.000002085 0.000000814 43 1 -0.000000750 -0.000000386 0.000000025 44 1 -0.000002247 -0.000001071 0.000000217 45 1 -0.000001804 -0.000000699 0.000000239 46 1 0.000002870 -0.000000148 -0.000001020 47 1 0.000002922 -0.000001948 -0.000001860 48 1 0.000002599 -0.000000654 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004183 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000099 Search for a local minimum. Step number 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 105 108 110 112 198 DE= -1.82D-12 DEPred=-2.19D-11 R= 8.31D-02 Trust test= 8.31D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00133 0.00204 0.00425 0.00450 0.00555 Eigenvalues --- 0.00677 0.00971 0.01015 0.01487 0.01582 Eigenvalues --- 0.01721 0.01829 0.01895 0.02042 0.02107 Eigenvalues --- 0.02151 0.02155 0.02185 0.02193 0.02204 Eigenvalues --- 0.02211 0.02218 0.02233 0.02239 0.02254 Eigenvalues --- 0.02269 0.02280 0.02300 0.02389 0.02487 Eigenvalues --- 0.02515 0.02838 0.03539 0.04502 0.04596 Eigenvalues --- 0.04914 0.05113 0.05357 0.05552 0.05582 Eigenvalues --- 0.05686 0.05885 0.06606 0.06885 0.07345 Eigenvalues --- 0.08037 0.08393 0.08807 0.09568 0.12362 Eigenvalues --- 0.15101 0.15313 0.15649 0.15783 0.15909 Eigenvalues --- 0.15934 0.15971 0.15997 0.16000 0.16007 Eigenvalues --- 0.16018 0.16029 0.16163 0.17120 0.17713 Eigenvalues --- 0.18775 0.19787 0.20799 0.22007 0.22054 Eigenvalues --- 0.22666 0.22849 0.23177 0.23732 0.24091 Eigenvalues --- 0.24475 0.24572 0.24722 0.24908 0.25020 Eigenvalues --- 0.25276 0.25737 0.25991 0.26808 0.28104 Eigenvalues --- 0.28905 0.29521 0.29986 0.30512 0.31738 Eigenvalues --- 0.32428 0.33621 0.34211 0.34484 0.34575 Eigenvalues --- 0.34659 0.34760 0.35078 0.35263 0.35432 Eigenvalues --- 0.35493 0.35514 0.35565 0.35578 0.35671 Eigenvalues --- 0.35749 0.35955 0.35997 0.36420 0.36885 Eigenvalues --- 0.38428 0.40125 0.41497 0.42576 0.43210 Eigenvalues --- 0.43990 0.44659 0.45615 0.45852 0.46255 Eigenvalues --- 0.46752 0.47065 0.47275 0.47751 0.48063 Eigenvalues --- 0.48676 0.49287 0.50596 0.51953 0.53283 Eigenvalues --- 0.53444 0.54164 0.55875 0.60131 0.64320 Eigenvalues --- 0.65271 0.69089 1.29719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.36217038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40735 0.59265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 -0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 -0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 -0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 -0.00000 0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 0.00000 -0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.999559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941695 6.658605 2 9 0 -2.021699 10.798220 2.891776 3 9 0 2.340156 9.548744 -0.065742 4 8 0 1.107779 8.410816 4.429562 5 7 0 1.137125 11.162261 5.060781 6 7 0 2.176242 10.890432 5.875299 7 7 0 2.718766 12.534273 4.423055 8 7 0 -0.480995 7.355518 6.489426 9 7 0 3.709326 4.232307 12.048006 10 6 0 3.097577 11.737422 5.457422 11 6 0 1.479996 12.138107 4.199618 12 6 0 -0.086317 10.389874 5.134532 13 6 0 -0.045582 9.171314 4.177169 14 6 0 -1.328654 8.303239 4.362008 15 6 0 -1.298325 7.074215 3.443606 16 6 0 -1.460454 7.856837 5.794851 17 6 0 -2.194788 7.253678 8.031972 18 6 0 -0.875200 7.013581 7.768242 19 6 0 2.936692 4.705253 11.327125 20 6 0 0.108124 6.427775 8.697546 21 6 0 -0.141877 6.379940 10.075014 22 6 0 0.780128 5.813278 10.940728 23 6 0 1.975530 5.291965 10.432131 24 6 0 2.241585 5.342734 9.059771 25 6 0 1.310169 5.908469 8.201745 26 6 0 0.055293 9.666599 2.739411 27 6 0 1.169646 9.361766 1.958931 28 6 0 1.256983 9.855253 0.666159 29 6 0 0.273912 10.652372 0.102183 30 6 0 -0.842612 10.962890 0.872021 31 6 0 -0.929584 10.468175 2.162354 32 1 0 4.074024 11.786703 5.917635 33 1 0 0.802452 12.521176 3.448671 34 1 0 0.991275 7.991015 5.300425 35 1 0 -2.195761 8.921228 4.114660 36 1 0 -2.751482 7.047866 8.934012 37 1 0 -1.055145 6.803875 10.478666 38 1 0 0.585954 5.779282 12.006698 39 1 0 3.170555 4.938178 8.674149 40 1 0 1.505572 5.945771 7.136349 41 1 0 1.963372 8.748346 2.365254 42 1 0 0.385675 11.017513 -0.911565 43 1 0 -1.644746 11.582273 0.488366 44 1 0 -0.932470 11.037371 4.898121 45 1 0 -0.174724 10.048388 6.167504 46 1 0 -0.407994 6.477763 3.652735 47 1 0 -2.184023 6.456667 3.607636 48 1 0 -1.277969 7.380591 2.395338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820222 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798061 0.000000 5 N 5.452984 3.849062 5.507446 2.823074 0.000000 6 N 5.976544 5.150982 6.092862 3.062722 1.347996 7 N 7.640054 5.275481 5.404261 4.426988 2.188767 8 N 2.555761 5.212393 7.465880 2.807293 4.376143 9 N 9.344698 12.640902 13.299701 9.070208 10.171617 10 C 7.251165 5.802725 5.989102 4.010250 2.081227 11 C 6.587529 3.970845 5.063396 3.752882 1.345897 12 C 4.073196 2.990385 5.799838 2.416510 1.448734 13 C 4.022443 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722828 3.833536 5.628264 2.923687 5.025813 16 C 1.735085 4.170680 7.187053 2.960866 4.267564 17 C 1.717396 6.246227 9.560649 5.022278 5.933518 18 C 2.539891 6.278366 8.839506 4.126894 5.347087 19 C 8.189898 11.526708 12.394058 8.040677 9.175971 20 C 3.985000 7.572576 9.566485 4.811180 6.058074 21 C 4.697756 8.640245 10.910396 6.128395 7.046202 22 C 6.072623 9.873475 11.727309 7.017823 7.956937 23 C 6.756356 10.156458 11.333952 6.819902 8.000918 24 C 6.293371 9.272652 10.048643 5.668993 7.146932 25 C 4.977362 7.950269 9.091964 4.531232 6.123555 26 C 5.238767 2.370164 3.619858 2.354003 2.965826 27 C 6.417259 3.621917 2.346136 2.648047 3.586686 28 C 7.574844 4.073366 1.342717 4.033840 4.586430 29 C 7.798153 3.615651 2.348522 4.944301 5.058935 30 C 6.863503 2.344520 3.606829 4.793037 4.637329 31 C 5.543791 1.354142 4.062138 3.677473 3.626833 32 H 8.053010 6.876827 6.619332 4.733876 3.122419 33 H 6.741881 3.354778 4.852936 4.236795 2.134843 34 H 4.181188 4.770744 5.748195 0.973760 3.183630 35 H 2.831889 2.246963 6.200329 3.357538 4.126197 36 H 2.453791 7.148871 10.638362 6.086181 6.859404 37 H 4.418926 8.628436 11.412577 6.622096 7.290751 38 H 6.772907 10.727133 12.768316 8.038051 8.804885 39 H 7.120563 9.733213 9.916279 5.859247 7.478668 40 H 4.917205 7.348761 8.096175 3.682577 5.626322 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830678 4.506544 2.587024 5.986981 6.021175 43 H 7.284442 2.556015 4.507962 5.759128 5.368631 44 H 4.099394 2.295437 6.129113 3.358713 2.079731 45 H 3.528893 3.834574 6.740002 2.710517 2.046093 46 H 4.207818 4.674340 5.550704 2.576377 5.129767 47 H 3.481425 4.403168 6.597184 3.915382 5.940056 48 H 4.618351 3.532672 4.883506 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464715 6.428675 0.000000 9 N 9.207785 11.315641 7.629617 0.000000 10 C 1.319421 1.359553 5.750852 10.006838 0.000000 11 C 2.202126 1.319630 5.653483 11.360845 2.087867 12 C 2.432790 3.601824 3.346464 10.005932 3.472366 13 C 3.282608 4.360226 2.972075 10.022136 4.254810 14 C 4.611715 5.855509 2.478428 10.051284 5.708334 15 C 5.705196 6.848983 3.166098 10.353199 6.717508 16 C 4.736532 6.420756 1.301190 8.886271 5.995703 17 C 6.081375 8.065480 2.308009 7.753436 7.398743 18 C 5.284365 7.388160 1.381192 6.860739 6.590715 19 C 8.279924 10.440653 6.489054 1.157718 9.161370 20 C 5.670759 7.897851 2.466489 5.386494 6.901275 21 C 6.584514 8.831972 3.731380 4.830817 7.779386 22 C 7.306518 9.560866 4.876785 3.507953 8.398375 23 C 7.221346 9.439937 5.083080 2.596146 8.218920 24 C 6.397037 8.570010 4.250931 3.509539 7.389295 25 C 5.566183 7.756540 2.869539 4.833136 6.686018 26 C 3.978691 4.260552 4.437489 11.381276 4.575083 27 C 4.322961 4.305402 5.222550 11.599602 4.647591 28 C 5.389970 4.840272 6.571125 12.929732 5.466859 29 C 6.083124 5.309313 7.227447 13.990068 6.150529 30 C 5.843930 5.269014 6.685741 13.817509 6.095153 31 C 4.859055 4.763401 5.349150 12.575041 5.355977 32 H 2.099207 2.151594 6.380481 9.735675 1.080589 33 H 3.230348 2.149850 6.130044 12.292430 3.149119 34 H 3.184533 4.939150 1.996286 8.188134 4.300782 35 H 5.108036 6.107518 3.321352 10.945045 6.144379 36 H 6.957263 8.965099 3.350487 7.704957 8.263783 37 H 6.952180 9.151518 4.067923 5.637018 8.172998 38 H 8.139222 10.377400 5.836369 3.485727 9.203299 39 H 6.652184 8.716455 4.893912 3.488759 7.522127 40 H 5.146816 7.227874 2.520386 5.649502 6.236706 41 H 4.117555 4.374747 4.992363 10.825833 4.447752 42 H 7.020242 6.016813 8.302769 15.001205 6.959646 43 H 6.640605 5.952169 7.431856 14.707595 6.870605 44 H 3.261987 3.974661 4.036349 10.907613 4.128459 45 H 2.514252 4.194641 2.729283 9.137448 3.750335 46 H 5.575815 6.859398 2.970286 9.616391 6.573427 47 H 6.619099 7.851085 3.465970 10.531817 7.694373 48 H 6.029982 6.829785 4.171013 11.311888 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756164 2.548380 1.560126 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214473 4.761988 4.812060 3.914128 4.678564 18 C 6.674039 4.354092 4.270818 3.670323 4.345710 19 C 10.400512 8.933180 8.942121 8.924771 9.257280 20 C 7.397384 5.332083 5.290033 4.937468 5.477215 21 C 8.384942 6.363255 6.525766 6.143774 6.767198 22 C 9.270159 7.443646 7.596311 7.343461 7.881420 23 C 9.271432 7.635735 7.632745 7.538687 7.920482 24 C 8.389172 6.804428 6.612788 6.601528 6.860780 25 C 7.406366 5.607223 5.355504 5.238500 5.550053 26 C 3.204736 2.505950 1.524018 2.531182 3.008093 27 C 3.581210 3.566356 2.536460 3.624468 3.678047 28 C 4.212659 4.696449 3.806788 4.770070 4.688068 29 C 4.522280 5.052050 4.347541 5.121792 5.142007 30 C 4.224754 4.366845 3.843046 4.414747 4.684284 31 C 3.570041 3.090481 2.553974 3.112022 3.646442 32 H 3.131142 4.457894 5.180795 6.613881 7.562440 33 H 1.081539 2.859106 3.531493 4.813189 5.838036 34 H 4.318449 2.635005 1.931291 2.521941 3.087162 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138209 5.719105 5.870135 4.950113 5.679518 37 H 8.620175 6.508286 6.806824 6.303681 7.044451 38 H 10.108634 8.302781 8.556065 8.275105 8.863065 39 H 8.643981 7.270289 6.963175 7.082449 7.203619 40 H 6.853471 5.127517 4.644023 4.613833 4.771957 41 H 3.884459 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096884 5.430436 6.173879 6.111707 43 H 4.883272 5.043548 4.687996 5.084985 5.401484 44 H 2.742174 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991918 4.195690 2.767957 2.164035 1.091870 47 H 6.786327 4.711889 3.502371 2.170383 1.092123 48 H 5.787552 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715896 3.025208 2.502091 3.721552 1.400788 22 C 5.972973 4.402924 3.774322 2.455156 2.420963 23 C 6.315768 5.196214 4.264613 1.438428 2.790350 24 C 5.539451 4.938570 3.764853 2.455697 2.420779 25 C 4.155193 3.758075 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761377 10.327935 6.781751 27 C 4.888406 7.255707 6.591166 10.609836 7.425905 28 C 6.138535 8.540382 7.941089 11.958266 8.807421 29 C 6.574915 8.973692 8.563277 12.979135 9.578882 30 C 5.853507 8.176279 7.947073 12.757365 9.094505 31 C 4.505101 6.810738 6.585071 11.495755 7.753090 32 H 6.788915 8.019772 7.120552 8.983487 7.223183 33 H 5.690462 7.598462 7.197695 11.301047 8.072318 34 H 2.504683 4.260987 3.244877 7.134563 3.842409 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817793 2.736315 2.724473 4.588993 2.160332 38 H 6.862294 5.069992 4.650051 2.672326 3.405782 39 H 6.185077 5.878847 4.636389 2.673430 3.405574 40 H 3.774798 4.025596 2.684694 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879731 6.994635 42 H 7.640292 10.040522 9.641593 14.004922 10.652593 43 H 6.486263 8.714658 8.629121 13.629441 9.850484 44 H 3.346443 5.072553 4.942849 9.818259 6.063567 45 H 2.568047 3.920115 3.501869 8.053054 4.426054 46 H 2.756479 4.792953 4.176456 8.557159 5.071391 47 H 2.695911 4.495563 4.397023 9.427602 5.582290 48 H 3.437557 5.712119 5.400464 10.232185 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040652 9.090384 9.055533 7.963833 6.747988 27 C 8.745410 9.665204 9.434397 8.229435 7.135666 28 C 10.127249 11.051323 10.803431 9.580448 8.506761 29 C 10.857436 11.880536 11.761688 10.597281 9.443587 30 C 10.304831 11.425002 11.467215 10.398927 9.160048 31 C 8.941160 10.082214 10.179492 9.159739 7.891872 32 H 8.018149 8.471306 8.183274 7.399702 6.885469 33 H 9.083774 10.056208 10.119600 9.224184 8.159496 34 H 5.164910 6.049805 5.881159 4.765432 3.585575 35 H 6.797235 8.069106 8.395336 7.546508 6.170293 36 H 2.925414 4.245396 5.260437 5.277689 4.281524 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335576 9.140757 8.776173 7.516126 6.523511 42 H 11.936930 12.950541 12.805818 11.622179 10.488538 43 H 11.010299 12.182495 12.310679 11.291784 10.020966 44 H 7.008346 8.169286 8.490667 7.734522 6.499922 45 H 5.359778 6.452253 6.740489 6.028842 4.845820 46 H 6.428535 7.414042 7.283373 6.127365 4.895883 47 H 6.782568 7.935640 8.076642 7.110037 5.797907 48 H 7.827479 8.928378 8.918389 7.807355 6.525332 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544921 5.476045 6.264521 7.038966 7.092968 33 H 3.034783 3.512269 3.880222 3.869207 3.431271 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741192 4.020846 4.968501 5.019573 4.063755 36 H 7.287581 8.329534 9.607633 10.007331 9.163346 37 H 8.326123 9.169427 10.532907 11.146691 10.470445 38 H 10.063570 10.683282 12.069451 12.867084 12.364936 39 H 8.202679 8.286490 9.589958 10.701456 10.643114 40 H 5.939775 6.211885 7.563676 8.552693 8.362251 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111808 5.415213 46 H 3.349249 3.698025 4.806165 5.522569 5.295057 47 H 4.008992 4.733384 5.660671 5.994463 5.439579 48 H 2.668671 3.179045 3.942080 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393492 0.000000 33 H 2.978149 4.163942 0.000000 34 H 4.435483 4.928644 4.897653 0.000000 35 H 2.794235 7.125438 4.732066 3.525413 0.000000 36 H 7.802127 8.839832 8.525053 5.301011 5.200430 37 H 9.088669 8.481743 9.249812 5.693094 6.803290 38 H 11.008800 9.237555 10.896781 7.073199 8.938346 39 H 9.476048 7.437535 9.508701 5.044907 8.090178 40 H 7.150017 6.496052 7.571610 2.796093 5.628837 41 H 3.371672 5.128925 4.093382 3.183355 4.515384 42 H 3.388312 7.799585 4.631021 6.936516 6.026703 43 H 2.134222 7.888161 3.953950 6.557564 4.531532 44 H 2.794354 5.163903 2.704171 3.625318 2.586073 45 H 4.097226 4.597394 3.802842 2.518763 3.093421 46 H 4.291466 7.307742 6.166819 2.638706 3.062679 47 H 4.444621 8.538649 6.761847 3.911812 2.516202 48 H 3.115899 7.775875 5.644757 3.736525 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307172 0.000000 38 H 4.710540 2.465336 0.000000 39 H 6.291966 4.959199 4.300408 0.000000 40 H 4.750654 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872421 10.181849 7.468388 5.552238 42 H 11.069563 12.229802 13.941330 11.687591 9.578394 43 H 9.649593 11.089941 13.089029 11.590434 9.267703 44 H 5.959309 7.005713 8.971342 8.263980 6.072734 45 H 4.826632 5.467003 7.273244 6.602152 4.538008 46 H 5.805932 6.864291 8.441831 6.355386 4.010027 47 H 5.389045 6.971798 8.869942 7.526411 5.130880 48 H 6.710902 8.106938 9.920516 8.073303 5.681900 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526546 6.486299 6.131786 4.755637 4.373539 47 H 4.898590 6.915768 6.024325 4.920831 4.846717 48 H 3.518232 5.189463 4.628736 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722633 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457372414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000037 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3069 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2560 2489. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000003695 -0.000001758 2 9 -0.000001044 -0.000001566 -0.000000372 3 9 0.000001534 0.000003782 0.000001317 4 8 0.000000617 0.000001104 0.000000342 5 7 -0.000002457 0.000000846 0.000001286 6 7 -0.000002594 0.000001764 0.000001529 7 7 -0.000003526 0.000002776 0.000002484 8 7 0.000000759 -0.000001192 -0.000000640 9 7 0.000001247 0.000001252 0.000000267 10 6 -0.000003144 0.000002688 0.000002337 11 6 -0.000003070 0.000001530 0.000001635 12 6 -0.000001653 -0.000000177 0.000000442 13 6 0.000000010 -0.000000091 0.000000118 14 6 0.000000735 -0.000001294 -0.000000847 15 6 0.000002384 -0.000001002 -0.000001251 16 6 0.000000435 -0.000001869 -0.000001062 17 6 0.000000121 -0.000003394 -0.000001579 18 6 0.000000463 -0.000001927 -0.000001111 19 6 0.000000999 0.000000747 -0.000000010 20 6 0.000000507 -0.000001247 -0.000000799 21 6 -0.000000069 -0.000001897 -0.000000956 22 6 0.000000036 -0.000001247 -0.000000582 23 6 0.000000962 0.000000018 -0.000000261 24 6 0.000001476 0.000000761 -0.000000269 25 6 0.000001318 0.000000063 -0.000000366 26 6 0.000000100 0.000000639 0.000000262 27 6 0.000000870 0.000001921 0.000000629 28 6 0.000001009 0.000002462 0.000000721 29 6 0.000000334 0.000001670 0.000000721 30 6 -0.000000234 0.000000280 0.000000210 31 6 -0.000000457 -0.000000141 -0.000000065 32 1 -0.000003472 0.000003590 0.000002815 33 1 -0.000003083 0.000001126 0.000001490 34 1 0.000000577 0.000000705 0.000000130 35 1 0.000000241 -0.000002100 -0.000001087 36 1 -0.000000176 -0.000004215 -0.000001921 37 1 -0.000000626 -0.000002986 -0.000001194 38 1 -0.000000347 -0.000001820 -0.000000727 39 1 0.000002078 0.000001789 0.000000185 40 1 0.000001787 0.000000609 -0.000000255 41 1 0.000001233 0.000002602 0.000000858 42 1 0.000000523 0.000002088 0.000000825 43 1 -0.000000699 -0.000000394 0.000000058 44 1 -0.000002250 -0.000001107 0.000000207 45 1 -0.000001907 -0.000000745 0.000000236 46 1 0.000002916 -0.000000166 -0.000000998 47 1 0.000002963 -0.000001913 -0.000001847 48 1 0.000002587 -0.000000626 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000040 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 105 108 110 112 199 DE= -2.50D-11 DEPred=-5.00D-11 R= 5.00D-01 Trust test= 5.00D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00185 0.00219 0.00403 0.00433 0.00460 Eigenvalues --- 0.00734 0.00977 0.01014 0.01485 0.01623 Eigenvalues --- 0.01712 0.01828 0.01900 0.02041 0.02107 Eigenvalues --- 0.02150 0.02155 0.02183 0.02191 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02239 0.02258 Eigenvalues --- 0.02271 0.02287 0.02300 0.02387 0.02505 Eigenvalues --- 0.02524 0.02857 0.03556 0.04527 0.04665 Eigenvalues --- 0.04922 0.05172 0.05345 0.05544 0.05582 Eigenvalues --- 0.05680 0.05912 0.06667 0.06928 0.07374 Eigenvalues --- 0.08149 0.08541 0.08901 0.09589 0.12399 Eigenvalues --- 0.15049 0.15430 0.15675 0.15784 0.15909 Eigenvalues --- 0.15946 0.15970 0.15997 0.16000 0.16008 Eigenvalues --- 0.16016 0.16028 0.16184 0.17098 0.17912 Eigenvalues --- 0.18775 0.19961 0.20873 0.22009 0.22141 Eigenvalues --- 0.22805 0.22866 0.23191 0.24092 0.24223 Eigenvalues --- 0.24498 0.24549 0.24721 0.24906 0.25019 Eigenvalues --- 0.25307 0.25800 0.26005 0.26817 0.28394 Eigenvalues --- 0.28879 0.29786 0.29992 0.30527 0.32324 Eigenvalues --- 0.33171 0.33963 0.34212 0.34538 0.34595 Eigenvalues --- 0.34670 0.34869 0.35162 0.35280 0.35443 Eigenvalues --- 0.35500 0.35508 0.35563 0.35577 0.35675 Eigenvalues --- 0.35786 0.35953 0.36305 0.36591 0.36854 Eigenvalues --- 0.39139 0.40487 0.41952 0.42597 0.43259 Eigenvalues --- 0.44032 0.44562 0.45607 0.45851 0.46256 Eigenvalues --- 0.46864 0.47115 0.47291 0.47843 0.48085 Eigenvalues --- 0.48923 0.49287 0.50705 0.51915 0.53385 Eigenvalues --- 0.53810 0.54248 0.55909 0.60078 0.64315 Eigenvalues --- 0.65662 0.68948 1.29813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.48328180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73782 0.26218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.968502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941692 6.658603 2 9 0 -2.021698 10.798220 2.891778 3 9 0 2.340156 9.548746 -0.065742 4 8 0 1.107779 8.410814 4.429562 5 7 0 1.137124 11.162260 5.060783 6 7 0 2.176243 10.890429 5.875297 7 7 0 2.718762 12.534276 4.423059 8 7 0 -0.480996 7.355516 6.489424 9 7 0 3.709327 4.232312 12.048007 10 6 0 3.097577 11.737421 5.457421 11 6 0 1.479992 12.138110 4.199622 12 6 0 -0.086317 10.389872 5.134534 13 6 0 -0.045582 9.171312 4.177169 14 6 0 -1.328654 8.303238 4.362007 15 6 0 -1.298324 7.074214 3.443603 16 6 0 -1.460455 7.856835 5.794849 17 6 0 -2.194788 7.253675 8.031970 18 6 0 -0.875200 7.013579 7.768240 19 6 0 2.936692 4.705257 11.327126 20 6 0 0.108124 6.427774 8.697545 21 6 0 -0.141874 6.379950 10.075014 22 6 0 0.780132 5.813289 10.940729 23 6 0 1.975530 5.291967 10.432131 24 6 0 2.241580 5.342726 9.059770 25 6 0 1.310164 5.908460 8.201743 26 6 0 0.055294 9.666599 2.739411 27 6 0 1.169647 9.361767 1.958931 28 6 0 1.256984 9.855255 0.666159 29 6 0 0.273913 10.652374 0.102184 30 6 0 -0.842611 10.962892 0.872022 31 6 0 -0.929583 10.468176 2.162355 32 1 0 4.074025 11.786701 5.917632 33 1 0 0.802446 12.521181 3.448679 34 1 0 0.991275 7.991012 5.300424 35 1 0 -2.195760 8.921226 4.114658 36 1 0 -2.751482 7.047863 8.934011 37 1 0 -1.055138 6.803892 10.478666 38 1 0 0.585962 5.779302 12.006700 39 1 0 3.170548 4.938163 8.674147 40 1 0 1.505564 5.945754 7.136346 41 1 0 1.963373 8.748346 2.365254 42 1 0 0.385676 11.017517 -0.911563 43 1 0 -1.644745 11.582275 0.488369 44 1 0 -0.932471 11.037368 4.898123 45 1 0 -0.174724 10.048385 6.167505 46 1 0 -0.407992 6.477763 3.652732 47 1 0 -2.184020 6.456665 3.607633 48 1 0 -1.277968 7.380591 2.395336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820221 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798062 0.000000 5 N 5.452983 3.849060 5.507447 2.823075 0.000000 6 N 5.976545 5.150981 6.092859 3.062720 1.347996 7 N 7.640053 5.275478 5.404264 4.426991 2.188767 8 N 2.555761 5.212392 7.465880 2.807293 4.376143 9 N 9.344697 12.640899 13.299700 9.070207 10.171613 10 C 7.251165 5.802724 5.989100 4.010250 2.081227 11 C 6.587528 3.970843 5.063400 3.752885 1.345897 12 C 4.073196 2.990385 5.799839 2.416510 1.448734 13 C 4.022443 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722828 3.833537 5.628263 2.923687 5.025812 16 C 1.735085 4.170679 7.187053 2.960866 4.267564 17 C 1.717396 6.246226 9.560649 5.022277 5.933517 18 C 2.539891 6.278364 8.839506 4.126894 5.347086 19 C 8.189898 11.526705 12.394058 8.040676 9.175967 20 C 3.985000 7.572574 9.566485 4.811179 6.058072 21 C 4.697756 8.640240 10.910393 6.128391 7.046193 22 C 6.072623 9.873470 11.727307 7.017820 7.956927 23 C 6.756355 10.156455 11.333952 6.819900 8.000915 24 C 6.293370 9.272653 10.048646 5.668995 7.146936 25 C 4.977361 7.950270 9.091968 4.531235 6.123560 26 C 5.238767 2.370164 3.619858 2.354003 2.965826 27 C 6.417259 3.621917 2.346136 2.648047 3.586686 28 C 7.574844 4.073366 1.342717 4.033840 4.586431 29 C 7.798152 3.615651 2.348522 4.944302 5.058934 30 C 6.863502 2.344520 3.606829 4.793038 4.637329 31 C 5.543791 1.354142 4.062138 3.677473 3.626832 32 H 8.053012 6.876825 6.619329 4.733875 3.122419 33 H 6.741879 3.354776 4.852945 4.236800 2.134843 34 H 4.181188 4.770744 5.748196 0.973760 3.183631 35 H 2.831890 2.246963 6.200328 3.357538 4.126197 36 H 2.453791 7.148870 10.638362 6.086181 6.859403 37 H 4.418926 8.628428 11.412571 6.622090 7.290737 38 H 6.772907 10.727126 12.768311 8.038046 8.804872 39 H 7.120562 9.733216 9.916284 5.859252 7.478676 40 H 4.917204 7.348766 8.096182 3.682585 5.626334 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830677 4.506544 2.587024 5.986981 6.021174 43 H 7.284442 2.556015 4.507962 5.759128 5.368630 44 H 4.099393 2.295436 6.129114 3.358713 2.079731 45 H 3.528892 3.834573 6.740003 2.710517 2.046093 46 H 4.207819 4.674340 5.550703 2.576376 5.129766 47 H 3.481426 4.403169 6.597183 3.915382 5.940056 48 H 4.618351 3.532673 4.883505 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464715 6.428676 0.000000 9 N 9.207780 11.315638 7.629617 0.000000 10 C 1.319421 1.359553 5.750853 10.006834 0.000000 11 C 2.202126 1.319630 5.653483 11.360842 2.087867 12 C 2.432790 3.601824 3.346463 10.005927 3.472366 13 C 3.282607 4.360227 2.972075 10.022134 4.254810 14 C 4.611715 5.855510 2.478428 10.051283 5.708333 15 C 5.705194 6.848984 3.166099 10.353200 6.717507 16 C 4.736532 6.420757 1.301190 8.886270 5.995704 17 C 6.081376 8.065480 2.308009 7.753436 7.398744 18 C 5.284364 7.388159 1.381191 6.860739 6.590715 19 C 8.279920 10.440650 6.489054 1.157718 9.161367 20 C 5.670757 7.897850 2.466489 5.386493 6.901274 21 C 6.584505 8.831963 3.731379 4.830817 7.779377 22 C 7.306509 9.560856 4.876784 3.507953 8.398366 23 C 7.221343 9.439935 5.083079 2.596146 8.218917 24 C 6.397042 8.570016 4.250932 3.509539 7.389301 25 C 5.566189 7.756548 2.869540 4.833136 6.686026 26 C 3.978689 4.260552 4.437489 11.381274 4.575081 27 C 4.322958 4.305404 5.222550 11.599601 4.647589 28 C 5.389967 4.840274 6.571125 12.929731 5.466857 29 C 6.083121 5.309313 7.227447 13.990066 6.150526 30 C 5.843928 5.269012 6.685741 13.817507 6.095151 31 C 4.859052 4.763399 5.349150 12.575039 5.355974 32 H 2.099207 2.151594 6.380482 9.735671 1.080589 33 H 3.230348 2.149850 6.130045 12.292427 3.149119 34 H 3.184532 4.939152 1.996286 8.188132 4.300783 35 H 5.108036 6.107518 3.321352 10.945045 6.144379 36 H 6.957264 8.965098 3.350487 7.704957 8.263784 37 H 6.952166 9.151503 4.067921 5.637018 8.172983 38 H 8.139209 10.377385 5.836367 3.485727 9.203285 39 H 6.652193 8.716467 4.893913 3.488759 7.522139 40 H 5.146830 7.227890 2.520388 5.649502 6.236722 41 H 4.117552 4.374750 4.992363 10.825832 4.447751 42 H 7.020238 6.016813 8.302769 15.001204 6.959643 43 H 6.640603 5.952167 7.431855 14.707593 6.870602 44 H 3.261988 3.974660 4.036348 10.907609 4.128459 45 H 2.514254 4.194641 2.729281 9.137443 3.750336 46 H 5.575813 6.859399 2.970286 9.616393 6.573426 47 H 6.619098 7.851086 3.465969 10.531819 7.694373 48 H 6.029981 6.829787 4.171013 11.311889 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214472 4.761987 4.812059 3.914128 4.678565 18 C 6.674038 4.354090 4.270817 3.670322 4.345710 19 C 10.400509 8.933176 8.942119 8.924770 9.257281 20 C 7.397382 5.332080 5.290031 4.937468 5.477216 21 C 8.384932 6.363247 6.525761 6.143772 6.767200 22 C 9.270150 7.443638 7.596307 7.343460 7.881422 23 C 9.271429 7.635731 7.632743 7.538686 7.920483 24 C 8.389177 6.804430 6.612789 6.601529 6.860780 25 C 7.406372 5.607227 5.355507 5.238501 5.550053 26 C 3.204738 2.505950 1.524018 2.531182 3.008094 27 C 3.581214 3.566357 2.536460 3.624467 3.678046 28 C 4.212662 4.696450 3.806789 4.770070 4.688067 29 C 4.522282 5.052050 4.347542 5.121792 5.142007 30 C 4.224754 4.366845 3.843046 4.414747 4.684284 31 C 3.570041 3.090481 2.553975 3.112022 3.646442 32 H 3.131142 4.457894 5.180794 6.613881 7.562438 33 H 1.081539 2.859105 3.531496 4.813190 5.838039 34 H 4.318452 2.635005 1.931291 2.521940 3.087162 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138207 5.719104 5.870135 4.950113 5.679519 37 H 8.620160 6.508273 6.806817 6.303679 7.044453 38 H 10.108620 8.302770 8.556059 8.275103 8.863067 39 H 8.643992 7.270294 6.963179 7.082450 7.203619 40 H 6.853486 5.127526 4.644029 4.613835 4.771955 41 H 3.884464 3.816378 2.738217 3.875898 3.821546 42 H 5.345790 6.096884 5.430437 6.173879 6.111707 43 H 4.883271 5.043547 4.687996 5.084985 5.401484 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991920 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715895 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938569 3.764853 2.455697 2.420779 25 C 4.155194 3.758074 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761376 10.327934 6.781751 27 C 4.888407 7.255706 6.591165 10.609835 7.425905 28 C 6.138535 8.540381 7.941089 11.958265 8.807421 29 C 6.574914 8.973692 8.563277 12.979133 9.578881 30 C 5.853507 8.176278 7.947073 12.757363 9.094504 31 C 4.505101 6.810737 6.585070 11.495753 7.753089 32 H 6.788916 8.019773 7.120552 8.983484 7.223183 33 H 5.690462 7.598459 7.197693 11.301044 8.072316 34 H 2.504683 4.260987 3.244876 7.134561 3.842408 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817791 2.736317 2.724473 4.588993 2.160332 38 H 6.862293 5.069993 4.650051 2.672326 3.405782 39 H 6.185078 5.878846 4.636388 2.673430 3.405574 40 H 3.774799 4.025594 2.684693 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879730 6.994635 42 H 7.640292 10.040522 9.641593 14.004921 10.652593 43 H 6.486262 8.714657 8.629120 13.629439 9.850483 44 H 3.346442 5.072551 4.942847 9.818255 6.063564 45 H 2.568047 3.920113 3.501866 8.053050 4.426051 46 H 2.756480 4.792954 4.176457 8.557161 5.071392 47 H 2.695911 4.495564 4.397024 9.427603 5.582291 48 H 3.437557 5.712120 5.400465 10.232186 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040647 9.090380 9.055532 7.963835 6.747991 27 C 8.745406 9.665201 9.434397 8.229438 7.135669 28 C 10.127245 11.051319 10.803431 9.580451 8.506764 29 C 10.857432 11.880533 11.761687 10.597284 9.443590 30 C 10.304827 11.424997 11.467214 10.398929 9.160051 31 C 8.941155 10.082209 10.179490 9.159740 7.891874 32 H 8.018140 8.471297 8.183272 7.399709 6.885478 33 H 9.083764 10.056198 10.119598 9.224189 8.159502 34 H 5.164907 6.049802 5.881158 4.765434 3.585578 35 H 6.797234 8.069105 8.395335 7.546508 6.170294 36 H 2.925415 4.245397 5.260436 5.277687 4.281522 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335572 9.140754 8.776173 7.516129 6.523514 42 H 11.936926 12.950537 12.805817 11.622182 10.488541 43 H 11.010295 12.182490 12.310678 11.291785 10.020969 44 H 7.008337 8.169278 8.490663 7.734524 6.499925 45 H 5.359769 6.452244 6.740485 6.028843 4.845823 46 H 6.428538 7.414045 7.283374 6.127365 4.895882 47 H 6.782571 7.935643 8.076643 7.110035 5.797905 48 H 7.827481 8.928379 8.918390 7.807355 6.525332 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544918 5.476042 6.264517 7.038962 7.092965 33 H 3.034787 3.512276 3.880230 3.869213 3.431274 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063754 36 H 7.287581 8.329534 9.607633 10.007331 9.163345 37 H 8.326116 9.169421 10.532901 11.146684 10.470437 38 H 10.063564 10.683277 12.069446 12.867078 12.364929 39 H 8.202683 8.286496 9.589963 10.701461 10.643118 40 H 5.939782 6.211892 7.563683 8.552699 8.362257 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349249 3.698024 4.806164 5.522569 5.295057 47 H 4.008992 4.733383 5.660671 5.994463 5.439580 48 H 2.668672 3.179044 3.942080 4.286192 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928645 4.897657 0.000000 35 H 2.794234 7.125438 4.732066 3.525413 0.000000 36 H 7.802126 8.839834 8.525050 5.301011 5.200430 37 H 9.088661 8.481729 9.249796 5.693088 6.803288 38 H 11.008794 9.237541 10.896766 7.073194 8.938344 39 H 9.476052 7.437548 9.508711 5.044911 8.090179 40 H 7.150022 6.496069 7.571624 2.796101 5.628839 41 H 3.371672 5.128922 4.093390 3.183355 4.515383 42 H 3.388311 7.799581 4.631027 6.936516 6.026703 43 H 2.134222 7.888157 3.953951 6.557564 4.531531 44 H 2.794354 5.163903 2.704168 3.625318 2.586074 45 H 4.097226 4.597396 3.802841 2.518763 3.093421 46 H 4.291466 7.307740 6.166823 2.638705 3.062679 47 H 4.444622 8.538648 6.761849 3.911811 2.516202 48 H 3.115900 7.775873 5.644760 3.736525 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307177 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291964 4.959199 4.300408 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872416 10.181845 7.468394 5.552245 42 H 11.069563 12.229795 13.941324 11.687596 9.578401 43 H 9.649592 11.089933 13.089022 11.590438 9.267708 44 H 5.959307 7.005700 8.971330 8.263984 6.072741 45 H 4.826630 5.466989 7.273233 6.602157 4.538017 46 H 5.805934 6.864294 8.441835 6.355386 4.010024 47 H 5.389047 6.971803 8.869946 7.526408 5.130875 48 H 6.710903 8.106939 9.920518 8.073303 5.681899 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957378 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486298 6.131786 4.755637 4.373539 47 H 4.898589 6.915768 6.024326 4.920831 4.846717 48 H 3.518231 5.189463 4.628736 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722633 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458019399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000008 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3388 3277. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000033 -0.000003659 -0.000001792 2 9 -0.000001020 -0.000001562 -0.000000390 3 9 0.000001544 0.000003779 0.000001321 4 8 0.000000647 0.000001105 0.000000294 5 7 -0.000002406 0.000000881 0.000001271 6 7 -0.000002616 0.000001795 0.000001647 7 7 -0.000003471 0.000002710 0.000002377 8 7 0.000000700 -0.000001199 -0.000000529 9 7 0.000001245 0.000001228 0.000000280 10 6 -0.000003246 0.000002715 0.000002354 11 6 -0.000003034 0.000001524 0.000001659 12 6 -0.000001676 -0.000000251 0.000000416 13 6 -0.000000032 -0.000000026 0.000000136 14 6 0.000000728 -0.000001340 -0.000000860 15 6 0.000002396 -0.000000990 -0.000001227 16 6 0.000000430 -0.000001855 -0.000001136 17 6 0.000000230 -0.000003406 -0.000001629 18 6 0.000000512 -0.000001994 -0.000000995 19 6 0.000000970 0.000000778 -0.000000055 20 6 0.000000542 -0.000001234 -0.000000868 21 6 -0.000000061 -0.000001942 -0.000001090 22 6 0.000000049 -0.000001317 -0.000000607 23 6 0.000000991 0.000000001 -0.000000263 24 6 0.000001478 0.000000811 -0.000000202 25 6 0.000001222 0.000000164 -0.000000280 26 6 0.000000056 0.000000607 0.000000308 27 6 0.000000963 0.000001903 0.000000589 28 6 0.000000956 0.000002500 0.000000723 29 6 0.000000343 0.000001656 0.000000721 30 6 -0.000000200 0.000000254 0.000000209 31 6 -0.000000564 -0.000000066 -0.000000079 32 1 -0.000003482 0.000003605 0.000002810 33 1 -0.000003065 0.000001112 0.000001464 34 1 0.000000586 0.000000701 0.000000160 35 1 0.000000229 -0.000002079 -0.000001081 36 1 -0.000000182 -0.000004201 -0.000001930 37 1 -0.000000652 -0.000003031 -0.000001185 38 1 -0.000000362 -0.000001872 -0.000000731 39 1 0.000002083 0.000001835 0.000000206 40 1 0.000001816 0.000000650 -0.000000239 41 1 0.000001252 0.000002598 0.000000873 42 1 0.000000516 0.000002077 0.000000844 43 1 -0.000000690 -0.000000413 0.000000062 44 1 -0.000002275 -0.000001090 0.000000187 45 1 -0.000001868 -0.000000751 0.000000247 46 1 0.000002917 -0.000000170 -0.000000997 47 1 0.000002946 -0.000001919 -0.000001847 48 1 0.000002592 -0.000000620 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000060 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 105 108 110 112 200 DE= 4.55D-13 DEPred=-5.97D-12 R=-7.62D-02 Trust test=-7.62D-02 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00193 0.00211 0.00421 0.00447 0.00527 Eigenvalues --- 0.00715 0.00982 0.01009 0.01501 0.01597 Eigenvalues --- 0.01722 0.01830 0.01900 0.02041 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02203 Eigenvalues --- 0.02210 0.02219 0.02233 0.02239 0.02254 Eigenvalues --- 0.02270 0.02285 0.02299 0.02391 0.02503 Eigenvalues --- 0.02517 0.02854 0.03551 0.04503 0.04653 Eigenvalues --- 0.04943 0.05130 0.05366 0.05570 0.05614 Eigenvalues --- 0.05688 0.05903 0.06655 0.06957 0.07429 Eigenvalues --- 0.08111 0.08459 0.08863 0.09567 0.12394 Eigenvalues --- 0.15066 0.15377 0.15674 0.15782 0.15908 Eigenvalues --- 0.15952 0.15972 0.15997 0.16001 0.16009 Eigenvalues --- 0.16018 0.16028 0.16172 0.17087 0.17864 Eigenvalues --- 0.18762 0.19997 0.20813 0.22008 0.22089 Eigenvalues --- 0.22777 0.22862 0.23253 0.24015 0.24131 Eigenvalues --- 0.24501 0.24555 0.24721 0.24917 0.25009 Eigenvalues --- 0.25330 0.25838 0.26081 0.26812 0.28260 Eigenvalues --- 0.28925 0.29773 0.29991 0.30479 0.31877 Eigenvalues --- 0.32707 0.33760 0.34204 0.34513 0.34578 Eigenvalues --- 0.34661 0.34778 0.35100 0.35317 0.35432 Eigenvalues --- 0.35497 0.35514 0.35569 0.35578 0.35667 Eigenvalues --- 0.35773 0.35935 0.36123 0.36413 0.36812 Eigenvalues --- 0.38696 0.40715 0.41832 0.42638 0.43166 Eigenvalues --- 0.43932 0.44752 0.45646 0.45861 0.46255 Eigenvalues --- 0.46776 0.47084 0.47298 0.47880 0.48095 Eigenvalues --- 0.48862 0.49344 0.50934 0.51945 0.53360 Eigenvalues --- 0.53453 0.54245 0.55909 0.60209 0.64572 Eigenvalues --- 0.66291 0.69855 1.30019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.67330674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93003005D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 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0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 -0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 -0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 -0.00000 0.00000 0.00000 0.00000 2.09626 A77 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-3.10955 D102 0.02514 -0.00000 0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 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=-1.888464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962873 7.941690 6.658607 2 9 0 -2.021699 10.798225 2.891772 3 9 0 2.340152 9.548728 -0.065743 4 8 0 1.107772 8.410816 4.429566 5 7 0 1.137129 11.162258 5.060784 6 7 0 2.176236 10.890431 5.875315 7 7 0 2.718786 12.534253 4.423061 8 7 0 -0.480998 7.355529 6.489428 9 7 0 3.709336 4.232313 12.047997 10 6 0 3.097582 11.737411 5.457440 11 6 0 1.480016 12.138093 4.199613 12 6 0 -0.086318 10.389879 5.134530 13 6 0 -0.045586 9.171317 4.177169 14 6 0 -1.328661 8.303247 4.362012 15 6 0 -1.298339 7.074223 3.443608 16 6 0 -1.460459 7.856844 5.794854 17 6 0 -2.194790 7.253674 8.031973 18 6 0 -0.875201 7.013584 7.768243 19 6 0 2.936700 4.705260 11.327118 20 6 0 0.108126 6.427780 8.697545 21 6 0 -0.141888 6.379914 10.075010 22 6 0 0.780120 5.813253 10.940722 23 6 0 1.975537 5.291972 10.432126 24 6 0 2.241603 5.342773 9.059770 25 6 0 1.310185 5.908506 8.201745 26 6 0 0.055290 9.666597 2.739410 27 6 0 1.169642 9.361758 1.958930 28 6 0 1.256980 9.855242 0.666157 29 6 0 0.273912 10.652362 0.102179 30 6 0 -0.842611 10.962886 0.872016 31 6 0 -0.929585 10.468175 2.162351 32 1 0 4.074023 11.786690 5.917663 33 1 0 0.802484 12.521158 3.448655 34 1 0 0.991265 7.991017 5.300429 35 1 0 -2.195766 8.921239 4.114665 36 1 0 -2.751484 7.047859 8.934012 37 1 0 -1.055168 6.803823 10.478661 38 1 0 0.585936 5.779233 12.006689 39 1 0 3.170585 4.938241 8.674148 40 1 0 1.505598 5.945832 7.136352 41 1 0 1.963367 8.748338 2.365256 42 1 0 0.385677 11.017501 -0.911569 43 1 0 -1.644743 11.582269 0.488360 44 1 0 -0.932466 11.037380 4.898112 45 1 0 -0.174733 10.048396 6.167502 46 1 0 -0.408007 6.477769 3.652734 47 1 0 -2.184036 6.456676 3.607644 48 1 0 -1.277987 7.380598 2.395341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820233 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664639 4.225887 4.798063 0.000000 5 N 5.452992 3.849069 5.507452 2.823071 0.000000 6 N 5.976543 5.150989 6.092882 3.062727 1.347996 7 N 7.640063 5.275494 5.404265 4.426979 2.188767 8 N 2.555761 5.212394 7.465875 2.807286 4.376134 9 N 9.344697 12.640902 13.299685 9.070199 10.171604 10 C 7.251166 5.802737 5.989122 4.010249 2.081228 11 C 6.587542 3.970857 5.063390 3.752870 1.345897 12 C 4.073207 2.990386 5.799839 2.416510 1.448734 13 C 4.022447 2.864280 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439742 3.839576 15 C 3.722821 3.833532 5.628263 2.923690 5.025812 16 C 1.735085 4.170683 7.187052 2.960862 4.267562 17 C 1.717396 6.246236 9.560647 5.022273 5.933521 18 C 2.539892 6.278370 8.839502 4.126888 5.347083 19 C 8.189898 11.526708 12.394044 8.040668 9.175958 20 C 3.985000 7.572578 9.566477 4.811171 6.058065 21 C 4.697756 8.640258 10.910397 6.128397 7.046215 22 C 6.072623 9.873486 11.727308 7.017823 7.956945 23 C 6.756356 10.156459 11.333939 6.819892 8.000906 24 C 6.293372 9.272642 10.048620 5.668972 7.146898 25 C 4.977362 7.950259 9.091942 4.531210 6.123519 26 C 5.238772 2.370164 3.619858 2.354004 2.965831 27 C 6.417261 3.621917 2.346136 2.648048 3.586691 28 C 7.574847 4.073366 1.342717 4.033841 4.586437 29 C 7.798158 3.615651 2.348522 4.944303 5.058942 30 C 6.863511 2.344520 3.606829 4.793038 4.637338 31 C 5.543799 1.354142 4.062138 3.677474 3.626841 32 H 8.053008 6.876839 6.619361 4.733879 3.122420 33 H 6.741901 3.354791 4.852913 4.236779 2.134843 34 H 4.181183 4.770744 5.748197 0.973760 3.183626 35 H 2.831892 2.246963 6.200331 3.357537 4.126196 36 H 2.453790 7.148881 10.638360 6.086177 6.859409 37 H 4.418925 8.628460 11.412588 6.622106 7.290783 38 H 6.772905 10.727150 12.768320 8.038056 8.804906 39 H 7.120563 9.733196 9.916245 5.859220 7.478618 40 H 4.917207 7.348741 8.096142 3.682540 5.626264 41 H 6.584177 4.512206 2.586957 2.259942 3.711543 42 H 8.830684 4.506544 2.587024 5.986982 6.021182 43 H 7.284452 2.556014 4.507961 5.759129 5.368639 44 H 4.099414 2.295436 6.129109 3.358713 2.079731 45 H 3.528898 3.834571 6.740005 2.710519 2.046093 46 H 4.207812 4.674334 5.550697 2.576378 5.129765 47 H 3.481413 4.403166 6.597184 3.915383 5.940056 48 H 4.618345 3.532665 4.883508 3.300192 5.219035 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464702 6.428660 0.000000 9 N 9.207764 11.315610 7.629617 0.000000 10 C 1.319421 1.359553 5.750836 10.006806 0.000000 11 C 2.202126 1.319630 5.653472 11.360825 2.087868 12 C 2.432790 3.601824 3.346462 10.005930 3.472367 13 C 3.282613 4.360224 2.972072 10.022131 4.254813 14 C 4.611715 5.855507 2.478428 10.051282 5.708333 15 C 5.705201 6.848981 3.166101 10.353200 6.717511 16 C 4.736526 6.420752 1.301190 8.886270 5.995697 17 C 6.081369 8.065481 2.308008 7.753436 7.398737 18 C 5.284353 7.388151 1.381191 6.860739 6.590702 19 C 8.279903 10.440623 6.489054 1.157718 9.161339 20 C 5.670742 7.897833 2.466488 5.386494 6.901254 21 C 6.584519 8.831980 3.731382 4.830817 7.779388 22 C 7.306519 9.560867 4.876786 3.507953 8.398372 23 C 7.221326 9.439911 5.083079 2.596146 8.218891 24 C 6.396994 8.569957 4.250929 3.509539 7.389240 25 C 5.566138 7.756490 2.869536 4.833136 6.685965 26 C 3.978704 4.260556 4.437486 11.381269 4.575095 27 C 4.322979 4.305404 5.222546 11.599591 4.647606 28 C 5.389989 4.840279 6.571120 12.929720 5.466879 29 C 6.083142 5.309325 7.227444 13.990058 6.150549 30 C 5.843945 5.269029 6.685739 13.817503 6.095172 31 C 4.859067 4.763412 5.349149 12.575037 5.355991 32 H 2.099207 2.151593 6.380464 9.735635 1.080589 33 H 3.230348 2.149850 6.130037 12.292413 3.149119 34 H 3.184533 4.939139 1.996277 8.188127 4.300777 35 H 5.108034 6.107520 3.321352 10.945044 6.144379 36 H 6.957256 8.965103 3.350487 7.704959 8.263778 37 H 6.952203 9.151549 4.067927 5.637018 8.173022 38 H 8.139235 10.377416 5.836371 3.485727 9.203310 39 H 6.652125 8.716379 4.893908 3.488759 7.522051 40 H 5.146749 7.227798 2.520380 5.649501 6.236629 41 H 4.117571 4.374742 4.992357 10.825819 4.447764 42 H 7.020260 6.016827 8.302766 15.001194 6.959667 43 H 6.640619 5.952187 7.431855 14.707591 6.870624 44 H 3.261986 3.974663 4.036353 10.907617 4.128459 45 H 2.514250 4.194641 2.729280 9.137452 3.750334 46 H 5.575820 6.859390 2.970291 9.616394 6.573427 47 H 6.619101 7.851084 3.465972 10.531818 7.694374 48 H 6.029992 6.829788 4.171016 11.311890 6.892305 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336124 1.550191 0.000000 14 C 4.756162 2.548379 1.560126 0.000000 15 C 5.825253 3.914305 2.550550 1.534563 0.000000 16 C 5.433256 2.956444 2.519247 1.506547 2.483371 17 C 7.214480 4.761997 4.812062 3.914128 4.678559 18 C 6.674035 4.354096 4.270817 3.670323 4.345709 19 C 10.400492 8.933178 8.942117 8.924770 9.257281 20 C 7.397374 5.332084 5.290030 4.937467 5.477215 21 C 8.384955 6.363273 6.525774 6.143776 6.767195 22 C 9.270167 7.443661 7.596316 7.343463 7.881417 23 C 9.271414 7.635734 7.632741 7.538686 7.920483 24 C 8.389130 6.804411 6.612773 6.601524 6.860785 25 C 7.406325 5.607204 5.355488 5.238496 5.550059 26 C 3.204735 2.505951 1.524018 2.531182 3.008091 27 C 3.581204 3.566357 2.536461 3.624468 3.678046 28 C 4.212656 4.696450 3.806789 4.770070 4.688066 29 C 4.522283 5.052050 4.347542 5.121792 5.142004 30 C 4.224762 4.366846 3.843047 4.414747 4.684280 31 C 3.570048 3.090482 2.553975 3.112022 3.646438 32 H 3.131142 4.457894 5.180799 6.613881 7.562445 33 H 1.081540 2.859106 3.531486 4.813187 5.838029 34 H 4.318438 2.635004 1.931290 2.521938 3.087164 35 H 4.885359 2.765284 2.165575 1.093144 2.160361 36 H 8.138219 5.719115 5.870137 4.950113 5.679512 37 H 8.620211 6.508319 6.806841 6.303687 7.044446 38 H 10.108655 8.302804 8.556076 8.275108 8.863060 39 H 8.643920 7.270260 6.963154 7.082443 7.203627 40 H 6.853406 5.127480 4.643994 4.613826 4.771968 41 H 3.884448 3.816379 2.738217 3.875898 3.821548 42 H 5.345792 6.096884 5.430437 6.173879 6.111704 43 H 4.883284 5.043548 4.687997 5.084985 5.401479 44 H 2.742178 1.091383 2.188266 2.814225 4.237459 45 H 3.313248 1.091540 2.178847 2.763493 4.186621 46 H 5.991909 4.195690 2.767956 2.164035 1.091870 47 H 6.786325 4.711888 3.502371 2.170383 1.092123 48 H 5.787550 4.240166 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609432 5.703029 0.000000 20 C 3.595594 2.535451 1.474347 4.228777 0.000000 21 C 4.715897 3.025205 2.502091 3.721551 1.400788 22 C 5.972974 4.402922 3.774321 2.455155 2.420963 23 C 6.315768 5.196214 4.264613 1.438428 2.790350 24 C 5.539449 4.938572 3.764853 2.455697 2.420779 25 C 4.155191 3.758078 2.486972 3.723077 1.400146 26 C 3.861145 6.236689 5.761376 10.327929 6.781748 27 C 4.888405 7.255706 6.591162 10.609826 7.425899 28 C 6.138534 8.540382 7.941086 11.958254 8.807415 29 C 6.574915 8.973695 8.563276 12.979126 9.578877 30 C 5.853509 8.176284 7.947075 12.757359 9.094503 31 C 4.505103 6.810743 6.585073 11.495751 7.753090 32 H 6.788908 8.019761 7.120534 8.983448 7.223157 33 H 5.690464 7.598476 7.197696 11.301031 8.072312 34 H 2.504677 4.260980 3.244869 7.134556 3.842400 35 H 2.120530 4.257472 4.328010 9.804904 5.703336 36 H 3.489344 1.079789 2.209215 6.600770 2.935606 37 H 4.817797 2.736310 2.724473 4.588992 2.160332 38 H 6.862295 5.069989 4.650050 2.672326 3.405782 39 H 6.185074 5.878849 4.636388 2.673430 3.405573 40 H 3.774795 4.025600 2.684694 4.598868 2.150006 41 H 4.927422 7.185817 6.345006 9.879717 6.994626 42 H 7.640293 10.040525 9.641592 14.004912 10.652589 43 H 6.486265 8.714665 8.629124 13.629437 9.850484 44 H 3.346451 5.072571 4.942860 9.818264 6.063575 45 H 2.568046 3.920121 3.501872 8.053059 4.426058 46 H 2.756480 4.792949 4.176456 8.557162 5.071392 47 H 2.695909 4.495555 4.397020 9.427602 5.582288 48 H 3.437556 5.712115 5.400464 10.232187 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416580 2.791421 2.407781 1.387011 0.000000 26 C 8.040659 9.090388 9.055528 7.963816 6.747971 27 C 8.745413 9.665205 9.434388 8.229415 7.135646 28 C 10.127253 11.051324 10.803421 9.580428 8.506741 29 C 10.857442 11.880540 11.761680 10.597263 9.443569 30 C 10.304840 11.425008 11.467211 10.398911 9.160033 31 C 8.941169 10.082221 10.179489 9.159725 7.891858 32 H 8.018146 8.471297 8.183238 7.399640 6.885410 33 H 9.083792 10.056219 10.119587 9.224147 8.159460 34 H 5.164911 6.049805 5.881152 4.765415 3.585554 35 H 6.797238 8.069109 8.395335 7.546504 6.170289 36 H 2.925409 4.245393 5.260438 5.277694 4.281529 37 H 1.084764 2.136120 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875415 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875193 3.392713 2.145908 1.083809 41 H 8.335576 9.140755 8.776161 7.516103 6.523488 42 H 11.936936 12.950544 12.805810 11.622160 10.488519 43 H 11.010310 12.182503 12.310677 11.291770 10.020953 44 H 7.008372 8.169308 8.490672 7.734511 6.499910 45 H 5.359800 6.452272 6.740494 6.028830 4.845804 46 H 6.428532 7.414041 7.283376 6.127372 4.895891 47 H 6.782558 7.935632 8.076642 7.110045 5.797917 48 H 7.827477 8.928377 8.918391 7.807359 6.525337 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544935 5.476065 6.264546 7.038991 7.092990 33 H 3.034772 3.512248 3.880202 3.869197 3.431270 34 H 3.200381 3.616126 5.002242 5.883805 5.639676 35 H 2.741193 4.020848 4.968504 5.019576 4.063758 36 H 7.287584 8.329534 9.607633 10.007334 9.163352 37 H 8.326140 9.169440 10.532921 11.146707 10.470464 38 H 10.063581 10.683289 12.069458 12.867094 12.364949 39 H 8.202654 8.286461 9.589928 10.701428 10.643090 40 H 5.939746 6.211853 7.563645 8.552664 8.362226 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741296 3.983134 4.909233 4.960298 4.027788 45 H 3.456949 4.471118 5.687874 6.111808 5.415213 46 H 3.349243 3.698019 4.806157 5.522561 5.295049 47 H 4.008991 4.733384 5.660671 5.994462 5.439578 48 H 2.668671 3.179047 3.942081 4.286190 3.916996 31 32 33 34 35 31 C 0.000000 32 H 6.393508 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928642 4.897640 0.000000 35 H 2.794237 7.125438 4.732070 3.525409 0.000000 36 H 7.802133 8.839821 8.525071 5.301004 5.200431 37 H 9.088689 8.481761 9.249853 5.693101 6.803297 38 H 11.008814 9.237561 10.896806 7.073203 8.938350 39 H 9.476026 7.437450 9.508644 5.044884 8.090171 40 H 7.149992 6.495971 7.571551 2.796057 5.628830 41 H 3.371673 5.128943 4.093357 3.183357 4.515386 42 H 3.388311 7.799613 4.631011 6.936517 6.026707 43 H 2.134222 7.888182 3.953957 6.557564 4.531534 44 H 2.794350 5.163902 2.704176 3.625318 2.586072 45 H 4.097225 4.597393 3.802845 2.518765 3.093411 46 H 4.291459 7.307745 6.166805 2.638709 3.062679 47 H 4.444620 8.538650 6.761843 3.911811 2.516203 48 H 3.115894 7.775887 5.644748 3.736530 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307159 0.000000 38 H 4.710534 2.465335 0.000000 39 H 6.291972 4.959198 4.300407 0.000000 40 H 4.750662 4.297057 4.959205 2.480371 0.000000 41 H 8.262567 8.872431 10.181853 7.468356 5.552202 42 H 11.069567 12.229819 13.941340 11.687562 9.578365 43 H 9.649601 11.089963 13.089044 11.590411 9.267679 44 H 5.959329 7.005755 8.971373 8.263957 6.072704 45 H 4.826640 5.467039 7.273272 6.602130 4.537975 46 H 5.805927 6.864285 8.441827 6.355397 4.010042 47 H 5.389035 6.971782 8.869929 7.526426 5.130901 48 H 6.710896 8.106934 9.920514 8.073309 5.681909 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476709 5.957373 4.500017 0.000000 45 H 4.551780 7.167041 6.063526 1.778651 0.000000 46 H 3.526541 6.486290 6.131778 4.755637 4.373541 47 H 4.898591 6.915767 6.024324 4.920832 4.846714 48 H 3.518237 5.189460 4.628729 4.444694 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363022 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460504974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000023 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3234 490. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000089 -0.000003716 -0.000001684 2 9 -0.000001106 -0.000001549 -0.000000370 3 9 0.000001598 0.000003768 0.000001254 4 8 0.000000592 0.000001312 0.000000075 5 7 -0.000002194 0.000001011 0.000001142 6 7 -0.000002687 0.000001588 0.000001719 7 7 -0.000003757 0.000002891 0.000002332 8 7 0.000000546 -0.000001213 -0.000000921 9 7 0.000001134 0.000001353 0.000000184 10 6 -0.000003281 0.000002576 0.000002285 11 6 -0.000002957 0.000001655 0.000001616 12 6 -0.000001796 -0.000000147 0.000000466 13 6 0.000000217 -0.000000100 -0.000000189 14 6 0.000000525 -0.000001340 -0.000000921 15 6 0.000002438 -0.000000952 -0.000001304 16 6 0.000000565 -0.000001885 -0.000000980 17 6 -0.000000252 -0.000003408 -0.000001525 18 6 0.000000367 -0.000001737 -0.000001245 19 6 0.000001247 0.000000541 0.000000161 20 6 0.000000529 -0.000001329 -0.000000552 21 6 -0.000000060 -0.000001896 -0.000000565 22 6 0.000000069 -0.000001262 -0.000000615 23 6 0.000000720 0.000000179 -0.000000256 24 6 0.000001636 0.000000659 -0.000000164 25 6 0.000001479 -0.000000034 -0.000000613 26 6 0.000000229 0.000000624 0.000000252 27 6 0.000000541 0.000002072 0.000000784 28 6 0.000001060 0.000002376 0.000000954 29 6 0.000000395 0.000001620 0.000000641 30 6 -0.000000378 0.000000375 0.000000208 31 6 -0.000000076 -0.000000399 0.000000190 32 1 -0.000003454 0.000003571 0.000002820 33 1 -0.000003036 0.000001057 0.000001612 34 1 0.000000706 0.000000618 0.000000231 35 1 0.000000236 -0.000002192 -0.000001055 36 1 -0.000000148 -0.000004225 -0.000001929 37 1 -0.000000616 -0.000002982 -0.000001247 38 1 -0.000000340 -0.000001805 -0.000000771 39 1 0.000002092 0.000001782 0.000000155 40 1 0.000001774 0.000000630 -0.000000307 41 1 0.000001208 0.000002619 0.000000819 42 1 0.000000519 0.000002113 0.000000762 43 1 -0.000000735 -0.000000355 0.000000012 44 1 -0.000002206 -0.000001086 0.000000282 45 1 -0.000001848 -0.000000673 0.000000188 46 1 0.000002889 -0.000000170 -0.000000999 47 1 0.000002958 -0.000001911 -0.000001852 48 1 0.000002571 -0.000000626 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001585 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 0.000000095 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 105 108 110 112 201 DE= 1.86D-11 DEPred=-1.89D-11 R=-9.87D-01 Trust test=-9.87D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00190 0.00222 0.00413 0.00461 0.00483 Eigenvalues --- 0.00737 0.00980 0.01016 0.01495 0.01631 Eigenvalues --- 0.01716 0.01829 0.01902 0.02042 0.02107 Eigenvalues --- 0.02150 0.02155 0.02183 0.02191 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02239 0.02258 Eigenvalues --- 0.02271 0.02287 0.02301 0.02389 0.02508 Eigenvalues --- 0.02529 0.02877 0.03557 0.04533 0.04671 Eigenvalues --- 0.04936 0.05172 0.05357 0.05547 0.05585 Eigenvalues --- 0.05681 0.05930 0.06661 0.06963 0.07410 Eigenvalues --- 0.08109 0.08537 0.08990 0.09586 0.12395 Eigenvalues --- 0.15062 0.15413 0.15682 0.15786 0.15909 Eigenvalues --- 0.15953 0.15971 0.15997 0.16001 0.16008 Eigenvalues --- 0.16017 0.16028 0.16181 0.17106 0.17958 Eigenvalues --- 0.18808 0.19989 0.20902 0.22009 0.22129 Eigenvalues --- 0.22803 0.22870 0.23255 0.24101 0.24189 Eigenvalues --- 0.24501 0.24558 0.24721 0.24918 0.25016 Eigenvalues --- 0.25322 0.25837 0.26069 0.26820 0.28309 Eigenvalues --- 0.28886 0.29896 0.29994 0.30532 0.32293 Eigenvalues --- 0.33377 0.33904 0.34275 0.34538 0.34591 Eigenvalues --- 0.34690 0.34819 0.35140 0.35312 0.35441 Eigenvalues --- 0.35497 0.35514 0.35573 0.35596 0.35675 Eigenvalues --- 0.35761 0.35974 0.36296 0.36548 0.36882 Eigenvalues --- 0.39168 0.40647 0.42143 0.42621 0.43377 Eigenvalues --- 0.44049 0.44949 0.45646 0.45858 0.46262 Eigenvalues --- 0.46956 0.47119 0.47316 0.47879 0.48132 Eigenvalues --- 0.48969 0.49317 0.50905 0.52002 0.53381 Eigenvalues --- 0.53782 0.54297 0.55927 0.60185 0.64454 Eigenvalues --- 0.66281 0.70699 1.30069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.19139030D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89912108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 -0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05505 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00000 0.00000 3.12135 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 0.00000 0.00000 -3.11142 D5 1.21177 0.00000 0.00000 -0.00000 -0.00000 1.21177 D6 -0.90988 0.00000 0.00000 -0.00000 -0.00000 -0.90989 D7 -3.00710 -0.00000 0.00000 -0.00000 -0.00000 -3.00711 D8 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 -0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D12 -3.07727 -0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 0.00000 0.00000 -0.00000 -0.00000 0.07166 D14 -1.57959 0.00000 0.00000 0.00002 0.00002 -1.57957 D15 2.56551 0.00000 0.00000 0.00002 0.00002 2.56553 D16 0.51205 0.00000 0.00000 0.00002 0.00002 0.51207 D17 1.48215 0.00000 0.00000 0.00002 0.00002 1.48217 D18 -0.65594 0.00000 0.00000 0.00002 0.00002 -0.65591 D19 -2.70939 0.00000 0.00000 0.00002 0.00002 -2.70937 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00152 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12794 -0.00000 0.00000 -0.00000 -0.00000 -3.12794 D28 0.01235 0.00000 0.00000 0.00000 0.00000 0.01236 D29 3.14047 0.00000 0.00000 0.00000 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0.00697 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 0.00000 0.00000 0.00000 -3.11559 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D90 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D91 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D92 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D93 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D95 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D96 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 0.00000 0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 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=-3.196498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962874 7.941673 6.658595 2 9 0 -2.021695 10.798225 2.891784 3 9 0 2.340152 9.548748 -0.065745 4 8 0 1.107779 8.410809 4.429559 5 7 0 1.137128 11.162253 5.060786 6 7 0 2.176250 10.890416 5.875294 7 7 0 2.718763 12.534274 4.423067 8 7 0 -0.480997 7.355514 6.489421 9 7 0 3.709332 4.232335 12.048014 10 6 0 3.097583 11.737411 5.457421 11 6 0 1.479992 12.138110 4.199632 12 6 0 -0.086315 10.389867 5.134536 13 6 0 -0.045581 9.171310 4.177168 14 6 0 -1.328655 8.303236 4.362004 15 6 0 -1.298326 7.074215 3.443597 16 6 0 -1.460457 7.856829 5.794845 17 6 0 -2.194793 7.253660 8.031963 18 6 0 -0.875203 7.013572 7.768236 19 6 0 2.936695 4.705275 11.327131 20 6 0 0.108123 6.427773 8.697544 21 6 0 -0.141871 6.379961 10.075014 22 6 0 0.780136 5.813306 10.940731 23 6 0 1.975532 5.291978 10.432134 24 6 0 2.241578 5.342724 9.059771 25 6 0 1.310161 5.908451 8.201742 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169645 9.361767 1.958929 28 6 0 1.256981 9.855257 0.666159 29 6 0 0.273912 10.652381 0.102187 30 6 0 -0.842610 10.962900 0.872027 31 6 0 -0.929581 10.468180 2.162359 32 1 0 4.074032 11.786686 5.917628 33 1 0 0.802443 12.521188 3.448695 34 1 0 0.991275 7.991007 5.300421 35 1 0 -2.195760 8.921226 4.114657 36 1 0 -2.751488 7.047841 8.934001 37 1 0 -1.055133 6.803909 10.478664 38 1 0 0.585969 5.779329 12.006702 39 1 0 3.170544 4.938155 8.674149 40 1 0 1.505557 5.945736 7.136344 41 1 0 1.963369 8.748343 2.365250 42 1 0 0.385675 11.017525 -0.911559 43 1 0 -1.644743 11.582286 0.488377 44 1 0 -0.932467 11.037365 4.898128 45 1 0 -0.174722 10.048378 6.167507 46 1 0 -0.407994 6.477763 3.652723 47 1 0 -2.184023 6.456666 3.607626 48 1 0 -1.277971 7.380595 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820225 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664644 4.225886 4.798062 0.000000 5 N 5.452994 3.849058 5.507449 2.823075 0.000000 6 N 5.976557 5.150978 6.092855 3.062716 1.347996 7 N 7.640064 5.275475 5.404271 4.426994 2.188767 8 N 2.555762 5.212390 7.465879 2.807292 4.376139 9 N 9.344697 12.640891 13.299701 9.070203 10.171595 10 C 7.251178 5.802720 5.989099 4.010249 2.081228 11 C 6.587537 3.970840 5.063409 3.752890 1.345897 12 C 4.073205 2.990383 5.799840 2.416511 1.448734 13 C 4.022447 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883571 2.439743 3.839578 15 C 3.722824 3.833537 5.628260 2.923687 5.025813 16 C 1.735085 4.170679 7.187053 2.960867 4.267565 17 C 1.717396 6.246227 9.560650 5.022280 5.933523 18 C 2.539891 6.278362 8.839507 4.126894 5.347085 19 C 8.189897 11.526697 12.394059 8.040673 9.175952 20 C 3.985000 7.572570 9.566486 4.811179 6.058066 21 C 4.697756 8.640230 10.910391 6.128387 7.046178 22 C 6.072623 9.873460 11.727305 7.017815 7.956910 23 C 6.756355 10.156449 11.333953 6.819898 8.000902 24 C 6.293370 9.272651 10.048651 5.668996 7.146930 25 C 4.977360 7.950270 9.091973 4.531238 6.123559 26 C 5.238769 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648047 3.586687 28 C 7.574845 4.073367 1.342717 4.033841 4.586432 29 C 7.798153 3.615651 2.348522 4.944302 5.058934 30 C 6.863504 2.344520 3.606829 4.793038 4.637327 31 C 5.543794 1.354143 4.062138 3.677473 3.626831 32 H 8.053024 6.876822 6.619325 4.733873 3.122419 33 H 6.741885 3.354773 4.852962 4.236807 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183631 35 H 2.831892 2.246963 6.200326 3.357538 4.126198 36 H 2.453792 7.148872 10.638363 6.086183 6.859411 37 H 4.418926 8.628415 11.412566 6.622083 7.290718 38 H 6.772907 10.727114 12.768307 8.038040 8.804851 39 H 7.120561 9.733217 9.916293 5.859256 7.478674 40 H 4.917203 7.348771 8.096192 3.682594 5.626342 41 H 6.584178 4.512205 2.586957 2.259941 3.711543 42 H 8.830678 4.506544 2.587024 5.986981 6.021174 43 H 7.284444 2.556015 4.507962 5.759128 5.368628 44 H 4.099403 2.295435 6.129115 3.358713 2.079730 45 H 3.528903 3.834572 6.740004 2.710517 2.046094 46 H 4.207815 4.674340 5.550699 2.576375 5.129766 47 H 3.481417 4.403171 6.597180 3.915381 5.940056 48 H 4.618347 3.532674 4.883502 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464711 6.428674 0.000000 9 N 9.207760 11.315619 7.629617 0.000000 10 C 1.319421 1.359553 5.750850 10.006814 0.000000 11 C 2.202126 1.319630 5.653480 11.360825 2.087868 12 C 2.432790 3.601824 3.346459 10.005913 3.472366 13 C 3.282604 4.360229 2.972072 10.022128 4.254809 14 C 4.611714 5.855511 2.478428 10.051283 5.708333 15 C 5.705192 6.848986 3.166102 10.353208 6.717506 16 C 4.736534 6.420759 1.301190 8.886270 5.995706 17 C 6.081384 8.065486 2.308009 7.753435 7.398752 18 C 5.284365 7.388160 1.381191 6.860739 6.590716 19 C 8.279902 10.440634 6.489054 1.157718 9.161349 20 C 5.670752 7.897845 2.466489 5.386493 6.901270 21 C 6.584492 8.831948 3.731378 4.830817 7.779363 22 C 7.306492 9.560839 4.876783 3.507953 8.398349 23 C 7.221329 9.439923 5.083079 2.596146 8.218903 24 C 6.397034 8.570014 4.250933 3.509539 7.389296 25 C 5.566187 7.756551 2.869543 4.833136 6.686026 26 C 3.978685 4.260553 4.437488 11.381270 4.575079 27 C 4.322954 4.305409 5.222550 11.599599 4.647588 28 C 5.389963 4.840278 6.571124 12.929730 5.466855 29 C 6.083117 5.309314 7.227446 13.990064 6.150523 30 C 5.843924 5.269011 6.685739 13.817502 6.095147 31 C 4.859049 4.763398 5.349148 12.575033 5.355971 32 H 2.099207 2.151594 6.380479 9.735649 1.080589 33 H 3.230347 2.149850 6.130042 12.292411 3.149119 34 H 3.184528 4.939155 1.996286 8.188129 4.300782 35 H 5.108036 6.107518 3.321352 10.945043 6.144379 36 H 6.957275 8.965106 3.350487 7.704955 8.263795 37 H 6.952150 9.151483 4.067918 5.637019 8.172966 38 H 8.139188 10.377361 5.836366 3.485727 9.203262 39 H 6.652189 8.716469 4.893915 3.488759 7.522137 40 H 5.146837 7.227903 2.520392 5.649502 6.236731 41 H 4.117548 4.374758 4.992363 10.825832 4.447751 42 H 7.020234 6.016815 8.302768 15.001201 6.959640 43 H 6.640599 5.952164 7.431853 14.707587 6.870598 44 H 3.261989 3.974658 4.036343 10.907594 4.128459 45 H 2.514257 4.194641 2.729276 9.137428 3.750338 46 H 5.575809 6.859400 2.970292 9.616404 6.573424 47 H 6.619096 7.851088 3.465973 10.531829 7.694372 48 H 6.029978 6.829788 4.171016 11.311898 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548381 1.560126 0.000000 15 C 5.825262 3.914307 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214476 4.761991 4.812061 3.914129 4.678564 18 C 6.674037 4.354089 4.270816 3.670323 4.345712 19 C 10.400494 8.933163 8.942114 8.924770 9.257288 20 C 7.397377 5.332074 5.290029 4.937468 5.477220 21 C 8.384917 6.363234 6.525755 6.143771 6.767205 22 C 9.270133 7.443624 7.596300 7.343459 7.881428 23 C 9.271417 7.635720 7.632739 7.538687 7.920490 24 C 8.389174 6.804426 6.612789 6.601531 6.860787 25 C 7.406374 5.607226 5.355508 5.238504 5.550059 26 C 3.204742 2.505951 1.524018 2.531182 3.008093 27 C 3.581222 3.566357 2.536460 3.624466 3.678044 28 C 4.212670 4.696451 3.806789 4.770069 4.688065 29 C 4.522286 5.052050 4.347542 5.121791 5.142005 30 C 4.224755 4.366845 3.843047 4.414747 4.684283 31 C 3.570041 3.090480 2.553975 3.112022 3.646442 32 H 3.131142 4.457894 5.180792 6.613880 7.562436 33 H 1.081539 2.859104 3.531501 4.813193 5.838044 34 H 4.318455 2.635005 1.931290 2.521941 3.087163 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138213 5.719110 5.870137 4.950114 5.679517 37 H 8.620139 6.508256 6.806807 6.303675 7.044457 38 H 10.108597 8.302752 8.556050 8.275101 8.863074 39 H 8.643994 7.270292 6.963181 7.082454 7.203626 40 H 6.853497 5.127532 4.644036 4.613840 4.771960 41 H 3.884474 3.816380 2.738217 3.875896 3.821543 42 H 5.345794 6.096885 5.430437 6.173878 6.111705 43 H 4.883270 5.043547 4.687997 5.084985 5.401484 44 H 2.742170 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763498 4.186623 46 H 5.991923 4.195689 2.767956 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787557 4.240167 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723077 1.400146 26 C 3.861145 6.236687 5.761376 10.327930 6.781749 27 C 4.888406 7.255708 6.591165 10.609834 7.425905 28 C 6.138535 8.540382 7.941089 11.958264 8.807421 29 C 6.574914 8.973692 8.563276 12.979131 9.578880 30 C 5.853507 8.176279 7.947071 12.757359 9.094502 31 C 4.505101 6.810738 6.585069 11.495748 7.753087 32 H 6.788918 8.019782 7.120554 8.983465 7.223179 33 H 5.690463 7.598462 7.197691 11.301030 8.072310 34 H 2.504685 4.260990 3.244877 7.134559 3.842408 35 H 2.120529 4.257472 4.328009 9.804903 5.703336 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817789 2.736320 2.724473 4.588993 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636389 2.673430 3.405574 40 H 3.774802 4.025592 2.684693 4.598869 2.150006 41 H 4.927423 7.185821 6.345012 9.879730 6.994636 42 H 7.640292 10.040522 9.641592 14.004919 10.652592 43 H 6.486262 8.714657 8.629119 13.629433 9.850480 44 H 3.346443 5.072555 4.942844 9.818242 6.063557 45 H 2.568049 3.920119 3.501864 8.053036 4.426044 46 H 2.756481 4.792954 4.176460 8.557172 5.071399 47 H 2.695910 4.495561 4.397025 9.427613 5.582296 48 H 3.437557 5.712118 5.400467 10.232194 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090374 9.055529 7.963836 6.747993 27 C 8.745402 9.665197 9.434396 8.229441 7.135673 28 C 10.127242 11.051316 10.803430 9.580455 8.506769 29 C 10.857426 11.880527 11.761685 10.597286 9.443594 30 C 10.304820 11.424990 11.467210 10.398930 9.160054 31 C 8.941148 10.082202 10.179485 9.159741 7.891876 32 H 8.018127 8.471279 8.183257 7.399702 6.885478 33 H 9.083748 10.056181 10.119586 9.224187 8.159504 34 H 5.164903 6.049798 5.881156 4.765435 3.585580 35 H 6.797231 8.069102 8.395334 7.546510 6.170296 36 H 2.925418 4.245398 5.260434 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335570 9.140752 8.776173 7.516133 6.523519 42 H 11.936921 12.950532 12.805816 11.622185 10.488544 43 H 11.010287 12.182482 12.310673 11.291786 10.020971 44 H 7.008324 8.169263 8.490651 7.734519 6.499923 45 H 5.359754 6.452228 6.740473 6.028837 4.845821 46 H 6.428546 7.414054 7.283384 6.127374 4.895890 47 H 6.782579 7.935652 8.076652 7.110042 5.797910 48 H 7.827485 8.928385 8.918397 7.807363 6.525338 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544914 5.476038 6.264513 7.038957 7.092960 33 H 3.034795 3.512290 3.880244 3.869224 3.431279 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020844 4.968499 5.019570 4.063753 36 H 7.287583 8.329535 9.607634 10.007332 9.163347 37 H 8.326107 9.169414 10.532894 11.146675 10.470426 38 H 10.063556 10.683271 12.069440 12.867070 12.364919 39 H 8.202687 8.286502 9.589970 10.701466 10.643122 40 H 5.939789 6.211901 7.563692 8.552708 8.362265 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909239 4.960303 4.027791 45 H 3.456949 4.471117 5.687873 6.111808 5.415213 46 H 3.349248 3.698021 4.806161 5.522566 5.295056 47 H 4.008992 4.733381 5.660668 5.994461 5.439580 48 H 2.668672 3.179042 3.942077 4.286191 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978155 4.163943 0.000000 34 H 4.435483 4.928643 4.897661 0.000000 35 H 2.794234 7.125438 4.732066 3.525413 0.000000 36 H 7.802128 8.839846 8.525053 5.301013 5.200432 37 H 9.088650 8.481712 9.249774 5.693082 6.803282 38 H 11.008783 9.237519 10.896743 7.073189 8.938340 39 H 9.476055 7.437545 9.508715 5.044914 8.090182 40 H 7.150029 6.496077 7.571637 2.796110 5.628844 41 H 3.371672 5.128919 4.093405 3.183356 4.515382 42 H 3.388311 7.799576 4.631038 6.936517 6.026701 43 H 2.134222 7.888152 3.953953 6.557564 4.531530 44 H 2.794353 5.163903 2.704163 3.625317 2.586074 45 H 4.097225 4.597398 3.802838 2.518762 3.093422 46 H 4.291465 7.307737 6.166828 2.638706 3.062679 47 H 4.444622 8.538646 6.761853 3.911812 2.516202 48 H 3.115900 7.775870 5.644767 3.736526 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872410 10.181841 7.468401 5.552254 42 H 11.069564 12.229786 13.941316 11.687602 9.578409 43 H 9.649593 11.089922 13.089011 11.590442 9.267715 44 H 5.959313 7.005682 8.971311 8.263982 6.072747 45 H 4.826638 5.466971 7.273213 6.602154 4.538023 46 H 5.805932 6.864301 8.441844 6.355395 4.010030 47 H 5.389042 6.971810 8.869956 7.526415 5.130877 48 H 6.710901 8.106941 9.920524 8.073312 5.681906 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551778 7.167041 6.063527 1.778650 0.000000 46 H 3.526540 6.486296 6.131786 4.755636 4.373539 47 H 4.898586 6.915766 6.024327 4.920832 4.846718 48 H 3.518228 5.189461 4.628736 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457931040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000043 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2399 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000055 -0.000003551 -0.000001754 2 9 -0.000001052 -0.000001513 -0.000000418 3 9 0.000001629 0.000003769 0.000001231 4 8 0.000000609 0.000001044 0.000000354 5 7 -0.000002528 0.000001020 0.000001268 6 7 -0.000002527 0.000001656 0.000001671 7 7 -0.000003356 0.000002640 0.000002420 8 7 0.000000543 -0.000000981 -0.000000779 9 7 0.000001065 0.000001319 0.000000131 10 6 -0.000003365 0.000002892 0.000002230 11 6 -0.000002959 0.000001450 0.000001833 12 6 -0.000001716 -0.000000563 0.000000344 13 6 -0.000000220 0.000000268 -0.000000019 14 6 0.000000815 -0.000001350 -0.000000776 15 6 0.000002444 -0.000000958 -0.000001154 16 6 0.000000604 -0.000002119 -0.000001105 17 6 0.000000062 -0.000003414 -0.000001669 18 6 0.000000497 -0.000002009 -0.000000941 19 6 0.000001279 0.000000622 0.000000177 20 6 0.000000684 -0.000001263 -0.000000803 21 6 -0.000000005 -0.000001996 -0.000001086 22 6 0.000000195 -0.000001311 -0.000000751 23 6 0.000000799 0.000000090 -0.000000334 24 6 0.000001400 0.000000784 -0.000000031 25 6 0.000001186 0.000000192 -0.000000294 26 6 0.000000142 0.000000525 0.000000304 27 6 0.000000930 0.000001914 0.000000603 28 6 0.000000757 0.000002501 0.000000972 29 6 0.000000502 0.000001655 0.000000579 30 6 -0.000000251 0.000000259 0.000000246 31 6 -0.000000503 -0.000000145 0.000000043 32 1 -0.000003522 0.000003612 0.000002776 33 1 -0.000003066 0.000001148 0.000001425 34 1 0.000000631 0.000000724 0.000000154 35 1 0.000000220 -0.000002061 -0.000001060 36 1 -0.000000166 -0.000004198 -0.000001935 37 1 -0.000000684 -0.000002993 -0.000001194 38 1 -0.000000334 -0.000001860 -0.000000738 39 1 0.000002068 0.000001809 0.000000211 40 1 0.000001782 0.000000636 -0.000000269 41 1 0.000001262 0.000002631 0.000000835 42 1 0.000000495 0.000002078 0.000000863 43 1 -0.000000710 -0.000000401 0.000000041 44 1 -0.000002276 -0.000001054 0.000000165 45 1 -0.000001786 -0.000000731 0.000000274 46 1 0.000002868 -0.000000155 -0.000001027 47 1 0.000002902 -0.000001967 -0.000001861 48 1 0.000002601 -0.000000646 -0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004198 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000043 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 105 108 110 112 202 DE= -5.28D-11 DEPred=-3.20D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00192 0.00223 0.00417 0.00459 0.00495 Eigenvalues --- 0.00733 0.00982 0.01014 0.01491 0.01627 Eigenvalues --- 0.01716 0.01830 0.01903 0.02043 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02204 Eigenvalues --- 0.02210 0.02219 0.02233 0.02239 0.02258 Eigenvalues --- 0.02271 0.02287 0.02300 0.02390 0.02506 Eigenvalues --- 0.02525 0.02881 0.03555 0.04527 0.04668 Eigenvalues --- 0.04934 0.05165 0.05375 0.05566 0.05602 Eigenvalues --- 0.05684 0.05934 0.06670 0.06955 0.07405 Eigenvalues --- 0.08096 0.08519 0.08943 0.09591 0.12406 Eigenvalues --- 0.15071 0.15415 0.15673 0.15787 0.15909 Eigenvalues --- 0.15951 0.15971 0.15997 0.16002 0.16008 Eigenvalues --- 0.16018 0.16028 0.16181 0.17105 0.17947 Eigenvalues --- 0.18805 0.20002 0.20891 0.22009 0.22134 Eigenvalues --- 0.22796 0.22857 0.23253 0.24081 0.24179 Eigenvalues --- 0.24510 0.24556 0.24722 0.24921 0.25008 Eigenvalues --- 0.25310 0.25836 0.26078 0.26811 0.28334 Eigenvalues --- 0.28903 0.29900 0.29997 0.30523 0.32247 Eigenvalues --- 0.33194 0.33805 0.34244 0.34543 0.34589 Eigenvalues --- 0.34684 0.34799 0.35135 0.35313 0.35439 Eigenvalues --- 0.35499 0.35513 0.35573 0.35595 0.35676 Eigenvalues --- 0.35759 0.35972 0.36266 0.36470 0.36855 Eigenvalues --- 0.39036 0.40552 0.42093 0.42642 0.43377 Eigenvalues --- 0.43957 0.44824 0.45643 0.45861 0.46264 Eigenvalues --- 0.46863 0.47101 0.47310 0.47850 0.48109 Eigenvalues --- 0.48868 0.49315 0.50902 0.51963 0.53387 Eigenvalues --- 0.53618 0.54185 0.55922 0.60214 0.64482 Eigenvalues --- 0.66273 0.70249 1.30141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.09599224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92343183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.346379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962875 7.941675 6.658598 2 9 0 -2.021697 10.798225 2.891781 3 9 0 2.340152 9.548746 -0.065744 4 8 0 1.107776 8.410810 4.429559 5 7 0 1.137129 11.162253 5.060785 6 7 0 2.176246 10.890419 5.875301 7 7 0 2.718774 12.534261 4.423061 8 7 0 -0.480997 7.355518 6.489424 9 7 0 3.709334 4.232334 12.048012 10 6 0 3.097584 11.737406 5.457425 11 6 0 1.480002 12.138100 4.199624 12 6 0 -0.086316 10.389870 5.134535 13 6 0 -0.045583 9.171311 4.177168 14 6 0 -1.328657 8.303239 4.362006 15 6 0 -1.298331 7.074218 3.443599 16 6 0 -1.460457 7.856832 5.794847 17 6 0 -2.194793 7.253660 8.031965 18 6 0 -0.875203 7.013574 7.768238 19 6 0 2.936698 4.705274 11.327129 20 6 0 0.108123 6.427775 8.697544 21 6 0 -0.141877 6.379947 10.075013 22 6 0 0.780131 5.813291 10.940729 23 6 0 1.975534 5.291979 10.432133 24 6 0 2.241587 5.342741 9.059772 25 6 0 1.310168 5.908469 8.201744 26 6 0 0.055292 9.666600 2.739412 27 6 0 1.169643 9.361766 1.958930 28 6 0 1.256981 9.855256 0.666159 29 6 0 0.273911 10.652379 0.102186 30 6 0 -0.842611 10.962898 0.872025 31 6 0 -0.929583 10.468180 2.162357 32 1 0 4.074031 11.786682 5.917638 33 1 0 0.802459 12.521173 3.448679 34 1 0 0.991273 7.991010 5.300423 35 1 0 -2.195763 8.921230 4.114660 36 1 0 -2.751488 7.047841 8.934003 37 1 0 -1.055145 6.803882 10.478662 38 1 0 0.585958 5.779301 12.006699 39 1 0 3.170558 4.938185 8.674151 40 1 0 1.505570 5.945766 7.136347 41 1 0 1.963368 8.748343 2.365251 42 1 0 0.385675 11.017523 -0.911560 43 1 0 -1.644744 11.582283 0.488373 44 1 0 -0.932467 11.037369 4.898124 45 1 0 -0.174724 10.048382 6.167506 46 1 0 -0.408000 6.477764 3.652725 47 1 0 -2.184029 6.456670 3.607629 48 1 0 -1.277977 7.380597 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452995 3.849062 5.507447 2.823073 0.000000 6 N 5.976554 5.150982 6.092862 3.062720 1.347996 7 N 7.640065 5.275482 5.404260 4.426986 2.188767 8 N 2.555761 5.212391 7.465879 2.807291 4.376136 9 N 9.344697 12.640894 13.299698 9.070203 10.171595 10 C 7.251175 5.802726 5.989101 4.010247 2.081228 11 C 6.587541 3.970846 5.063395 3.752880 1.345897 12 C 4.073207 2.990385 5.799839 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439742 3.839577 15 C 3.722822 3.833535 5.628263 2.923688 5.025812 16 C 1.735085 4.170680 7.187053 2.960866 4.267565 17 C 1.717396 6.246230 9.560650 5.022279 5.933524 18 C 2.539891 6.278365 8.839506 4.126893 5.347084 19 C 8.189898 11.526700 12.394056 8.040673 9.175951 20 C 3.985000 7.572573 9.566485 4.811178 6.058065 21 C 4.697756 8.640238 10.910394 6.128391 7.046189 22 C 6.072623 9.873467 11.727307 7.017819 7.956919 23 C 6.756355 10.156452 11.333950 6.819898 8.000901 24 C 6.293371 9.272648 10.048643 5.668990 7.146918 25 C 4.977361 7.950267 9.091965 4.531231 6.123545 26 C 5.238770 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574846 4.073366 1.342717 4.033840 4.586431 29 C 7.798155 3.615651 2.348522 4.944302 5.058935 30 C 6.863507 2.344520 3.606829 4.793038 4.637330 31 C 5.543796 1.354142 4.062138 3.677473 3.626834 32 H 8.053020 6.876828 6.619331 4.733873 3.122419 33 H 6.741893 3.354780 4.852936 4.236794 2.134843 34 H 4.181190 4.770744 5.748196 0.973760 3.183627 35 H 2.831891 2.246963 6.200329 3.357538 4.126197 36 H 2.453791 7.148875 10.638363 6.086182 6.859412 37 H 4.418925 8.628428 11.412573 6.622092 7.290738 38 H 6.772907 10.727124 12.768312 8.038046 8.804866 39 H 7.120562 9.733211 9.916280 5.859246 7.478654 40 H 4.917204 7.348763 8.096178 3.682578 5.626317 41 H 6.584178 4.512205 2.586957 2.259941 3.711541 42 H 8.830680 4.506544 2.587024 5.986981 6.021175 43 H 7.284447 2.556015 4.507962 5.759128 5.368631 44 H 4.099408 2.295436 6.129112 3.358713 2.079731 45 H 3.528904 3.834572 6.740003 2.710518 2.046093 46 H 4.207813 4.674339 5.550701 2.576377 5.129766 47 H 3.481415 4.403168 6.597183 3.915382 5.940056 48 H 4.618345 3.532671 4.883506 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464707 6.428667 0.000000 9 N 9.207758 11.315612 7.629617 0.000000 10 C 1.319421 1.359553 5.750844 10.006807 0.000000 11 C 2.202126 1.319630 5.653476 11.360821 2.087867 12 C 2.432790 3.601824 3.346459 10.005917 3.472366 13 C 3.282607 4.360226 2.972072 10.022130 4.254809 14 C 4.611714 5.855508 2.478428 10.051284 5.708332 15 C 5.705195 6.848982 3.166103 10.353209 6.717506 16 C 4.736531 6.420756 1.301190 8.886270 5.995703 17 C 6.081381 8.065486 2.308009 7.753436 7.398749 18 C 5.284361 7.388156 1.381191 6.860739 6.590711 19 C 8.279899 10.440626 6.489054 1.157718 9.161342 20 C 5.670747 7.897840 2.466489 5.386493 6.901263 21 C 6.584499 8.831957 3.731379 4.830817 7.779369 22 C 7.306498 9.560845 4.876784 3.507953 8.398353 23 C 7.221325 9.439915 5.083079 2.596146 8.218896 24 C 6.397019 8.569992 4.250932 3.509539 7.389274 25 C 5.566170 7.756528 2.869541 4.833136 6.686004 26 C 3.978691 4.260551 4.437487 11.381270 4.575082 27 C 4.322961 4.305401 5.222549 11.599598 4.647590 28 C 5.389970 4.840271 6.571124 12.929728 5.466859 29 C 6.083124 5.309312 7.227446 13.990063 6.150528 30 C 5.843930 5.269014 6.685740 13.817502 6.095153 31 C 4.859055 4.763401 5.349149 12.575034 5.355977 32 H 2.099207 2.151594 6.380473 9.735639 1.080589 33 H 3.230348 2.149850 6.130039 12.292408 3.149119 34 H 3.184528 4.939145 1.996284 8.188129 4.300777 35 H 5.108035 6.107518 3.321351 10.945044 6.144378 36 H 6.957271 8.965108 3.350487 7.704957 8.263792 37 H 6.952166 9.151504 4.067920 5.637018 8.172982 38 H 8.139200 10.377377 5.836367 3.485727 9.203275 39 H 6.652166 8.716436 4.893914 3.488759 7.522105 40 H 5.146808 7.227866 2.520389 5.649502 6.236696 41 H 4.117554 4.374745 4.992362 10.825830 4.447750 42 H 7.020241 6.016813 8.302768 15.001200 6.959645 43 H 6.640605 5.952170 7.431854 14.707588 6.870605 44 H 3.261987 3.974661 4.036346 10.907599 4.128459 45 H 2.514253 4.194641 2.729276 9.137433 3.750336 46 H 5.575813 6.859395 2.970293 9.616404 6.573424 47 H 6.619098 7.851084 3.465975 10.531830 7.694372 48 H 6.029982 6.829784 4.171017 11.311898 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756164 2.548380 1.560126 0.000000 15 C 5.825257 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956444 2.519248 1.506547 2.483372 17 C 7.214479 4.761994 4.812062 3.914128 4.678562 18 C 6.674037 4.354091 4.270817 3.670323 4.345712 19 C 10.400490 8.933166 8.942115 8.924771 9.257289 20 C 7.397375 5.332077 5.290030 4.937468 5.477220 21 C 8.384928 6.363245 6.525761 6.143772 6.767203 22 C 9.270141 7.443634 7.596305 7.343460 7.881427 23 C 9.271413 7.635723 7.632740 7.538687 7.920490 24 C 8.389157 6.804420 6.612784 6.601530 6.860789 25 C 7.406356 5.607218 5.355503 5.238502 5.550061 26 C 3.204736 2.505950 1.524018 2.531182 3.008093 27 C 3.581210 3.566356 2.536460 3.624467 3.678046 28 C 4.212658 4.696450 3.806789 4.770070 4.688067 29 C 4.522280 5.052050 4.347542 5.121792 5.142006 30 C 4.224754 4.366844 3.843046 4.414747 4.684283 31 C 3.570041 3.090481 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180793 6.613880 7.562437 33 H 1.081539 2.859105 3.531494 4.813190 5.838036 34 H 4.318446 2.635004 1.931290 2.521941 3.087165 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138218 5.719113 5.870138 4.950113 5.679515 37 H 8.620162 6.508275 6.806818 6.303678 7.044454 38 H 10.108613 8.302767 8.556058 8.275103 8.863071 39 H 8.643967 7.270281 6.963173 7.082452 7.203629 40 H 6.853466 5.127515 4.644024 4.613837 4.771965 41 H 3.884459 3.816378 2.738217 3.875898 3.821546 42 H 5.345788 6.096884 5.430437 6.173879 6.111706 43 H 4.883273 5.043547 4.687996 5.084986 5.401483 44 H 2.742174 1.091383 2.188267 2.814224 4.237460 45 H 3.313247 1.091540 2.178847 2.763497 4.186623 46 H 5.991916 4.195690 2.767957 2.164035 1.091870 47 H 6.786327 4.711890 3.502371 2.170383 1.092123 48 H 5.787552 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938569 3.764853 2.455697 2.420779 25 C 4.155194 3.758074 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327930 6.781749 27 C 4.888407 7.255708 6.591165 10.609833 7.425904 28 C 6.138535 8.540383 7.941089 11.958263 8.807420 29 C 6.574915 8.973694 8.563277 12.979130 9.578880 30 C 5.853508 8.176281 7.947073 12.757359 9.094503 31 C 4.505102 6.810740 6.585070 11.495749 7.753088 32 H 6.788914 8.019777 7.120547 8.983455 7.223170 33 H 5.690463 7.598468 7.197693 11.301027 8.072310 34 H 2.504684 4.260988 3.244876 7.134559 3.842407 35 H 2.120529 4.257471 4.328009 9.804904 5.703336 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817791 2.736317 2.724473 4.588993 2.160332 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185079 5.878845 4.636388 2.673430 3.405574 40 H 3.774800 4.025594 2.684694 4.598869 2.150006 41 H 4.927424 7.185821 6.345011 9.879728 6.994634 42 H 7.640293 10.040524 9.641593 14.004918 10.652592 43 H 6.486263 8.714660 8.629121 13.629435 9.850482 44 H 3.346446 5.072561 4.942849 9.818246 6.063562 45 H 2.568049 3.920122 3.501867 8.053040 4.426047 46 H 2.756480 4.792951 4.176460 8.557172 5.071398 47 H 2.695910 4.495559 4.397025 9.427614 5.582296 48 H 3.437557 5.712117 5.400467 10.232195 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040647 9.090378 9.055529 7.963831 6.747987 27 C 8.745406 9.665200 9.434394 8.229434 7.135666 28 C 10.127246 11.051319 10.803429 9.580448 8.506762 29 C 10.857432 11.880531 11.761684 10.597280 9.443587 30 C 10.304826 11.424996 11.467211 10.398925 9.160048 31 C 8.941154 10.082207 10.179487 9.159736 7.891871 32 H 8.018131 8.471282 8.183247 7.399678 6.885453 33 H 9.083762 10.056191 10.119584 9.224172 8.159488 34 H 5.164907 6.049801 5.881155 4.765430 3.585573 35 H 6.797232 8.069104 8.395334 7.546508 6.170294 36 H 2.925416 4.245397 5.260436 5.277687 4.281522 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140754 8.776171 7.516125 6.523511 42 H 11.936926 12.950536 12.805815 11.622178 10.488538 43 H 11.010294 12.182488 12.310674 11.291782 10.020966 44 H 7.008337 8.169275 8.490656 7.734515 6.499918 45 H 5.359767 6.452240 6.740477 6.028832 4.845814 46 H 6.428543 7.414052 7.283384 6.127376 4.895893 47 H 6.782574 7.935649 8.076652 7.110047 5.797916 48 H 7.827484 8.928384 8.918397 7.807364 6.525340 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544920 5.476044 6.264520 7.038965 7.092968 33 H 3.034783 3.512268 3.880221 3.869207 3.431271 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741192 4.020846 4.968501 5.019573 4.063755 36 H 7.287583 8.329536 9.607635 10.007333 9.163349 37 H 8.326117 9.169422 10.532903 11.146685 10.470438 38 H 10.063564 10.683277 12.069446 12.867078 12.364928 39 H 8.202678 8.286491 9.589959 10.701456 10.643113 40 H 5.939777 6.211888 7.563679 8.552696 8.362254 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983136 4.909236 4.960301 4.027790 45 H 3.456949 4.471116 5.687873 6.111807 5.415213 46 H 3.349247 3.698022 4.806162 5.522567 5.295055 47 H 4.008991 4.733383 5.660670 5.994463 5.439579 48 H 2.668671 3.179044 3.942080 4.286192 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393492 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928639 4.897651 0.000000 35 H 2.794235 7.125437 4.732067 3.525413 0.000000 36 H 7.802130 8.839840 8.525062 5.301012 5.200431 37 H 9.088662 8.481727 9.249799 5.693089 6.803286 38 H 11.008792 9.237529 10.896762 7.073194 8.938342 39 H 9.476047 7.437509 9.508689 5.044905 8.090179 40 H 7.150019 6.496040 7.571607 2.796094 5.628840 41 H 3.371672 5.128923 4.093381 3.183356 4.515384 42 H 3.388311 7.799585 4.631021 6.936517 6.026704 43 H 2.134222 7.888161 3.953951 6.557564 4.531532 44 H 2.794352 5.163903 2.704170 3.625317 2.586074 45 H 4.097225 4.597395 3.802842 2.518762 3.093420 46 H 4.291464 7.307738 6.166818 2.638709 3.062679 47 H 4.444621 8.538646 6.761847 3.911814 2.516202 48 H 3.115898 7.775873 5.644756 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307178 0.000000 38 H 4.710542 2.465336 0.000000 39 H 6.291963 4.959199 4.300408 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872418 10.181846 7.468389 5.552240 42 H 11.069566 12.229796 13.941324 11.687591 9.578398 43 H 9.649596 11.089934 13.089021 11.590433 9.267705 44 H 5.959320 7.005703 8.971328 8.263973 6.072733 45 H 4.826641 5.466991 7.273229 6.602144 4.538006 46 H 5.805929 6.864297 8.441841 6.355399 4.010037 47 H 5.389040 6.971802 8.869951 7.526423 5.130888 48 H 6.710899 8.106939 9.920522 8.073314 5.681909 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957376 4.500019 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526543 6.486296 6.131784 4.755637 4.373540 47 H 4.898589 6.915767 6.024326 4.920832 4.846717 48 H 3.518231 5.189462 4.628735 4.444696 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460023565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000010 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2936 902. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000025 -0.000003695 -0.000001725 2 9 -0.000001066 -0.000001535 -0.000000379 3 9 0.000001568 0.000003777 0.000001280 4 8 0.000000603 0.000001107 0.000000311 5 7 -0.000002425 0.000000993 0.000001167 6 7 -0.000002501 0.000001576 0.000001626 7 7 -0.000003681 0.000002755 0.000002431 8 7 0.000000737 -0.000001208 -0.000000725 9 7 0.000001183 0.000001286 0.000000220 10 6 -0.000003212 0.000002763 0.000002330 11 6 -0.000002987 0.000001624 0.000001661 12 6 -0.000001722 -0.000000302 0.000000392 13 6 0.000000002 -0.000000010 0.000000034 14 6 0.000000736 -0.000001316 -0.000000883 15 6 0.000002391 -0.000000998 -0.000001250 16 6 0.000000442 -0.000001856 -0.000001067 17 6 0.000000081 -0.000003355 -0.000001619 18 6 0.000000372 -0.000001921 -0.000001035 19 6 0.000001192 0.000000625 0.000000136 20 6 0.000000540 -0.000001254 -0.000000758 21 6 -0.000000024 -0.000001930 -0.000000916 22 6 0.000000007 -0.000001214 -0.000000614 23 6 0.000000814 0.000000093 -0.000000297 24 6 0.000001496 0.000000730 -0.000000271 25 6 0.000001316 0.000000079 -0.000000390 26 6 0.000000160 0.000000603 0.000000199 27 6 0.000000783 0.000001962 0.000000680 28 6 0.000000977 0.000002427 0.000000872 29 6 0.000000387 0.000001659 0.000000649 30 6 -0.000000292 0.000000303 0.000000226 31 6 -0.000000373 -0.000000227 0.000000035 32 1 -0.000003468 0.000003579 0.000002814 33 1 -0.000003032 0.000001109 0.000001559 34 1 0.000000603 0.000000716 0.000000139 35 1 0.000000238 -0.000002104 -0.000001065 36 1 -0.000000157 -0.000004201 -0.000001940 37 1 -0.000000611 -0.000002973 -0.000001205 38 1 -0.000000314 -0.000001815 -0.000000742 39 1 0.000002078 0.000001766 0.000000195 40 1 0.000001777 0.000000599 -0.000000275 41 1 0.000001225 0.000002622 0.000000838 42 1 0.000000519 0.000002094 0.000000808 43 1 -0.000000715 -0.000000384 0.000000045 44 1 -0.000002252 -0.000001087 0.000000214 45 1 -0.000001869 -0.000000743 0.000000266 46 1 0.000002909 -0.000000165 -0.000001002 47 1 0.000002948 -0.000001922 -0.000001847 48 1 0.000002591 -0.000000632 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004201 RMS 0.000001580 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 0.000000062 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 105 108 110 112 203 DE= 2.55D-11 DEPred=-4.35D-12 R=-5.86D+00 Trust test=-5.86D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00184 0.00219 0.00390 0.00449 0.00465 Eigenvalues --- 0.00748 0.00976 0.01024 0.01485 0.01650 Eigenvalues --- 0.01709 0.01829 0.01903 0.02043 0.02107 Eigenvalues --- 0.02150 0.02155 0.02183 0.02191 0.02205 Eigenvalues --- 0.02210 0.02219 0.02233 0.02239 0.02260 Eigenvalues --- 0.02271 0.02286 0.02302 0.02387 0.02506 Eigenvalues --- 0.02534 0.02876 0.03563 0.04541 0.04679 Eigenvalues --- 0.04915 0.05190 0.05376 0.05535 0.05578 Eigenvalues --- 0.05680 0.05961 0.06664 0.06932 0.07354 Eigenvalues --- 0.08109 0.08561 0.08993 0.09604 0.12397 Eigenvalues --- 0.15057 0.15425 0.15681 0.15793 0.15911 Eigenvalues --- 0.15957 0.15970 0.15997 0.16002 0.16009 Eigenvalues --- 0.16017 0.16028 0.16188 0.17100 0.17925 Eigenvalues --- 0.18827 0.19955 0.20931 0.22009 0.22180 Eigenvalues --- 0.22822 0.22875 0.23224 0.24070 0.24256 Eigenvalues --- 0.24500 0.24553 0.24723 0.24921 0.25018 Eigenvalues --- 0.25302 0.25827 0.26052 0.26810 0.28415 Eigenvalues --- 0.28874 0.29823 0.29995 0.30544 0.32408 Eigenvalues --- 0.33406 0.34071 0.34264 0.34560 0.34614 Eigenvalues --- 0.34699 0.34938 0.35238 0.35303 0.35452 Eigenvalues --- 0.35503 0.35513 0.35571 0.35598 0.35676 Eigenvalues --- 0.35782 0.35977 0.36349 0.36813 0.37026 Eigenvalues --- 0.39646 0.40271 0.42327 0.42644 0.43727 Eigenvalues --- 0.43815 0.44653 0.45604 0.45857 0.46270 Eigenvalues --- 0.46833 0.47112 0.47352 0.47831 0.48108 Eigenvalues --- 0.48963 0.49326 0.50770 0.51965 0.53392 Eigenvalues --- 0.53958 0.54230 0.55903 0.60165 0.64779 Eigenvalues --- 0.65775 0.70029 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.28659020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83789809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 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1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25785 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 -0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00147 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.405963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962867 7.941684 6.658595 2 9 0 -2.021693 10.798219 2.891786 3 9 0 2.340158 9.548755 -0.065743 4 8 0 1.107786 8.410810 4.429561 5 7 0 1.137119 11.162259 5.060787 6 7 0 2.176252 10.890421 5.875280 7 7 0 2.718733 12.534308 4.423073 8 7 0 -0.480995 7.355502 6.489417 9 7 0 3.709323 4.232320 12.048014 10 6 0 3.097572 11.737431 5.457410 11 6 0 1.479964 12.138133 4.199644 12 6 0 -0.086316 10.389863 5.134540 13 6 0 -0.045576 9.171307 4.177170 14 6 0 -1.328648 8.303229 4.362000 15 6 0 -1.298309 7.074207 3.443594 16 6 0 -1.460453 7.856824 5.794841 17 6 0 -2.194788 7.253671 8.031965 18 6 0 -0.875200 7.013571 7.768234 19 6 0 2.936687 4.705261 11.327131 20 6 0 0.108122 6.427768 8.697542 21 6 0 -0.141854 6.379999 10.075017 22 6 0 0.780151 5.813341 10.940735 23 6 0 1.975526 5.291967 10.432133 24 6 0 2.241554 5.342671 9.059765 25 6 0 1.310139 5.908402 8.201735 26 6 0 0.055300 9.666601 2.739414 27 6 0 1.169651 9.361771 1.958931 28 6 0 1.256987 9.855262 0.666160 29 6 0 0.273915 10.652383 0.102190 30 6 0 -0.842608 10.962899 0.872030 31 6 0 -0.929578 10.468178 2.162361 32 1 0 4.074026 11.786710 5.917609 33 1 0 0.802402 12.521215 3.448721 34 1 0 0.991280 7.991002 5.300420 35 1 0 -2.195754 8.921215 4.114648 36 1 0 -2.751481 7.047859 8.934006 37 1 0 -1.055098 6.803984 10.478669 38 1 0 0.585999 5.779396 12.006711 39 1 0 3.170503 4.938068 8.674140 40 1 0 1.505520 5.945656 7.136333 41 1 0 1.963377 8.748348 2.365252 42 1 0 0.385677 11.017529 -0.911557 43 1 0 -1.644743 11.582283 0.488379 44 1 0 -0.932474 11.037355 4.898134 45 1 0 -0.174721 10.048371 6.167510 46 1 0 -0.407975 6.477760 3.652724 47 1 0 -2.184003 6.456654 3.607620 48 1 0 -1.277952 7.380587 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820213 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664642 4.225886 4.798064 0.000000 5 N 5.452979 3.849050 5.507451 2.823079 0.000000 6 N 5.976552 5.150969 6.092839 3.062710 1.347996 7 N 7.640047 5.275460 5.404287 4.427011 2.188766 8 N 2.555762 5.212389 7.465881 2.807295 4.376148 9 N 9.344695 12.640890 13.299707 9.070204 10.171609 10 C 7.251169 5.802708 5.989090 4.010253 2.081228 11 C 6.587516 3.970827 5.063432 3.752908 1.345898 12 C 4.073189 2.990382 5.799843 2.416511 1.448734 13 C 4.022441 2.864279 4.882264 1.404386 2.478596 14 C 2.841784 2.977721 5.883569 2.439743 3.839579 15 C 3.722835 3.833542 5.628257 2.923684 5.025813 16 C 1.735085 4.170675 7.187053 2.960868 4.267566 17 C 1.717396 6.246217 9.560649 5.022278 5.933511 18 C 2.539891 6.278356 8.839507 4.126893 5.347084 19 C 8.189896 11.526696 12.394065 8.040674 9.175965 20 C 3.984999 7.572566 9.566489 4.811179 6.058071 21 C 4.697756 8.640213 10.910381 6.128374 7.046154 22 C 6.072623 9.873446 11.727297 7.017804 7.956892 23 C 6.756353 10.156446 11.333958 6.819899 8.000913 24 C 6.293368 9.272661 10.048669 5.669012 7.146971 25 C 4.977358 7.950282 9.091991 4.531257 6.123602 26 C 5.238764 2.370164 3.619858 2.354004 2.965822 27 C 6.417257 3.621917 2.346136 2.648049 3.586688 28 C 7.574841 4.073367 1.342717 4.033843 4.586432 29 C 7.798147 3.615651 2.348523 4.944303 5.058931 30 C 6.863496 2.344520 3.606829 4.793039 4.637322 31 C 5.543785 1.354143 4.062137 3.677473 3.626825 32 H 8.053020 6.876809 6.619308 4.733874 3.122419 33 H 6.741858 3.354758 4.853006 4.236830 2.134843 34 H 4.181189 4.770743 5.748198 0.973760 3.183640 35 H 2.831891 2.246961 6.200321 3.357538 4.126197 36 H 2.453793 7.148861 10.638362 6.086180 6.859396 37 H 4.418927 8.628385 11.412544 6.622059 7.290667 38 H 6.772908 10.727092 12.768292 8.038022 8.804817 39 H 7.120559 9.733236 9.916323 5.859282 7.478738 40 H 4.917199 7.348795 8.096225 3.682634 5.626417 41 H 6.584177 4.512205 2.586958 2.259943 3.711547 42 H 8.830672 4.506544 2.587024 5.986983 6.021171 43 H 7.284434 2.556015 4.507962 5.759129 5.368621 44 H 4.099377 2.295433 6.129121 3.358713 2.079729 45 H 3.528888 3.834572 6.740006 2.710515 2.046095 46 H 4.207827 4.674343 5.550698 2.576372 5.129765 47 H 3.481435 4.403176 6.597176 3.915378 5.940056 48 H 4.618357 3.532681 4.883497 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464725 6.428690 0.000000 9 N 9.207782 11.315653 7.629615 0.000000 10 C 1.319421 1.359553 5.750868 10.006847 0.000000 11 C 2.202126 1.319630 5.653493 11.360846 2.087868 12 C 2.432791 3.601823 3.346462 10.005915 3.472367 13 C 3.282598 4.360235 2.972074 10.022128 4.254808 14 C 4.611713 5.855514 2.478427 10.051281 5.708335 15 C 5.705187 6.848993 3.166096 10.353200 6.717506 16 C 4.736539 6.420763 1.301190 8.886269 5.995712 17 C 6.081384 8.065476 2.308010 7.753434 7.398750 18 C 5.284373 7.388166 1.381191 6.860738 6.590727 19 C 8.279923 10.440665 6.489053 1.157718 9.161382 20 C 5.670767 7.897860 2.466489 5.386492 6.901289 21 C 6.584475 8.831927 3.731374 4.830818 7.779348 22 C 7.306481 9.560827 4.876780 3.507954 8.398341 23 C 7.221349 9.439950 5.083078 2.596146 8.218933 24 C 6.397088 8.570078 4.250935 3.509538 7.389363 25 C 5.566243 7.756613 2.869546 4.833135 6.686091 26 C 3.978672 4.260554 4.437489 11.381271 4.575069 27 C 4.322939 4.305420 5.222552 11.599603 4.647580 28 C 5.389947 4.840287 6.571126 12.929734 5.466845 29 C 6.083101 5.309313 7.227446 13.990066 6.150509 30 C 5.843910 5.269002 6.685739 13.817503 6.095132 31 C 4.859037 4.763390 5.349148 12.575033 5.355958 32 H 2.099207 2.151594 6.380499 9.735691 1.080589 33 H 3.230347 2.149850 6.130051 12.292429 3.149119 34 H 3.184533 4.939176 1.996288 8.188130 4.300796 35 H 5.108037 6.107516 3.321352 10.945043 6.144379 36 H 6.957272 8.965091 3.350487 7.704952 8.263789 37 H 6.952107 9.151429 4.067912 5.637020 8.172920 38 H 8.139159 10.377328 5.836362 3.485728 9.203234 39 H 6.652267 8.716566 4.893919 3.488758 7.522234 40 H 5.146925 7.228001 2.520399 5.649502 6.236832 41 H 4.117534 4.374778 4.992365 10.825836 4.447748 42 H 7.020218 6.016813 8.302769 15.001205 6.959624 43 H 6.640585 5.952150 7.431853 14.707587 6.870581 44 H 3.261991 3.974653 4.036342 10.907592 4.128459 45 H 2.514264 4.194641 2.729280 9.137427 3.750342 46 H 5.575801 6.859410 2.970284 9.616394 6.573423 47 H 6.619093 7.851093 3.465965 10.531818 7.694373 48 H 6.029969 6.829794 4.171011 11.311890 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336141 1.550192 0.000000 14 C 4.756170 2.548381 1.560127 0.000000 15 C 5.825269 3.914307 2.550549 1.534563 0.000000 16 C 5.433260 2.956440 2.519247 1.506547 2.483373 17 C 7.214461 4.761977 4.812056 3.914129 4.678571 18 C 6.674037 4.354082 4.270813 3.670322 4.345712 19 C 10.400514 8.933165 8.942114 8.924768 9.257281 20 C 7.397385 5.332072 5.290028 4.937467 5.477217 21 C 8.384892 6.363208 6.525740 6.143765 6.767207 22 C 9.270115 7.443603 7.596287 7.343454 7.881428 23 C 9.271434 7.635721 7.632738 7.538685 7.920483 24 C 8.389225 6.804448 6.612802 6.601532 6.860774 25 C 7.406425 5.607251 5.355524 5.238506 5.550046 26 C 3.204748 2.505951 1.524019 2.531182 3.008094 27 C 3.581240 3.566359 2.536461 3.624466 3.678043 28 C 4.212687 4.696454 3.806790 4.770068 4.688063 29 C 4.522294 5.052052 4.347542 5.121789 5.142005 30 C 4.224753 4.366846 3.843047 4.414745 4.684285 31 C 3.570037 3.090480 2.553975 3.112021 3.646445 32 H 3.131143 4.457894 5.180789 6.613882 7.562434 33 H 1.081539 2.859103 3.531514 4.813197 5.838057 34 H 4.318474 2.635007 1.931290 2.521940 3.087156 35 H 4.885355 2.765291 2.165577 1.093144 2.160361 36 H 8.138193 5.719093 5.870131 4.950115 5.679527 37 H 8.620084 6.508210 6.806780 6.303666 7.044463 38 H 10.108560 8.302719 8.556031 8.275095 8.863076 39 H 8.644072 7.270331 6.963205 7.082458 7.203609 40 H 6.853581 5.127582 4.644069 4.613846 4.771940 41 H 3.884499 3.816382 2.738217 3.875895 3.821540 42 H 5.345802 6.096886 5.430437 6.173876 6.111704 43 H 4.883262 5.043547 4.687997 5.084983 5.401486 44 H 2.742163 1.091383 2.188267 2.814221 4.237459 45 H 3.313244 1.091540 2.178847 2.763500 4.186624 46 H 5.991933 4.195688 2.767955 2.164035 1.091870 47 H 6.786336 4.711890 3.502371 2.170383 1.092122 48 H 5.787565 4.240168 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737791 6.609429 5.703028 0.000000 20 C 3.595594 2.535449 1.474348 4.228776 0.000000 21 C 4.715890 3.025212 2.502091 3.721552 1.400788 22 C 5.972968 4.402926 3.774321 2.455156 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539453 4.938565 3.764852 2.455697 2.420779 25 C 4.155197 3.758069 2.486972 3.723077 1.400146 26 C 3.861144 6.236683 5.761374 10.327931 6.781749 27 C 4.888407 7.255706 6.591165 10.609838 7.425907 28 C 6.138534 8.540380 7.941088 11.958269 8.807423 29 C 6.574912 8.973687 8.563274 12.979134 9.578880 30 C 5.853504 8.176272 7.947068 12.757360 9.094501 31 C 4.505099 6.810731 6.585065 11.495748 7.753085 32 H 6.788927 8.019785 7.120569 8.983506 7.223204 33 H 5.690461 7.598440 7.197686 11.301046 8.072314 34 H 2.504685 4.260988 3.244877 7.134560 3.842409 35 H 2.120530 4.257472 4.328009 9.804903 5.703336 36 H 3.489345 1.079789 2.209214 6.600763 2.935601 37 H 4.817783 2.736325 2.724472 4.588994 2.160331 38 H 6.862288 5.069997 4.650051 2.672326 3.405782 39 H 6.185083 5.878839 4.636388 2.673430 3.405574 40 H 3.774806 4.025585 2.684692 4.598869 2.150006 41 H 4.927424 7.185821 6.345013 9.879735 6.994638 42 H 7.640290 10.040518 9.641590 14.004922 10.652592 43 H 6.486258 8.714649 8.629114 13.629433 9.850478 44 H 3.346435 5.072533 4.942833 9.818239 6.063550 45 H 2.568047 3.920103 3.501857 8.053035 4.426040 46 H 2.756482 4.792962 4.176460 8.557162 5.071395 47 H 2.695911 4.495573 4.397025 9.427602 5.582291 48 H 3.437558 5.712125 5.400466 10.232187 6.522804 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428019 1.398834 0.000000 25 C 2.416582 2.791423 2.407780 1.387011 0.000000 26 C 8.040628 9.090362 9.055529 7.963850 6.748009 27 C 8.745391 9.665188 9.434399 8.229458 7.135691 28 C 10.127230 11.051307 10.803434 9.580472 8.506786 29 C 10.857413 11.880516 11.761687 10.597301 9.443609 30 C 10.304805 11.424978 11.467211 10.398943 9.160067 31 C 8.941132 10.082189 10.179485 9.159753 7.891890 32 H 8.018117 8.471277 8.183294 7.399779 6.885550 33 H 9.083719 10.056160 10.119599 9.224232 8.159549 34 H 5.164891 6.049788 5.881157 4.765450 3.585599 35 H 6.797226 8.069099 8.395334 7.546513 6.170300 36 H 2.925423 4.245400 5.260431 5.277677 4.281511 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408237 3.875417 39 H 3.874704 3.408422 2.154938 1.084139 2.150737 40 H 3.396816 3.875195 3.392714 2.145909 1.083809 41 H 8.335560 9.140744 8.776177 7.516151 6.523538 42 H 11.936908 12.950521 12.805818 11.622200 10.488560 43 H 11.010271 12.182469 12.310672 11.291798 10.020983 44 H 7.008293 8.169237 8.490647 7.734536 6.499942 45 H 5.359724 6.452204 6.740471 6.028858 4.845846 46 H 6.428548 7.414054 7.283376 6.127358 4.895874 47 H 6.782586 7.935656 8.076642 7.110020 5.797887 48 H 7.827485 8.928384 8.918391 7.807352 6.525328 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544902 5.476025 6.264496 7.038937 7.092941 33 H 3.034814 3.512326 3.880283 3.869250 3.431289 34 H 3.200382 3.616127 5.002243 5.883805 5.639677 35 H 2.741188 4.020841 4.968494 5.019565 4.063749 36 H 7.287578 8.329533 9.607632 10.007327 9.163339 37 H 8.326082 9.169391 10.532871 11.146649 10.470399 38 H 10.063537 10.683254 12.069424 12.867052 12.364899 39 H 8.202712 8.286530 9.589999 10.701493 10.643147 40 H 5.939821 6.211935 7.563725 8.552737 8.362292 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983143 4.909244 4.960308 4.027795 45 H 3.456949 4.471118 5.687875 6.111809 5.415214 46 H 3.349249 3.698021 4.806161 5.522568 5.295058 47 H 4.008993 4.733379 5.660666 5.994460 5.439581 48 H 2.668673 3.179040 3.942075 4.286190 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393470 0.000000 33 H 2.978160 4.163943 0.000000 34 H 4.435483 4.928655 4.897683 0.000000 35 H 2.794230 7.125438 4.732061 3.525413 0.000000 36 H 7.802120 8.839847 8.525025 5.301011 5.200433 37 H 9.088623 8.481671 9.249715 5.693060 6.803274 38 H 11.008763 9.237494 10.896703 7.073173 8.938335 39 H 9.476078 7.437655 9.508787 5.044939 8.090188 40 H 7.150057 6.496185 7.571713 2.796151 5.628851 41 H 3.371672 5.128910 4.093445 3.183357 4.515379 42 H 3.388311 7.799555 4.631064 6.936518 6.026695 43 H 2.134222 7.888132 3.953952 6.557564 4.531525 44 H 2.794355 5.163904 2.704152 3.625318 2.586073 45 H 4.097226 4.597404 3.802834 2.518763 3.093428 46 H 4.291468 7.307734 6.166845 2.638696 3.062679 47 H 4.444625 8.538645 6.761861 3.911805 2.516203 48 H 3.115905 7.775863 5.644783 3.736520 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307201 0.000000 38 H 4.710551 2.465337 0.000000 39 H 6.291951 4.959201 4.300409 0.000000 40 H 4.750635 4.297057 4.959207 2.480373 0.000000 41 H 8.262571 8.872389 10.181826 7.468431 5.552291 42 H 11.069559 12.229761 13.941298 11.687629 9.578438 43 H 9.649584 11.089893 13.088990 11.590464 9.267741 44 H 5.959289 7.005630 8.971274 8.264015 6.072788 45 H 4.826620 5.466919 7.273177 6.602190 4.538072 46 H 5.805943 6.864308 8.441847 6.355373 4.010004 47 H 5.389057 6.971828 8.869967 7.526384 5.130840 48 H 6.710910 8.106945 9.920525 8.073297 5.681890 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476717 5.957383 4.500023 0.000000 45 H 4.551779 7.167042 6.063528 1.778650 0.000000 46 H 3.526537 6.486297 6.131789 4.755634 4.373536 47 H 4.898582 6.915765 6.024329 4.920830 4.846718 48 H 3.518223 5.189460 4.628741 4.444699 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455814230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000024 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1358 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000077 -0.000003502 -0.000001779 2 9 -0.000001011 -0.000001475 -0.000000486 3 9 0.000001751 0.000003746 0.000001130 4 8 0.000000641 0.000001011 0.000000241 5 7 -0.000002484 0.000001289 0.000001199 6 7 -0.000002462 0.000001518 0.000001817 7 7 -0.000003198 0.000002511 0.000002167 8 7 0.000000357 -0.000000801 -0.000000854 9 7 0.000000920 0.000001408 0.000000047 10 6 -0.000003649 0.000003044 0.000002272 11 6 -0.000002920 0.000001424 0.000002082 12 6 -0.000001813 -0.000000957 0.000000234 13 6 -0.000000467 0.000000665 -0.000000227 14 6 0.000000848 -0.000001464 -0.000000792 15 6 0.000002525 -0.000000924 -0.000001089 16 6 0.000000784 -0.000002219 -0.000001120 17 6 0.000000002 -0.000003421 -0.000001763 18 6 0.000000516 -0.000002067 -0.000000839 19 6 0.000001475 0.000000495 0.000000264 20 6 0.000000809 -0.000001297 -0.000000799 21 6 0.000000086 -0.000002090 -0.000001210 22 6 0.000000432 -0.000001421 -0.000000877 23 6 0.000000606 0.000000193 -0.000000356 24 6 0.000001401 0.000000757 0.000000257 25 6 0.000001033 0.000000300 -0.000000217 26 6 0.000000186 0.000000362 0.000000291 27 6 0.000000915 0.000001935 0.000000624 28 6 0.000000488 0.000002543 0.000001318 29 6 0.000000676 0.000001610 0.000000434 30 6 -0.000000258 0.000000247 0.000000275 31 6 -0.000000555 -0.000000169 0.000000259 32 1 -0.000003516 0.000003632 0.000002740 33 1 -0.000003009 0.000001153 0.000001435 34 1 0.000000689 0.000000698 0.000000241 35 1 0.000000190 -0.000002026 -0.000001018 36 1 -0.000000171 -0.000004165 -0.000001962 37 1 -0.000000714 -0.000002993 -0.000001193 38 1 -0.000000295 -0.000001878 -0.000000790 39 1 0.000002028 0.000001831 0.000000250 40 1 0.000001772 0.000000658 -0.000000301 41 1 0.000001270 0.000002656 0.000000810 42 1 0.000000467 0.000002084 0.000000878 43 1 -0.000000723 -0.000000389 0.000000011 44 1 -0.000002310 -0.000000981 0.000000121 45 1 -0.000001644 -0.000000711 0.000000301 46 1 0.000002818 -0.000000152 -0.000001050 47 1 0.000002828 -0.000002015 -0.000001868 48 1 0.000002609 -0.000000654 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004165 RMS 0.000001592 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 0.000000104 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 105 108 110 112 204 DE= 4.09D-12 DEPred=-3.41D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00191 0.00224 0.00420 0.00463 0.00504 Eigenvalues --- 0.00740 0.00980 0.01023 0.01486 0.01646 Eigenvalues --- 0.01711 0.01829 0.01905 0.02043 0.02107 Eigenvalues --- 0.02150 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02210 0.02219 0.02233 0.02239 0.02260 Eigenvalues --- 0.02272 0.02288 0.02300 0.02389 0.02504 Eigenvalues --- 0.02530 0.02891 0.03559 0.04540 0.04671 Eigenvalues --- 0.04920 0.05184 0.05398 0.05566 0.05600 Eigenvalues --- 0.05684 0.05980 0.06684 0.06935 0.07368 Eigenvalues --- 0.08141 0.08550 0.08894 0.09621 0.12416 Eigenvalues --- 0.15070 0.15438 0.15679 0.15794 0.15911 Eigenvalues --- 0.15953 0.15970 0.15997 0.16002 0.16009 Eigenvalues --- 0.16018 0.16028 0.16190 0.17108 0.17900 Eigenvalues --- 0.18838 0.19979 0.20932 0.22009 0.22195 Eigenvalues --- 0.22810 0.22864 0.23209 0.24029 0.24225 Eigenvalues --- 0.24500 0.24558 0.24726 0.24927 0.25010 Eigenvalues --- 0.25293 0.25803 0.26045 0.26811 0.28440 Eigenvalues --- 0.28894 0.29774 0.30000 0.30550 0.32420 Eigenvalues --- 0.33282 0.33992 0.34232 0.34561 0.34613 Eigenvalues --- 0.34694 0.34914 0.35214 0.35312 0.35449 Eigenvalues --- 0.35504 0.35515 0.35572 0.35599 0.35681 Eigenvalues --- 0.35788 0.35976 0.36324 0.36833 0.36865 Eigenvalues --- 0.39236 0.40249 0.41956 0.42613 0.43632 Eigenvalues --- 0.43876 0.44682 0.45612 0.45859 0.46273 Eigenvalues --- 0.46791 0.47089 0.47338 0.47781 0.48087 Eigenvalues --- 0.48829 0.49311 0.50768 0.51917 0.53400 Eigenvalues --- 0.53780 0.54150 0.55897 0.60240 0.65180 Eigenvalues --- 0.65634 0.69388 1.30196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.32807310D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91086338D-03 Quartic linear search produced a step of -0.53806. Iteration 1 RMS(Cart)= 0.00001923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25785 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 -0.00000 0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 -0.00000 0.00000 -0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20437 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 -0.00000 0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 -0.00000 0.00000 2.08301 A65 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 -0.00000 0.00000 0.00000 2.12978 A68 2.04700 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 -0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 -0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 -0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 -0.00000 -0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D2 3.12136 -0.00000 -0.00000 0.00000 -0.00000 3.12135 D3 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11141 0.00000 -0.00000 0.00000 -0.00000 -3.11142 D5 1.21177 0.00000 -0.00000 -0.00000 -0.00001 1.21177 D6 -0.90988 -0.00000 -0.00000 -0.00000 -0.00000 -0.90989 D7 -3.00710 -0.00000 -0.00000 -0.00000 -0.00001 -3.00711 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08295 -0.00000 -0.00000 -0.00000 -0.00000 3.08294 D10 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D12 -3.07728 0.00000 0.00000 0.00000 0.00001 -3.07727 D13 0.07165 0.00000 0.00000 0.00000 0.00000 0.07166 D14 -1.57956 -0.00000 -0.00001 -0.00000 -0.00001 -1.57957 D15 2.56554 -0.00000 -0.00001 -0.00000 -0.00001 2.56553 D16 0.51209 -0.00000 -0.00001 -0.00000 -0.00001 0.51207 D17 1.48219 -0.00000 -0.00002 -0.00000 -0.00002 1.48217 D18 -0.65590 -0.00000 -0.00002 -0.00000 -0.00002 -0.65591 D19 -2.70935 -0.00000 -0.00002 -0.00000 -0.00002 -2.70937 D20 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D21 3.13159 0.00000 -0.00000 0.00000 -0.00000 3.13159 D22 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D23 -3.13632 0.00000 0.00000 -0.00000 0.00000 -3.13632 D24 0.00591 -0.00000 -0.00000 -0.00000 -0.00000 0.00591 D25 3.13979 -0.00000 0.00000 -0.00000 0.00000 3.13979 D26 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D27 -3.12795 0.00000 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0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D83 0.00857 -0.00000 -0.00000 0.00000 -0.00000 0.00857 D84 -3.14037 -0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D85 0.00698 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 0.00000 0.00000 -0.00000 0.00000 3.13905 D87 -3.11558 -0.00000 -0.00000 -0.00000 -0.00000 -3.11558 D88 0.01649 -0.00000 -0.00000 -0.00000 -0.00000 0.01649 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D90 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D91 0.00729 -0.00000 -0.00000 0.00000 -0.00000 0.00729 D92 -3.13061 -0.00000 -0.00000 0.00000 -0.00000 -3.13061 D93 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D94 0.00195 -0.00000 -0.00000 0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 -0.00000 0.00000 0.00000 -0.00488 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 -0.00000 0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 -0.00000 0.00000 -0.00000 0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 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 0.000019 0.000004 NO Predicted change in Energy=-2.799285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962871 7.941677 6.658595 2 9 0 -2.021696 10.798222 2.891784 3 9 0 2.340155 9.548755 -0.065743 4 8 0 1.107780 8.410809 4.429558 5 7 0 1.137124 11.162254 5.060787 6 7 0 2.176249 10.890417 5.875292 7 7 0 2.718756 12.534279 4.423066 8 7 0 -0.480996 7.355510 6.489420 9 7 0 3.709329 4.232332 12.048016 10 6 0 3.097579 11.737415 5.457418 11 6 0 1.479985 12.138113 4.199633 12 6 0 -0.086316 10.389865 5.134537 13 6 0 -0.045580 9.171308 4.177168 14 6 0 -1.328653 8.303233 4.362003 15 6 0 -1.298322 7.074212 3.443596 16 6 0 -1.460455 7.856827 5.794844 17 6 0 -2.194791 7.253663 8.031963 18 6 0 -0.875202 7.013572 7.768236 19 6 0 2.936694 4.705271 11.327132 20 6 0 0.108123 6.427772 8.697543 21 6 0 -0.141866 6.379973 10.075015 22 6 0 0.780141 5.813318 10.940732 23 6 0 1.975530 5.291975 10.432134 24 6 0 2.241571 5.342708 9.059770 25 6 0 1.310154 5.908437 8.201740 26 6 0 0.055295 9.666601 2.739413 27 6 0 1.169647 9.361770 1.958930 28 6 0 1.256984 9.855262 0.666160 29 6 0 0.273913 10.652385 0.102189 30 6 0 -0.842610 10.962900 0.872028 31 6 0 -0.929582 10.468180 2.162360 32 1 0 4.074029 11.786691 5.917624 33 1 0 0.802434 12.521190 3.448698 34 1 0 0.991277 7.991006 5.300420 35 1 0 -2.195759 8.921222 4.114654 36 1 0 -2.751485 7.047848 8.934003 37 1 0 -1.055122 6.803932 10.478666 38 1 0 0.585979 5.779351 12.006705 39 1 0 3.170532 4.938129 8.674147 40 1 0 1.505546 5.945712 7.136341 41 1 0 1.963372 8.748347 2.365251 42 1 0 0.385676 11.017531 -0.911557 43 1 0 -1.644744 11.582286 0.488378 44 1 0 -0.932470 11.037361 4.898130 45 1 0 -0.174722 10.048374 6.167508 46 1 0 -0.407990 6.477760 3.652724 47 1 0 -2.184018 6.456662 3.607623 48 1 0 -1.277965 7.380592 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820220 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452987 3.849057 5.507446 2.823076 0.000000 6 N 5.976553 5.150977 6.092849 3.062716 1.347996 7 N 7.640057 5.275472 5.404266 4.426996 2.188767 8 N 2.555762 5.212390 7.465881 2.807293 4.376141 9 N 9.344697 12.640892 13.299705 9.070205 10.171599 10 C 7.251172 5.802718 5.989092 4.010249 2.081227 11 C 6.587529 3.970838 5.063407 3.752892 1.345897 12 C 4.073198 2.990384 5.799840 2.416510 1.448734 13 C 4.022444 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722827 3.833538 5.628262 2.923686 5.025812 16 C 1.735085 4.170678 7.187053 2.960867 4.267565 17 C 1.717396 6.246223 9.560650 5.022279 5.933518 18 C 2.539891 6.278360 8.839508 4.126894 5.347083 19 C 8.189897 11.526698 12.394062 8.040675 9.175955 20 C 3.985000 7.572569 9.566488 4.811180 6.058066 21 C 4.697756 8.640225 10.910388 6.128384 7.046170 22 C 6.072623 9.873456 11.727303 7.017813 7.956904 23 C 6.756354 10.156449 11.333955 6.819900 8.000904 24 C 6.293369 9.272655 10.048658 5.669002 7.146942 25 C 4.977360 7.950274 9.091980 4.531245 6.123571 26 C 5.238767 2.370164 3.619858 2.354003 2.965824 27 C 6.417259 3.621917 2.346136 2.648048 3.586686 28 C 7.574844 4.073367 1.342717 4.033841 4.586429 29 C 7.798152 3.615651 2.348522 4.944302 5.058932 30 C 6.863501 2.344520 3.606829 4.793038 4.637325 31 C 5.543791 1.354142 4.062138 3.677473 3.626829 32 H 8.053020 6.876819 6.619316 4.733873 3.122419 33 H 6.741877 3.354770 4.852963 4.236809 2.134843 34 H 4.181191 4.770744 5.748196 0.973760 3.183632 35 H 2.831890 2.246962 6.200326 3.357538 4.126198 36 H 2.453792 7.148868 10.638363 6.086182 6.859404 37 H 4.418926 8.628406 11.412559 6.622077 7.290701 38 H 6.772907 10.727107 12.768303 8.038035 8.804839 39 H 7.120561 9.733224 9.916304 5.859265 7.478693 40 H 4.917202 7.348779 8.096203 3.682607 5.626364 41 H 6.584178 4.512205 2.586957 2.259941 3.711542 42 H 8.830677 4.506544 2.587024 5.986981 6.021171 43 H 7.284440 2.556015 4.507962 5.759128 5.368626 44 H 4.099393 2.295436 6.129115 3.358713 2.079730 45 H 3.528897 3.834573 6.740003 2.710516 2.046094 46 H 4.207819 4.674342 5.550703 2.576375 5.129766 47 H 3.481424 4.403171 6.597182 3.915381 5.940056 48 H 4.618351 3.532676 4.883503 3.300184 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464714 6.428677 0.000000 9 N 9.207766 11.315628 7.629617 0.000000 10 C 1.319421 1.359553 5.750853 10.006822 0.000000 11 C 2.202126 1.319630 5.653482 11.360830 2.087868 12 C 2.432790 3.601824 3.346459 10.005914 3.472366 13 C 3.282603 4.360229 2.972073 10.022129 4.254808 14 C 4.611714 5.855510 2.478428 10.051283 5.708333 15 C 5.705191 6.848986 3.166101 10.353207 6.717505 16 C 4.736535 6.420759 1.301190 8.886270 5.995706 17 C 6.081382 8.065481 2.308009 7.753435 7.398749 18 C 5.284365 7.388160 1.381191 6.860739 6.590717 19 C 8.279907 10.440641 6.489054 1.157718 9.161357 20 C 5.670754 7.897848 2.466489 5.386493 6.901273 21 C 6.584484 8.831940 3.731377 4.830817 7.779356 22 C 7.306487 9.560833 4.876782 3.507953 8.398344 23 C 7.221333 9.439928 5.083079 2.596146 8.218910 24 C 6.397050 8.570030 4.250934 3.509539 7.389314 25 C 5.566203 7.756567 2.869544 4.833136 6.686043 26 C 3.978682 4.260551 4.437488 11.381271 4.575076 27 C 4.322950 4.305406 5.222551 11.599602 4.647583 28 C 5.389958 4.840274 6.571125 12.929732 5.466849 29 C 6.083112 5.309309 7.227447 13.990066 6.150517 30 C 5.843920 5.269006 6.685740 13.817503 6.095142 31 C 4.859046 4.763395 5.349149 12.575034 5.355968 32 H 2.099207 2.151594 6.380484 9.735659 1.080589 33 H 3.230347 2.149850 6.130044 12.292416 3.149119 34 H 3.184529 4.939157 1.996287 8.188131 4.300783 35 H 5.108036 6.107517 3.321352 10.945044 6.144378 36 H 6.957271 8.965100 3.350487 7.704955 8.263790 37 H 6.952134 9.151465 4.067916 5.637019 8.172949 38 H 8.139177 10.377350 5.836364 3.485727 9.203251 39 H 6.652212 8.716495 4.893916 3.488759 7.522164 40 H 5.146863 7.227929 2.520394 5.649503 6.236760 41 H 4.117544 4.374756 4.992364 10.825835 4.447746 42 H 7.020229 6.016809 8.302769 15.001204 6.959633 43 H 6.640596 5.952159 7.431854 14.707588 6.870593 44 H 3.261989 3.974658 4.036342 10.907593 4.128459 45 H 2.514257 4.194641 2.729276 9.137427 3.750338 46 H 5.575808 6.859401 2.970289 9.616402 6.573424 47 H 6.619096 7.851087 3.465973 10.531829 7.694372 48 H 6.029975 6.829787 4.171015 11.311896 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548381 1.560126 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519247 1.506547 2.483373 17 C 7.214471 4.761985 4.812059 3.914128 4.678566 18 C 6.674036 4.354086 4.270815 3.670322 4.345713 19 C 10.400499 8.933164 8.942115 8.924770 9.257288 20 C 7.397378 5.332073 5.290029 4.937468 5.477220 21 C 8.384908 6.363225 6.525750 6.143769 6.767206 22 C 9.270126 7.443617 7.596296 7.343458 7.881429 23 C 9.271420 7.635720 7.632739 7.538686 7.920489 24 C 8.389188 6.804432 6.612793 6.601532 6.860784 25 C 7.406387 5.607233 5.355514 5.238505 5.550056 26 C 3.204740 2.505950 1.524018 2.531182 3.008094 27 C 3.581221 3.566357 2.536460 3.624467 3.678046 28 C 4.212667 4.696450 3.806789 4.770070 4.688067 29 C 4.522283 5.052050 4.347542 5.121791 5.142007 30 C 4.224752 4.366845 3.843047 4.414747 4.684285 31 C 3.570038 3.090480 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180791 6.613880 7.562435 33 H 1.081539 2.859104 3.531502 4.813192 5.838045 34 H 4.318457 2.635005 1.931290 2.521941 3.087162 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138206 5.719104 5.870135 4.950114 5.679520 37 H 8.620122 6.508241 6.806799 6.303672 7.044459 38 H 10.108585 8.302741 8.556044 8.275099 8.863075 39 H 8.644015 7.270304 6.963189 7.082456 7.203622 40 H 6.853520 5.127547 4.644047 4.613843 4.771955 41 H 3.884473 3.816379 2.738217 3.875897 3.821545 42 H 5.345791 6.096884 5.430437 6.173878 6.111707 43 H 4.883267 5.043547 4.687996 5.084985 5.401486 44 H 2.742170 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763498 4.186623 46 H 5.991924 4.195689 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787557 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761376 10.327931 6.781749 27 C 4.888407 7.255707 6.591166 10.609836 7.425906 28 C 6.138535 8.540382 7.941089 11.958267 8.807422 29 C 6.574914 8.973691 8.563276 12.979133 9.578881 30 C 5.853506 8.176277 7.947071 12.757360 9.094502 31 C 4.505100 6.810735 6.585068 11.495749 7.753086 32 H 6.788920 8.019781 7.120556 8.983474 7.223184 33 H 5.690462 7.598455 7.197689 11.301034 8.072310 34 H 2.504686 4.260990 3.244878 7.134560 3.842409 35 H 2.120529 4.257471 4.328008 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817787 2.736321 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878843 4.636388 2.673430 3.405574 40 H 3.774803 4.025590 2.684693 4.598870 2.150006 41 H 4.927424 7.185822 6.345013 9.879733 6.994637 42 H 7.640292 10.040521 9.641592 14.004921 10.652593 43 H 6.486261 8.714655 8.629118 13.629434 9.850480 44 H 3.346440 5.072547 4.942840 9.818241 6.063554 45 H 2.568048 3.920113 3.501861 8.053035 4.426041 46 H 2.756481 4.792956 4.176460 8.557170 5.071398 47 H 2.695911 4.495566 4.397027 9.427612 5.582296 48 H 3.437557 5.712121 5.400467 10.232193 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040638 9.090370 9.055529 7.963841 6.747999 27 C 8.745399 9.665195 9.434398 8.229447 7.135680 28 C 10.127238 11.051313 10.803432 9.580461 8.506775 29 C 10.857423 11.880524 11.761686 10.597292 9.443599 30 C 10.304816 11.424987 11.467211 10.398935 9.160058 31 C 8.941143 10.082198 10.179486 9.159745 7.891881 32 H 8.018121 8.471275 8.183265 7.399723 6.885497 33 H 9.083739 10.056174 10.119589 9.224199 8.159516 34 H 5.164900 6.049795 5.881157 4.765441 3.585587 35 H 6.797229 8.069101 8.395334 7.546511 6.170298 36 H 2.925420 4.245399 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335567 9.140750 8.776176 7.516140 6.523526 42 H 11.936918 12.950529 12.805817 11.622190 10.488550 43 H 11.010282 12.182478 12.310673 11.291790 10.020975 44 H 7.008313 8.169254 8.490649 7.734523 6.499928 45 H 5.359744 6.452220 6.740471 6.028842 4.845827 46 H 6.428546 7.414055 7.283382 6.127370 4.895886 47 H 6.782582 7.935655 8.076651 7.110038 5.797905 48 H 7.827485 8.928385 8.918396 7.807360 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544911 5.476033 6.264506 7.038950 7.092954 33 H 3.034795 3.512291 3.880245 3.869223 3.431277 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741190 4.020844 4.968498 5.019570 4.063753 36 H 7.287581 8.329535 9.607634 10.007330 9.163344 37 H 8.326100 9.169407 10.532887 11.146667 10.470418 38 H 10.063551 10.683266 12.069435 12.867065 12.364913 39 H 8.202696 8.286512 9.589980 10.701476 10.643131 40 H 5.939800 6.211913 7.563703 8.552718 8.362274 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027792 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349250 3.698024 4.806165 5.522570 5.295059 47 H 4.008992 4.733382 5.660670 5.994463 5.439581 48 H 2.668672 3.179043 3.942079 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978153 4.163943 0.000000 34 H 4.435483 4.928644 4.897664 0.000000 35 H 2.794233 7.125438 4.732064 3.525414 0.000000 36 H 7.802125 8.839843 8.525045 5.301013 5.200431 37 H 9.088642 8.481697 9.249757 5.693076 6.803279 38 H 11.008777 9.237508 10.896731 7.073185 8.938338 39 H 9.476063 7.437576 9.508734 5.044922 8.090184 40 H 7.150039 6.496108 7.571657 2.796123 5.628846 41 H 3.371672 5.128914 4.093407 3.183356 4.515382 42 H 3.388311 7.799568 4.631037 6.936517 6.026701 43 H 2.134222 7.888147 3.953950 6.557564 4.531530 44 H 2.794354 5.163904 2.704163 3.625317 2.586074 45 H 4.097226 4.597398 3.802838 2.518761 3.093424 46 H 4.291467 7.307736 6.166830 2.638705 3.062679 47 H 4.444623 8.538646 6.761853 3.911812 2.516202 48 H 3.115902 7.775867 5.644767 3.736525 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291957 4.959200 4.300408 0.000000 40 H 4.750643 4.297057 4.959206 2.480373 0.000000 41 H 8.262571 8.872404 10.181837 7.468411 5.552267 42 H 11.069563 12.229778 13.941311 11.687612 9.578419 43 H 9.649590 11.089913 13.089005 11.590450 9.267724 44 H 5.959304 7.005665 8.971299 8.263992 6.072759 45 H 4.826631 5.466954 7.273201 6.602164 4.538036 46 H 5.805935 6.864303 8.441845 6.355389 4.010023 47 H 5.389048 6.971817 8.869961 7.526408 5.130868 48 H 6.710904 8.106943 9.920524 8.073308 5.681901 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957379 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526544 6.486300 6.131788 4.755636 4.373538 47 H 4.898588 6.915768 6.024328 4.920831 4.846718 48 H 3.518228 5.189463 4.628739 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459018336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= 0.000000 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000009 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2268 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2397 624. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000003655 -0.000001741 2 9 -0.000001065 -0.000001506 -0.000000402 3 9 0.000001631 0.000003761 0.000001229 4 8 0.000000590 0.000001055 0.000000363 5 7 -0.000002431 0.000000910 0.000001317 6 7 -0.000002584 0.000001661 0.000001486 7 7 -0.000003346 0.000002744 0.000002419 8 7 0.000000614 -0.000001052 -0.000000781 9 7 0.000001119 0.000001299 0.000000164 10 6 -0.000003308 0.000002836 0.000002339 11 6 -0.000003098 0.000001480 0.000001842 12 6 -0.000001672 -0.000000433 0.000000357 13 6 -0.000000174 0.000000202 -0.000000017 14 6 0.000000796 -0.000001324 -0.000000871 15 6 0.000002425 -0.000000987 -0.000001202 16 6 0.000000636 -0.000001991 -0.000001008 17 6 0.000000026 -0.000003353 -0.000001614 18 6 0.000000462 -0.000001961 -0.000001111 19 6 0.000001148 0.000000679 0.000000080 20 6 0.000000621 -0.000001277 -0.000000758 21 6 0.000000008 -0.000001964 -0.000000976 22 6 0.000000206 -0.000001312 -0.000000707 23 6 0.000000821 0.000000079 -0.000000275 24 6 0.000001442 0.000000740 -0.000000040 25 6 0.000001257 0.000000120 -0.000000354 26 6 0.000000167 0.000000536 0.000000204 27 6 0.000000811 0.000001955 0.000000665 28 6 0.000000804 0.000002480 0.000000988 29 6 0.000000473 0.000001640 0.000000593 30 6 -0.000000276 0.000000282 0.000000242 31 6 -0.000000390 -0.000000238 0.000000082 32 1 -0.000003482 0.000003606 0.000002787 33 1 -0.000003057 0.000001160 0.000001459 34 1 0.000000615 0.000000720 0.000000137 35 1 0.000000225 -0.000002086 -0.000001058 36 1 -0.000000165 -0.000004193 -0.000001938 37 1 -0.000000650 -0.000002973 -0.000001202 38 1 -0.000000319 -0.000001830 -0.000000766 39 1 0.000002052 0.000001792 0.000000205 40 1 0.000001771 0.000000620 -0.000000274 41 1 0.000001241 0.000002631 0.000000829 42 1 0.000000502 0.000002088 0.000000832 43 1 -0.000000723 -0.000000385 0.000000037 44 1 -0.000002269 -0.000001078 0.000000184 45 1 -0.000001824 -0.000000727 0.000000244 46 1 0.000002882 -0.000000159 -0.000001017 47 1 0.000002914 -0.000001952 -0.000001852 48 1 0.000002596 -0.000000642 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004193 RMS 0.000001581 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 0.000000044 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 108 110 112 205 DE= -8.19D-12 DEPred=-2.80D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00184 0.00221 0.00392 0.00449 0.00467 Eigenvalues --- 0.00749 0.00977 0.01025 0.01475 0.01653 Eigenvalues --- 0.01707 0.01828 0.01903 0.02043 0.02107 Eigenvalues --- 0.02150 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02210 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02301 0.02386 0.02502 Eigenvalues --- 0.02531 0.02878 0.03568 0.04538 0.04675 Eigenvalues --- 0.04907 0.05194 0.05405 0.05554 0.05576 Eigenvalues --- 0.05680 0.05974 0.06691 0.06898 0.07336 Eigenvalues --- 0.08145 0.08575 0.08905 0.09634 0.12412 Eigenvalues --- 0.15027 0.15452 0.15679 0.15795 0.15912 Eigenvalues --- 0.15954 0.15969 0.15997 0.16002 0.16009 Eigenvalues --- 0.16016 0.16027 0.16197 0.17110 0.17892 Eigenvalues --- 0.18834 0.19924 0.20937 0.22009 0.22210 Eigenvalues --- 0.22824 0.22872 0.23167 0.24025 0.24283 Eigenvalues --- 0.24506 0.24562 0.24729 0.24923 0.25024 Eigenvalues --- 0.25284 0.25783 0.26017 0.26818 0.28481 Eigenvalues --- 0.28869 0.29680 0.30002 0.30560 0.32410 Eigenvalues --- 0.33369 0.34075 0.34222 0.34563 0.34627 Eigenvalues --- 0.34698 0.34961 0.35237 0.35347 0.35463 Eigenvalues --- 0.35513 0.35514 0.35572 0.35600 0.35688 Eigenvalues --- 0.35806 0.35975 0.36352 0.36837 0.37327 Eigenvalues --- 0.39718 0.40171 0.42212 0.42618 0.43769 Eigenvalues --- 0.44070 0.44553 0.45596 0.45856 0.46278 Eigenvalues --- 0.46833 0.47110 0.47379 0.47806 0.48098 Eigenvalues --- 0.48912 0.49306 0.50735 0.51877 0.53399 Eigenvalues --- 0.54034 0.54132 0.55907 0.60221 0.65127 Eigenvalues --- 0.65778 0.69384 1.30219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.37435325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83665939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 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D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.620384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941680 6.658594 2 9 0 -2.021694 10.798220 2.891785 3 9 0 2.340158 9.548757 -0.065743 4 8 0 1.107784 8.410810 4.429559 5 7 0 1.137120 11.162257 5.060789 6 7 0 2.176251 10.890417 5.875284 7 7 0 2.718739 12.534300 4.423075 8 7 0 -0.480995 7.355505 6.489417 9 7 0 3.709324 4.232325 12.048016 10 6 0 3.097573 11.737425 5.457415 11 6 0 1.479969 12.138129 4.199645 12 6 0 -0.086317 10.389863 5.134539 13 6 0 -0.045577 9.171307 4.177169 14 6 0 -1.328649 8.303229 4.362000 15 6 0 -1.298313 7.074209 3.443593 16 6 0 -1.460453 7.856823 5.794841 17 6 0 -2.194789 7.253666 8.031963 18 6 0 -0.875200 7.013571 7.768234 19 6 0 2.936689 4.705266 11.327132 20 6 0 0.108123 6.427769 8.697542 21 6 0 -0.141854 6.379998 10.075017 22 6 0 0.780152 5.813341 10.940735 23 6 0 1.975527 5.291971 10.432134 24 6 0 2.241557 5.342677 9.059766 25 6 0 1.310141 5.908407 8.201736 26 6 0 0.055298 9.666601 2.739414 27 6 0 1.169650 9.361771 1.958931 28 6 0 1.256986 9.855264 0.666161 29 6 0 0.273914 10.652385 0.102190 30 6 0 -0.842609 10.962899 0.872029 31 6 0 -0.929579 10.468179 2.162361 32 1 0 4.074026 11.786702 5.917615 33 1 0 0.802410 12.521211 3.448719 34 1 0 0.991280 7.991003 5.300420 35 1 0 -2.195756 8.921216 4.114649 36 1 0 -2.751482 7.047852 8.934003 37 1 0 -1.055100 6.803980 10.478668 38 1 0 0.585999 5.779395 12.006710 39 1 0 3.170507 4.938076 8.674141 40 1 0 1.505523 5.945662 7.136334 41 1 0 1.963376 8.748349 2.365251 42 1 0 0.385677 11.017530 -0.911557 43 1 0 -1.644743 11.582284 0.488378 44 1 0 -0.932473 11.037356 4.898133 45 1 0 -0.174722 10.048370 6.167509 46 1 0 -0.407979 6.477759 3.652723 47 1 0 -2.184008 6.456656 3.607619 48 1 0 -1.277955 7.380588 2.395327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820216 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664642 4.225886 4.798063 0.000000 5 N 5.452981 3.849053 5.507450 2.823079 0.000000 6 N 5.976552 5.150972 6.092841 3.062710 1.347996 7 N 7.640050 5.275465 5.404283 4.427007 2.188767 8 N 2.555762 5.212389 7.465881 2.807294 4.376144 9 N 9.344696 12.640891 13.299707 9.070205 10.171604 10 C 7.251170 5.802712 5.989091 4.010252 2.081227 11 C 6.587520 3.970831 5.063427 3.752904 1.345898 12 C 4.073192 2.990383 5.799842 2.416511 1.448734 13 C 4.022442 2.864279 4.882264 1.404386 2.478596 14 C 2.841783 2.977721 5.883570 2.439743 3.839578 15 C 3.722832 3.833541 5.628259 2.923685 5.025813 16 C 1.735085 4.170676 7.187053 2.960868 4.267565 17 C 1.717396 6.246219 9.560649 5.022278 5.933513 18 C 2.539891 6.278357 8.839507 4.126893 5.347082 19 C 8.189896 11.526697 12.394065 8.040675 9.175960 20 C 3.984999 7.572567 9.566488 4.811179 6.058067 21 C 4.697757 8.640214 10.910381 6.128375 7.046152 22 C 6.072623 9.873447 11.727297 7.017805 7.956890 23 C 6.756353 10.156447 11.333957 6.819900 8.000908 24 C 6.293368 9.272661 10.048668 5.669012 7.146965 25 C 4.977358 7.950282 9.091990 4.531256 6.123596 26 C 5.238765 2.370164 3.619858 2.354003 2.965823 27 C 6.417258 3.621917 2.346136 2.648048 3.586687 28 C 7.574842 4.073367 1.342717 4.033842 4.586431 29 C 7.798149 3.615651 2.348522 4.944302 5.058932 30 C 6.863498 2.344520 3.606829 4.793038 4.637324 31 C 5.543787 1.354143 4.062138 3.677473 3.626827 32 H 8.053020 6.876813 6.619310 4.733873 3.122419 33 H 6.741864 3.354764 4.852997 4.236826 2.134843 34 H 4.181190 4.770744 5.748197 0.973760 3.183636 35 H 2.831891 2.246962 6.200323 3.357538 4.126197 36 H 2.453793 7.148863 10.638362 6.086181 6.859398 37 H 4.418927 8.628387 11.412545 6.622061 7.290667 38 H 6.772908 10.727093 12.768292 8.038023 8.804815 39 H 7.120559 9.733236 9.916322 5.859282 7.478730 40 H 4.917199 7.348795 8.096223 3.682632 5.626409 41 H 6.584177 4.512205 2.586958 2.259942 3.711545 42 H 8.830673 4.506544 2.587024 5.986982 6.021173 43 H 7.284436 2.556015 4.507962 5.759128 5.368624 44 H 4.099382 2.295435 6.129119 3.358713 2.079729 45 H 3.528891 3.834573 6.740005 2.710516 2.046095 46 H 4.207824 4.674343 5.550700 2.576373 5.129766 47 H 3.481431 4.403174 6.597178 3.915379 5.940056 48 H 4.618355 3.532680 4.883499 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464719 6.428685 0.000000 9 N 9.207775 11.315643 7.629616 0.000000 10 C 1.319421 1.359553 5.750861 10.006837 0.000000 11 C 2.202126 1.319630 5.653488 11.360840 2.087868 12 C 2.432791 3.601823 3.346460 10.005914 3.472366 13 C 3.282599 4.360234 2.972073 10.022129 4.254808 14 C 4.611713 5.855514 2.478427 10.051282 5.708334 15 C 5.705187 6.848992 3.166099 10.353203 6.717505 16 C 4.736537 6.420762 1.301190 8.886269 5.995710 17 C 6.081382 8.065477 2.308010 7.753434 7.398749 18 C 5.284369 7.388162 1.381191 6.860738 6.590722 19 C 8.279916 10.440655 6.489053 1.157718 9.161371 20 C 5.670760 7.897854 2.466489 5.386493 6.901281 21 C 6.584470 8.831923 3.731374 4.830818 7.779342 22 C 7.306476 9.560821 4.876780 3.507953 8.398334 23 C 7.221341 9.439941 5.083078 2.596146 8.218923 24 C 6.397078 8.570067 4.250936 3.509539 7.389350 25 C 5.566233 7.756603 2.869546 4.833136 6.686080 26 C 3.978674 4.260555 4.437488 11.381271 4.575071 27 C 4.322941 4.305417 5.222551 11.599603 4.647580 28 C 5.389949 4.840285 6.571125 12.929734 5.466846 29 C 6.083104 5.309315 7.227446 13.990067 6.150512 30 C 5.843913 5.269006 6.685739 13.817503 6.095136 31 C 4.859039 4.763393 5.349148 12.575034 5.355961 32 H 2.099207 2.151594 6.380492 9.735678 1.080589 33 H 3.230347 2.149850 6.130048 12.292424 3.149119 34 H 3.184529 4.939169 1.996288 8.188131 4.300790 35 H 5.108036 6.107517 3.321352 10.945043 6.144378 36 H 6.957271 8.965093 3.350487 7.704952 8.263789 37 H 6.952104 9.151428 4.067911 5.637020 8.172916 38 H 8.139155 10.377324 5.836362 3.485727 9.203228 39 H 6.652256 8.716552 4.893919 3.488759 7.522220 40 H 5.146914 7.227989 2.520399 5.649502 6.236819 41 H 4.117535 4.374772 4.992365 10.825836 4.447747 42 H 7.020222 6.016815 8.302768 15.001205 6.959628 43 H 6.640589 5.952155 7.431853 14.707588 6.870586 44 H 3.261991 3.974654 4.036341 10.907592 4.128459 45 H 2.514262 4.194641 2.729277 9.137426 3.750341 46 H 5.575802 6.859410 2.970287 9.616398 6.573424 47 H 6.619093 7.851092 3.465969 10.531824 7.694372 48 H 6.029970 6.829793 4.171013 11.311893 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336140 1.550192 0.000000 14 C 4.756170 2.548381 1.560127 0.000000 15 C 5.825268 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956440 2.519247 1.506547 2.483373 17 C 7.214463 4.761979 4.812057 3.914129 4.678569 18 C 6.674035 4.354082 4.270814 3.670322 4.345713 19 C 10.400507 8.933163 8.942115 8.924769 9.257284 20 C 7.397381 5.332071 5.290028 4.937468 5.477219 21 C 8.384890 6.363208 6.525740 6.143766 6.767208 22 C 9.270112 7.443603 7.596288 7.343455 7.881430 23 C 9.271428 7.635719 7.632739 7.538686 7.920486 24 C 8.389217 6.804446 6.612802 6.601533 6.860778 25 C 7.406417 5.607248 5.355524 5.238507 5.550049 26 C 3.204748 2.505951 1.524018 2.531182 3.008094 27 C 3.581236 3.566358 2.536461 3.624466 3.678044 28 C 4.212684 4.696452 3.806789 4.770068 4.688065 29 C 4.522294 5.052052 4.347542 5.121790 5.142005 30 C 4.224755 4.366846 3.843047 4.414746 4.684285 31 C 3.570040 3.090481 2.553975 3.112022 3.646444 32 H 3.131142 4.457894 5.180789 6.613881 7.562434 33 H 1.081540 2.859103 3.531512 4.813197 5.838056 34 H 4.318469 2.635006 1.931290 2.521941 3.087159 35 H 4.885356 2.765291 2.165577 1.093144 2.160361 36 H 8.138197 5.719096 5.870132 4.950115 5.679525 37 H 8.620084 6.508211 6.806781 6.303666 7.044463 38 H 10.108558 8.302719 8.556032 8.275095 8.863078 39 H 8.644061 7.270327 6.963204 7.082459 7.203614 40 H 6.853572 5.127578 4.644068 4.613847 4.771944 41 H 3.884493 3.816381 2.738217 3.875896 3.821542 42 H 5.345802 6.096886 5.430437 6.173876 6.111705 43 H 4.883266 5.043548 4.687997 5.084984 5.401486 44 H 2.742165 1.091383 2.188267 2.814221 4.237459 45 H 3.313244 1.091540 2.178847 2.763499 4.186623 46 H 5.991933 4.195688 2.767956 2.164035 1.091870 47 H 6.786336 4.711890 3.502371 2.170383 1.092123 48 H 5.787564 4.240167 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609429 5.703028 0.000000 20 C 3.595594 2.535449 1.474348 4.228776 0.000000 21 C 4.715890 3.025212 2.502091 3.721552 1.400788 22 C 5.972968 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196211 4.264612 1.438429 2.790349 24 C 5.539453 4.938565 3.764852 2.455698 2.420779 25 C 4.155197 3.758069 2.486972 3.723078 1.400146 26 C 3.861144 6.236684 5.761374 10.327931 6.781749 27 C 4.888407 7.255706 6.591165 10.609838 7.425906 28 C 6.138534 8.540380 7.941088 11.958268 8.807422 29 C 6.574913 8.973688 8.563274 12.979134 9.578880 30 C 5.853505 8.176274 7.947069 12.757360 9.094501 31 C 4.505099 6.810732 6.585066 11.495748 7.753085 32 H 6.788924 8.019783 7.120563 8.983493 7.223195 33 H 5.690462 7.598444 7.197686 11.301041 8.072311 34 H 2.504686 4.260989 3.244877 7.134560 3.842409 35 H 2.120530 4.257472 4.328008 9.804903 5.703336 36 H 3.489345 1.079789 2.209214 6.600763 2.935602 37 H 4.817783 2.736326 2.724472 4.588994 2.160331 38 H 6.862288 5.069997 4.650051 2.672326 3.405782 39 H 6.185083 5.878839 4.636388 2.673430 3.405574 40 H 3.774806 4.025585 2.684692 4.598870 2.150006 41 H 4.927424 7.185822 6.345013 9.879735 6.994638 42 H 7.640290 10.040519 9.641590 14.004922 10.652592 43 H 6.486260 8.714651 8.629115 13.629434 9.850478 44 H 3.346436 5.072537 4.942834 9.818239 6.063550 45 H 2.568047 3.920105 3.501856 8.053033 4.426038 46 H 2.756481 4.792960 4.176460 8.557166 5.071397 47 H 2.695911 4.495571 4.397027 9.427608 5.582295 48 H 3.437557 5.712124 5.400467 10.232190 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040628 9.090363 9.055529 7.963850 6.748009 27 C 8.745391 9.665188 9.434399 8.229457 7.135690 28 C 10.127230 11.051307 10.803433 9.580471 8.506785 29 C 10.857414 11.880517 11.761687 10.597301 9.443609 30 C 10.304806 11.424978 11.467211 10.398943 9.160067 31 C 8.941133 10.082190 10.179485 9.159753 7.891890 32 H 8.018109 8.471268 8.183282 7.399764 6.885537 33 H 9.083719 10.056158 10.119595 9.224226 8.159543 34 H 5.164892 6.049788 5.881157 4.765449 3.585598 35 H 6.797226 8.069099 8.395334 7.546513 6.170301 36 H 2.925423 4.245401 5.260431 5.277677 4.281511 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335560 9.140744 8.776177 7.516150 6.523537 42 H 11.936909 12.950521 12.805818 11.622200 10.488559 43 H 11.010272 12.182469 12.310673 11.291798 10.020983 44 H 7.008294 8.169238 8.490647 7.734534 6.499941 45 H 5.359725 6.452204 6.740469 6.028855 4.845843 46 H 6.428549 7.414056 7.283379 6.127362 4.895878 47 H 6.782588 7.935659 8.076647 7.110026 5.797893 48 H 7.827486 8.928385 8.918393 7.807355 6.525331 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544904 5.476026 6.264498 7.038941 7.092946 33 H 3.034812 3.512319 3.880276 3.869247 3.431290 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741189 4.020842 4.968496 5.019567 4.063750 36 H 7.287579 8.329534 9.607632 10.007328 9.163341 37 H 8.326083 9.169391 10.532871 11.146650 10.470400 38 H 10.063538 10.683255 12.069424 12.867052 12.364900 39 H 8.202711 8.286529 9.589997 10.701492 10.643146 40 H 5.939819 6.211934 7.563723 8.552736 8.362291 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983141 4.909243 4.960307 4.027795 45 H 3.456949 4.471117 5.687874 6.111809 5.415214 46 H 3.349250 3.698023 4.806163 5.522569 5.295058 47 H 4.008993 4.733381 5.660667 5.994461 5.439580 48 H 2.668673 3.179041 3.942076 4.286191 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393474 0.000000 33 H 2.978161 4.163943 0.000000 34 H 4.435483 4.928649 4.897678 0.000000 35 H 2.794232 7.125438 4.732064 3.525414 0.000000 36 H 7.802122 8.839845 8.525031 5.301012 5.200432 37 H 9.088624 8.481666 9.249717 5.693062 6.803273 38 H 11.008764 9.237486 10.896703 7.073174 8.938334 39 H 9.476077 7.437638 9.508778 5.044938 8.090189 40 H 7.150056 6.496170 7.571705 2.796149 5.628852 41 H 3.371672 5.128910 4.093437 3.183356 4.515380 42 H 3.388311 7.799560 4.631061 6.936517 6.026697 43 H 2.134222 7.888138 3.953955 6.557564 4.531527 44 H 2.794355 5.163904 2.704154 3.625317 2.586074 45 H 4.097226 4.597402 3.802834 2.518762 3.093427 46 H 4.291468 7.307734 6.166844 2.638700 3.062679 47 H 4.444624 8.538645 6.761861 3.911809 2.516202 48 H 3.115904 7.775864 5.644781 3.736522 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307202 0.000000 38 H 4.710551 2.465337 0.000000 39 H 6.291951 4.959200 4.300409 0.000000 40 H 4.750635 4.297057 4.959207 2.480373 0.000000 41 H 8.262571 8.872390 10.181826 7.468430 5.552289 42 H 11.069560 12.229762 13.941299 11.687628 9.578437 43 H 9.649586 11.089895 13.088991 11.590464 9.267740 44 H 5.959294 7.005632 8.971275 8.264013 6.072785 45 H 4.826623 5.466921 7.273177 6.602187 4.538068 46 H 5.805940 6.864308 8.441849 6.355378 4.010009 47 H 5.389054 6.971828 8.869969 7.526391 5.130847 48 H 6.710908 8.106945 9.920526 8.073301 5.681894 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476716 5.957382 4.500023 0.000000 45 H 4.551778 7.167042 6.063529 1.778650 0.000000 46 H 3.526541 6.486298 6.131788 4.755635 4.373537 47 H 4.898585 6.915765 6.024328 4.920831 4.846718 48 H 3.518225 5.189460 4.628739 4.444698 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456730209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000012 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2651 1719. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000124 -0.000003630 -0.000001787 2 9 -0.000001007 -0.000001509 -0.000000446 3 9 0.000001667 0.000003764 0.000001209 4 8 0.000000661 0.000001024 0.000000281 5 7 -0.000002518 0.000001306 0.000000981 6 7 -0.000002391 0.000001581 0.000002050 7 7 -0.000003554 0.000002426 0.000002142 8 7 0.000000573 -0.000000983 -0.000000818 9 7 0.000001110 0.000001317 0.000000196 10 6 -0.000003415 0.000002969 0.000002311 11 6 -0.000002857 0.000001609 0.000001823 12 6 -0.000001882 -0.000000754 0.000000296 13 6 -0.000000279 0.000000341 -0.000000051 14 6 0.000000814 -0.000001386 -0.000000800 15 6 0.000002458 -0.000000959 -0.000001157 16 6 0.000000507 -0.000001942 -0.000001202 17 6 0.000000094 -0.000003369 -0.000001749 18 6 0.000000375 -0.000002075 -0.000000703 19 6 0.000001008 0.000000749 -0.000000117 20 6 0.000000678 -0.000001256 -0.000000874 21 6 0.000000033 -0.000002099 -0.000001021 22 6 0.000000396 -0.000001474 -0.000000829 23 6 0.000000842 0.000000073 -0.000000223 24 6 0.000001441 0.000000795 0.000000251 25 6 0.000001246 0.000000222 -0.000000244 26 6 0.000000140 0.000000463 0.000000256 27 6 0.000000913 0.000001915 0.000000643 28 6 0.000000732 0.000002491 0.000001086 29 6 0.000000521 0.000001654 0.000000525 30 6 -0.000000270 0.000000267 0.000000268 31 6 -0.000000557 -0.000000143 0.000000128 32 1 -0.000003500 0.000003604 0.000002785 33 1 -0.000002950 0.000001068 0.000001534 34 1 0.000000645 0.000000727 0.000000179 35 1 0.000000219 -0.000002062 -0.000001033 36 1 -0.000000156 -0.000004178 -0.000001958 37 1 -0.000000714 -0.000003031 -0.000001205 38 1 -0.000000350 -0.000001892 -0.000000824 39 1 0.000002031 0.000001885 0.000000223 40 1 0.000001799 0.000000692 -0.000000313 41 1 0.000001252 0.000002640 0.000000827 42 1 0.000000492 0.000002089 0.000000855 43 1 -0.000000707 -0.000000396 0.000000036 44 1 -0.000002279 -0.000001021 0.000000161 45 1 -0.000001734 -0.000000736 0.000000310 46 1 0.000002863 -0.000000161 -0.000001030 47 1 0.000002884 -0.000001968 -0.000001860 48 1 0.000002603 -0.000000646 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004178 RMS 0.000001589 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 0.000000119 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 108 110 112 206 DE= 5.37D-11 DEPred=-7.62D-12 R=-7.04D+00 Trust test=-7.04D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00189 0.00213 0.00423 0.00466 0.00595 Eigenvalues --- 0.00716 0.00992 0.01027 0.01514 0.01636 Eigenvalues --- 0.01719 0.01831 0.01903 0.02043 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02190 0.02205 Eigenvalues --- 0.02211 0.02218 0.02233 0.02239 0.02260 Eigenvalues --- 0.02272 0.02285 0.02298 0.02393 0.02509 Eigenvalues --- 0.02542 0.02879 0.03557 0.04536 0.04622 Eigenvalues --- 0.04922 0.05159 0.05420 0.05568 0.05660 Eigenvalues --- 0.05716 0.06075 0.06677 0.06936 0.07342 Eigenvalues --- 0.08027 0.08445 0.08809 0.09634 0.12412 Eigenvalues --- 0.14990 0.15415 0.15659 0.15800 0.15911 Eigenvalues --- 0.15944 0.15973 0.15997 0.16004 0.16008 Eigenvalues --- 0.16017 0.16028 0.16190 0.17085 0.17776 Eigenvalues --- 0.18852 0.19843 0.20955 0.22011 0.22193 Eigenvalues --- 0.22758 0.22845 0.23187 0.23712 0.24159 Eigenvalues --- 0.24486 0.24560 0.24736 0.24950 0.25005 Eigenvalues --- 0.25297 0.25731 0.26016 0.26797 0.28443 Eigenvalues --- 0.28959 0.29500 0.29997 0.30574 0.32474 Eigenvalues --- 0.32738 0.33730 0.34229 0.34567 0.34614 Eigenvalues --- 0.34691 0.34838 0.35152 0.35389 0.35446 Eigenvalues --- 0.35504 0.35516 0.35576 0.35606 0.35677 Eigenvalues --- 0.35797 0.35976 0.36030 0.36465 0.36906 Eigenvalues --- 0.38245 0.40622 0.41580 0.42601 0.43519 Eigenvalues --- 0.44071 0.45268 0.45771 0.45938 0.46304 Eigenvalues --- 0.46708 0.47071 0.47332 0.47753 0.48068 Eigenvalues --- 0.48604 0.49340 0.50825 0.52053 0.53397 Eigenvalues --- 0.53421 0.54252 0.55927 0.60416 0.65085 Eigenvalues --- 0.67697 0.70139 1.30858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.09066285D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89233036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 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0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 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-3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D118 3.14049 -0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.217732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962876 7.941681 6.658602 2 9 0 -2.021698 10.798225 2.891777 3 9 0 2.340154 9.548741 -0.065741 4 8 0 1.107771 8.410809 4.429561 5 7 0 1.137129 11.162252 5.060786 6 7 0 2.176240 10.890421 5.875312 7 7 0 2.718784 12.534249 4.423061 8 7 0 -0.480999 7.355524 6.489425 9 7 0 3.709339 4.232333 12.048004 10 6 0 3.097583 11.737403 5.457435 11 6 0 1.480012 12.138089 4.199618 12 6 0 -0.086317 10.389871 5.134533 13 6 0 -0.045587 9.171312 4.177168 14 6 0 -1.328662 8.303242 4.362008 15 6 0 -1.298339 7.074220 3.443603 16 6 0 -1.460460 7.856837 5.794849 17 6 0 -2.194794 7.253664 8.031967 18 6 0 -0.875203 7.013579 7.768239 19 6 0 2.936703 4.705275 11.327123 20 6 0 0.108125 6.427779 8.697544 21 6 0 -0.141883 6.379931 10.075010 22 6 0 0.780127 5.813275 10.940724 23 6 0 1.975538 5.291981 10.432129 24 6 0 2.241597 5.342763 9.059770 25 6 0 1.310178 5.908492 8.201744 26 6 0 0.055290 9.666598 2.739410 27 6 0 1.169642 9.361762 1.958931 28 6 0 1.256981 9.855252 0.666160 29 6 0 0.273914 10.652376 0.102185 30 6 0 -0.842609 10.962895 0.872022 31 6 0 -0.929584 10.468178 2.162355 32 1 0 4.074027 11.786680 5.917654 33 1 0 0.802477 12.521158 3.448664 34 1 0 0.991266 7.991010 5.300425 35 1 0 -2.195766 8.921235 4.114663 36 1 0 -2.751488 7.047846 8.934006 37 1 0 -1.055158 6.803850 10.478661 38 1 0 0.585948 5.779269 12.006693 39 1 0 3.170574 4.938220 8.674149 40 1 0 1.505585 5.945803 7.136349 41 1 0 1.963367 8.748340 2.365254 42 1 0 0.385680 11.017519 -0.911562 43 1 0 -1.644741 11.582281 0.488369 44 1 0 -0.932467 11.037372 4.898121 45 1 0 -0.174727 10.048384 6.167505 46 1 0 -0.408010 6.477764 3.652729 47 1 0 -2.184039 6.456674 3.607634 48 1 0 -1.277985 7.380597 2.395336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820231 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664641 4.225887 4.798062 0.000000 5 N 5.452993 3.849066 5.507447 2.823073 0.000000 6 N 5.976548 5.150987 6.092872 3.062727 1.347997 7 N 7.640064 5.275488 5.404254 4.426980 2.188767 8 N 2.555761 5.212391 7.465876 2.807286 4.376131 9 N 9.344698 12.640895 13.299688 9.070198 10.171590 10 C 7.251170 5.802732 5.989108 4.010249 2.081228 11 C 6.587541 3.970852 5.063384 3.752873 1.345897 12 C 4.073206 2.990386 5.799838 2.416510 1.448735 13 C 4.022447 2.864279 4.882263 1.404387 2.478596 14 C 2.841782 2.977721 5.883574 2.439742 3.839577 15 C 3.722820 3.833533 5.628266 2.923689 5.025813 16 C 1.735085 4.170682 7.187053 2.960863 4.267562 17 C 1.717396 6.246234 9.560649 5.022275 5.933522 18 C 2.539891 6.278367 8.839503 4.126889 5.347081 19 C 8.189899 11.526701 12.394046 8.040667 9.175946 20 C 3.985000 7.572574 9.566479 4.811172 6.058060 21 C 4.697756 8.640247 10.910394 6.128392 7.046198 22 C 6.072623 9.873475 11.727304 7.017818 7.956926 23 C 6.756356 10.156453 11.333941 6.819892 8.000896 24 C 6.293371 9.272643 10.048628 5.668977 7.146900 25 C 4.977362 7.950261 9.091951 4.531216 6.123525 26 C 5.238771 2.370164 3.619858 2.354003 2.965829 27 C 6.417261 3.621917 2.346136 2.648047 3.586688 28 C 7.574847 4.073366 1.342718 4.033840 4.586432 29 C 7.798158 3.615651 2.348522 4.944302 5.058937 30 C 6.863510 2.344520 3.606829 4.793038 4.637332 31 C 5.543798 1.354142 4.062138 3.677473 3.626837 32 H 8.053013 6.876834 6.619344 4.733877 3.122419 33 H 6.741898 3.354785 4.852912 4.236783 2.134844 34 H 4.181186 4.770744 5.748197 0.973760 3.183626 35 H 2.831891 2.246964 6.200332 3.357537 4.126197 36 H 2.453791 7.148879 10.638362 6.086179 6.859410 37 H 4.418925 8.628444 11.412580 6.622098 7.290758 38 H 6.772906 10.727136 12.768313 8.038048 8.804880 39 H 7.120563 9.733200 9.916258 5.859228 7.478627 40 H 4.917206 7.348750 8.096157 3.682555 5.626282 41 H 6.584178 4.512206 2.586957 2.259942 3.711541 42 H 8.830684 4.506544 2.587024 5.986981 6.021176 43 H 7.284451 2.556014 4.507961 5.759128 5.368634 44 H 4.099409 2.295437 6.129110 3.358713 2.079731 45 H 3.528902 3.834574 6.740002 2.710517 2.046092 46 H 4.207810 4.674337 5.550704 2.576378 5.129767 47 H 3.481413 4.403167 6.597188 3.915383 5.940056 48 H 4.618345 3.532669 4.883511 3.300189 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464701 6.428659 0.000000 9 N 9.207750 11.315598 7.629617 0.000000 10 C 1.319421 1.359552 5.750836 10.006793 0.000000 11 C 2.202126 1.319630 5.653469 11.360812 2.087867 12 C 2.432790 3.601824 3.346456 10.005916 3.472366 13 C 3.282612 4.360223 2.972070 10.022128 4.254811 14 C 4.611715 5.855506 2.478428 10.051283 5.708332 15 C 5.705200 6.848980 3.166103 10.353207 6.717509 16 C 4.736528 6.420753 1.301190 8.886270 5.995698 17 C 6.081373 8.065483 2.308009 7.753437 7.398742 18 C 5.284353 7.388150 1.381192 6.860739 6.590702 19 C 8.279890 10.440612 6.489054 1.157718 9.161328 20 C 5.670738 7.897830 2.466489 5.386494 6.901251 21 C 6.584503 8.831963 3.731381 4.830817 7.779373 22 C 7.306500 9.560848 4.876785 3.507953 8.398354 23 C 7.221315 9.439902 5.083079 2.596146 8.218882 24 C 6.396996 8.569962 4.250931 3.509539 7.389245 25 C 5.566145 7.756498 2.869538 4.833136 6.685974 26 C 3.978700 4.260551 4.437485 11.381266 4.575089 27 C 4.322971 4.305397 5.222546 11.599591 4.647597 28 C 5.389980 4.840268 6.571121 12.929720 5.466866 29 C 6.083133 5.309313 7.227445 13.990057 6.150536 30 C 5.843938 5.269018 6.685739 13.817499 6.095161 31 C 4.859062 4.763405 5.349148 12.575032 5.355984 32 H 2.099207 2.151593 6.380464 9.735623 1.080589 33 H 3.230348 2.149849 6.130034 12.292401 3.149118 34 H 3.184531 4.939139 1.996278 8.188126 4.300776 35 H 5.108035 6.107518 3.321351 10.945043 6.144378 36 H 6.957262 8.965105 3.350487 7.704959 8.263784 37 H 6.952180 9.151524 4.067924 5.637018 8.172998 38 H 8.139209 10.377389 5.836369 3.485726 9.203284 39 H 6.652134 8.716393 4.893911 3.488760 7.522065 40 H 5.146770 7.227821 2.520385 5.649502 6.236652 41 H 4.117565 4.374738 4.992359 10.825821 4.447756 42 H 7.020250 6.016813 8.302767 15.001194 6.959653 43 H 6.640612 5.952176 7.431854 14.707586 6.870613 44 H 3.261986 3.974663 4.036345 10.907601 4.128459 45 H 2.514249 4.194641 2.729273 9.137434 3.750333 46 H 5.575820 6.859391 2.970292 9.616401 6.573427 47 H 6.619101 7.851083 3.465976 10.531830 7.694374 48 H 6.029989 6.829784 4.171017 11.311895 6.892300 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336124 1.550191 0.000000 14 C 4.756162 2.548379 1.560126 0.000000 15 C 5.825253 3.914305 2.550550 1.534563 0.000000 16 C 5.433256 2.956442 2.519247 1.506546 2.483371 17 C 7.214479 4.761994 4.812062 3.914128 4.678559 18 C 6.674032 4.354090 4.270816 3.670322 4.345711 19 C 10.400481 8.933166 8.942113 8.924770 9.257287 20 C 7.397369 5.332075 5.290028 4.937467 5.477218 21 C 8.384937 6.363255 6.525766 6.143774 6.767199 22 C 9.270147 7.443642 7.596309 7.343461 7.881423 23 C 9.271404 7.635722 7.632738 7.538686 7.920489 24 C 8.389133 6.804408 6.612776 6.601526 6.860789 25 C 7.406331 5.607204 5.355493 5.238499 5.550062 26 C 3.204733 2.505951 1.524018 2.531182 3.008093 27 C 3.581201 3.566356 2.536460 3.624468 3.678048 28 C 4.212650 4.696448 3.806788 4.770071 4.688069 29 C 4.522275 5.052049 4.347541 5.121794 5.142009 30 C 4.224754 4.366845 3.843046 4.414748 4.684284 31 C 3.570042 3.090481 2.553974 3.112023 3.646440 32 H 3.131142 4.457894 5.180797 6.613881 7.562442 33 H 1.081539 2.859107 3.531486 4.813186 5.838029 34 H 4.318439 2.635002 1.931290 2.521940 3.087165 35 H 4.885358 2.765285 2.165576 1.093144 2.160361 36 H 8.138219 5.719114 5.870138 4.950113 5.679512 37 H 8.620184 6.508295 6.806829 6.303683 7.044450 38 H 10.108628 8.302781 8.556065 8.275105 8.863066 39 H 8.643931 7.270263 6.963160 7.082447 7.203631 40 H 6.853426 5.127490 4.644006 4.613831 4.771969 41 H 3.884447 3.816378 2.738217 3.875899 3.821549 42 H 5.345783 6.096883 5.430436 6.173881 6.111709 43 H 4.883275 5.043547 4.687996 5.084986 5.401483 44 H 2.742178 1.091383 2.188266 2.814223 4.237459 45 H 3.313248 1.091540 2.178847 2.763495 4.186621 46 H 5.991911 4.195690 2.767957 2.164035 1.091870 47 H 6.786324 4.711888 3.502371 2.170383 1.092123 48 H 5.787549 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609432 5.703029 0.000000 20 C 3.595594 2.535451 1.474348 4.228778 0.000000 21 C 4.715896 3.025207 2.502091 3.721552 1.400788 22 C 5.972972 4.402924 3.774322 2.455155 2.420963 23 C 6.315768 5.196214 4.264613 1.438428 2.790350 24 C 5.539450 4.938571 3.764853 2.455697 2.420779 25 C 4.155192 3.758076 2.486973 3.723078 1.400146 26 C 3.861145 6.236688 5.761375 10.327926 6.781747 27 C 4.888406 7.255707 6.591163 10.609825 7.425899 28 C 6.138535 8.540382 7.941086 11.958255 8.807416 29 C 6.574916 8.973695 8.563276 12.979124 9.578877 30 C 5.853509 8.176283 7.947073 12.757356 9.094502 31 C 4.505103 6.810742 6.585071 11.495747 7.753087 32 H 6.788910 8.019767 7.120537 8.983438 7.223157 33 H 5.690462 7.598473 7.197692 11.301020 8.072307 34 H 2.504679 4.260983 3.244871 7.134554 3.842401 35 H 2.120529 4.257471 4.328009 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600770 2.935606 37 H 4.817794 2.736314 2.724473 4.588993 2.160332 38 H 6.862294 5.069991 4.650051 2.672326 3.405782 39 H 6.185076 5.878848 4.636389 2.673430 3.405573 40 H 3.774797 4.025598 2.684694 4.598869 2.150006 41 H 4.927423 7.185819 6.345008 9.879719 6.994628 42 H 7.640294 10.040525 9.641593 14.004911 10.652589 43 H 6.486265 8.714663 8.629122 13.629432 9.850482 44 H 3.346447 5.072564 4.942851 9.818248 6.063563 45 H 2.568046 3.920121 3.501866 8.053041 4.426047 46 H 2.756479 4.792948 4.176457 8.557169 5.071395 47 H 2.695910 4.495556 4.397025 9.427613 5.582295 48 H 3.437556 5.712115 5.400466 10.232192 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416580 2.791421 2.407781 1.387011 0.000000 26 C 8.040651 9.090381 9.055525 7.963820 6.747976 27 C 8.745408 9.665200 9.434388 8.229421 7.135653 28 C 10.127247 11.051318 10.803421 9.580434 8.506748 29 C 10.857436 11.880533 11.761679 10.597268 9.443576 30 C 10.304832 11.425000 11.467208 10.398915 9.160038 31 C 8.941160 10.082212 10.179485 9.159728 7.891862 32 H 8.018132 8.471280 8.183230 7.399646 6.885421 33 H 9.083774 10.056200 10.119578 9.224150 8.159466 34 H 5.164907 6.049800 5.881151 4.765419 3.585560 35 H 6.797235 8.069105 8.395334 7.546505 6.170291 36 H 2.925413 4.245396 5.260438 5.277691 4.281526 37 H 1.084764 2.136120 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408234 3.875415 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140752 8.776163 7.516111 6.523497 42 H 11.936930 12.950537 12.805809 11.622166 10.488526 43 H 11.010301 12.182493 12.310673 11.291773 10.020957 44 H 7.008350 8.169285 8.490657 7.734506 6.499907 45 H 5.359779 6.452249 6.740477 6.028822 4.845801 46 H 6.428537 7.414047 7.283381 6.127376 4.895894 47 H 6.782568 7.935643 8.076652 7.110051 5.797921 48 H 7.827481 8.928380 8.918395 7.807363 6.525339 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544928 5.476054 6.264531 7.038976 7.092978 33 H 3.034772 3.512249 3.880201 3.869192 3.431264 34 H 3.200381 3.616126 5.002241 5.883805 5.639676 35 H 2.741193 4.020848 4.968504 5.019577 4.063758 36 H 7.287584 8.329534 9.607634 10.007335 9.163351 37 H 8.326128 9.169430 10.532911 11.146696 10.470450 38 H 10.063570 10.683280 12.069449 12.867083 12.364936 39 H 8.202662 8.286471 9.589939 10.701438 10.643098 40 H 5.939758 6.211867 7.563659 8.552678 8.362237 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405269 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983136 4.909235 4.960300 4.027790 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349247 3.698024 4.806164 5.522568 5.295055 47 H 4.008992 4.733385 5.660673 5.994466 5.439581 48 H 2.668672 3.179048 3.942083 4.286195 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393500 0.000000 33 H 2.978146 4.163942 0.000000 34 H 4.435483 4.928640 4.897642 0.000000 35 H 2.794237 7.125438 4.732068 3.525411 0.000000 36 H 7.802132 8.839829 8.525068 5.301007 5.200430 37 H 9.088675 8.481740 9.249825 5.693094 6.803291 38 H 11.008801 9.237536 10.896780 7.073196 8.938345 39 H 9.476033 7.437465 9.508655 5.044891 8.090175 40 H 7.150002 6.495995 7.571570 2.796071 5.628834 41 H 3.371672 5.128932 4.093360 3.183357 4.515386 42 H 3.388312 7.799596 4.631006 6.936517 6.026708 43 H 2.134222 7.888170 3.953949 6.557564 4.531535 44 H 2.794352 5.163903 2.704177 3.625316 2.586072 45 H 4.097226 4.597392 3.802845 2.518760 3.093416 46 H 4.291463 7.307744 6.166808 2.638710 3.062679 47 H 4.444621 8.538650 6.761842 3.911814 2.516202 48 H 3.115898 7.775881 5.644749 3.736529 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307169 0.000000 38 H 4.710539 2.465335 0.000000 39 H 6.291969 4.959198 4.300407 0.000000 40 H 4.750657 4.297057 4.959205 2.480371 0.000000 41 H 8.262568 8.872424 10.181847 7.468368 5.552218 42 H 11.069567 12.229807 13.941329 11.687573 9.578379 43 H 9.649600 11.089948 13.089030 11.590419 9.267690 44 H 5.959322 7.005725 8.971345 8.263957 6.072712 45 H 4.826640 5.467013 7.273245 6.602127 4.537982 46 H 5.805926 6.864290 8.441834 6.355401 4.010042 47 H 5.389036 6.971793 8.869943 7.526430 5.130900 48 H 6.710897 8.106937 9.920518 8.073313 5.681910 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476710 5.957375 4.500019 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526547 6.486298 6.131784 4.755637 4.373539 47 H 4.898593 6.915771 6.024327 4.920831 4.846715 48 H 3.518236 5.189466 4.628735 4.444696 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9464581103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000040 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3332. Iteration 1 A*A^-1 deviation from orthogonality is 4.76D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1313. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 5 cycles NFock= 5 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 -0.000000094 -0.000003859 -0.000001822 2 9 -0.000001104 -0.000001580 -0.000000311 3 9 0.000001473 0.000003775 0.000001396 4 8 0.000000601 0.000001353 0.000000034 5 7 -0.000002291 0.000000563 0.000001233 6 7 -0.000002771 0.000001840 0.000001478 7 7 -0.000003610 0.000002892 0.000002406 8 7 0.000000701 -0.000001501 -0.000000533 9 7 0.000001427 0.000001187 0.000000418 10 6 -0.000003056 0.000002558 0.000002430 11 6 -0.000003070 0.000001734 0.000001538 12 6 -0.000001685 0.000000247 0.000000522 13 6 0.000000375 -0.000000473 0.000000156 14 6 0.000000416 -0.000001278 -0.000000969 15 6 0.000002362 -0.000001017 -0.000001359 16 6 0.000000387 -0.000001548 -0.000001066 17 6 0.000000155 -0.000003294 -0.000001509 18 6 0.000000422 -0.000001901 -0.000001170 19 6 0.000000810 0.000000761 -0.000000164 20 6 0.000000416 -0.000001271 -0.000000706 21 6 -0.000000173 -0.000001806 -0.000000775 22 6 -0.000000066 -0.000001254 -0.000000400 23 6 0.000001008 0.000000045 -0.000000204 24 6 0.000001672 0.000000694 -0.000000403 25 6 0.000001403 0.000000011 -0.000000524 26 6 0.000000051 0.000000707 0.000000369 27 6 0.000000708 0.000002041 0.000000676 28 6 0.000001307 0.000002438 0.000000510 29 6 0.000000128 0.000001615 0.000000881 30 6 -0.000000288 0.000000349 0.000000117 31 6 -0.000000210 -0.000000217 -0.000000088 32 1 -0.000003458 0.000003558 0.000002845 33 1 -0.000003126 0.000001054 0.000001553 34 1 0.000000622 0.000000657 0.000000204 35 1 0.000000288 -0.000002204 -0.000001091 36 1 -0.000000142 -0.000004214 -0.000001904 37 1 -0.000000584 -0.000003012 -0.000001250 38 1 -0.000000359 -0.000001825 -0.000000732 39 1 0.000002094 0.000001799 0.000000174 40 1 0.000001780 0.000000626 -0.000000224 41 1 0.000001257 0.000002548 0.000000884 42 1 0.000000553 0.000002095 0.000000779 43 1 -0.000000677 -0.000000401 0.000000072 44 1 -0.000002206 -0.000001136 0.000000290 45 1 -0.000001968 -0.000000716 0.000000143 46 1 0.000002954 -0.000000201 -0.000000967 47 1 0.000003011 -0.000001857 -0.000001841 48 1 0.000002559 -0.000000583 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000090 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 108 110 112 207 DE= -1.82D-12 DEPred=-8.22D-11 R= 2.21D-02 Trust test= 2.21D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00191 0.00225 0.00419 0.00463 0.00511 Eigenvalues --- 0.00740 0.00989 0.01028 0.01499 0.01646 Eigenvalues --- 0.01717 0.01831 0.01904 0.02043 0.02107 Eigenvalues --- 0.02150 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02210 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02272 0.02288 0.02301 0.02390 0.02509 Eigenvalues --- 0.02537 0.02885 0.03565 0.04546 0.04660 Eigenvalues --- 0.04939 0.05184 0.05416 0.05568 0.05633 Eigenvalues --- 0.05688 0.06057 0.06687 0.07014 0.07413 Eigenvalues --- 0.08140 0.08535 0.08937 0.09626 0.12410 Eigenvalues --- 0.15095 0.15430 0.15673 0.15796 0.15911 Eigenvalues --- 0.15954 0.15972 0.15997 0.16004 0.16009 Eigenvalues --- 0.16019 0.16030 0.16193 0.17104 0.17896 Eigenvalues --- 0.18849 0.19988 0.20968 0.22011 0.22204 Eigenvalues --- 0.22817 0.22870 0.23313 0.24068 0.24176 Eigenvalues --- 0.24501 0.24565 0.24734 0.24948 0.25016 Eigenvalues --- 0.25310 0.25826 0.26081 0.26825 0.28462 Eigenvalues --- 0.28904 0.29827 0.30002 0.30570 0.32477 Eigenvalues --- 0.33300 0.33982 0.34259 0.34567 0.34621 Eigenvalues --- 0.34696 0.34906 0.35219 0.35385 0.35451 Eigenvalues --- 0.35507 0.35516 0.35576 0.35605 0.35690 Eigenvalues --- 0.35802 0.35977 0.36321 0.36858 0.36892 Eigenvalues --- 0.39178 0.40656 0.42013 0.42618 0.43635 Eigenvalues --- 0.44084 0.45315 0.45755 0.45926 0.46298 Eigenvalues --- 0.46839 0.47096 0.47336 0.47794 0.48088 Eigenvalues --- 0.48835 0.49340 0.50984 0.52090 0.53417 Eigenvalues --- 0.53693 0.54260 0.55927 0.60350 0.65150 Eigenvalues --- 0.67329 0.70354 1.30777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.66746030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91398701D-03 Quartic linear search produced a step of -0.58874. Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 0.00000 2.04711 R50 2.61662 0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 -0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90594 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 -0.00000 0.00000 0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 -0.00000 0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 -0.00000 0.00000 2.09274 A57 2.09032 -0.00000 -0.00000 0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 -0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 -0.00000 0.00000 -0.00000 2.10452 A64 2.08301 -0.00000 -0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 0.00000 -0.00000 2.09429 A71 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 -0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 0.00000 2.07351 A74 2.14073 -0.00000 -0.00000 0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 -0.00000 0.00000 2.06298 A76 2.09626 -0.00000 -0.00000 0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 0.00000 -0.00000 0.00000 2.12395 A78 2.07865 -0.00000 -0.00000 0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 -0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 -0.00000 -0.00000 0.00000 -0.00000 2.07909 A82 2.05504 0.00000 -0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 -0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 -0.00000 0.00000 3.14086 A85 3.14268 -0.00000 -0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 D2 3.12135 0.00000 0.00000 -0.00001 -0.00000 3.12134 D3 0.00730 -0.00000 -0.00000 0.00000 -0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.21176 0.00000 0.00000 -0.00001 -0.00000 1.21176 D6 -0.90989 -0.00000 0.00000 -0.00001 -0.00001 -0.90989 D7 -3.00711 -0.00000 0.00000 -0.00001 -0.00001 -3.00711 D8 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 -0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D12 -3.07727 -0.00000 -0.00001 0.00000 -0.00000 -3.07727 D13 0.07166 -0.00000 -0.00000 -0.00000 -0.00001 0.07166 D14 -1.57959 0.00000 0.00002 0.00001 0.00002 -1.57957 D15 2.56551 0.00000 0.00002 0.00001 0.00003 2.56554 D16 0.51205 0.00000 0.00002 0.00001 0.00003 0.51208 D17 1.48215 0.00000 0.00002 0.00001 0.00003 1.48218 D18 -0.65594 0.00000 0.00002 0.00001 0.00003 -0.65591 D19 -2.70940 0.00000 0.00002 0.00001 0.00003 -2.70936 D20 -0.00332 0.00000 0.00000 -0.00000 0.00000 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D23 -3.13632 -0.00000 -0.00000 0.00000 0.00000 -3.13632 D24 0.00591 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 3.13979 -0.00000 -0.00000 0.00000 0.00000 3.13979 D26 -0.00638 -0.00000 -0.00000 0.00000 -0.00000 -0.00638 D27 -3.12794 -0.00000 -0.00001 0.00001 0.00000 -3.12794 D28 0.01236 0.00000 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-0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.067018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962879 7.941657 6.658590 2 9 0 -2.021694 10.798229 2.891786 3 9 0 2.340153 9.548749 -0.065743 4 8 0 1.107777 8.410807 4.429559 5 7 0 1.137130 11.162253 5.060785 6 7 0 2.176257 10.890410 5.875285 7 7 0 2.718763 12.534276 4.423064 8 7 0 -0.480996 7.355520 6.489424 9 7 0 3.709333 4.232344 12.048018 10 6 0 3.097587 11.737407 5.457411 11 6 0 1.479990 12.138114 4.199635 12 6 0 -0.086313 10.389867 5.134538 13 6 0 -0.045581 9.171310 4.177170 14 6 0 -1.328656 8.303238 4.362005 15 6 0 -1.298329 7.074218 3.443597 16 6 0 -1.460457 7.856829 5.794845 17 6 0 -2.194798 7.253641 8.031957 18 6 0 -0.875204 7.013568 7.768235 19 6 0 2.936697 4.705281 11.327133 20 6 0 0.108122 6.427772 8.697543 21 6 0 -0.141870 6.379967 10.075014 22 6 0 0.780138 5.813314 10.940732 23 6 0 1.975532 5.291982 10.432136 24 6 0 2.241576 5.342722 9.059772 25 6 0 1.310158 5.908446 8.201742 26 6 0 0.055295 9.666601 2.739414 27 6 0 1.169645 9.361767 1.958931 28 6 0 1.256982 9.855259 0.666161 29 6 0 0.273913 10.652383 0.102189 30 6 0 -0.842608 10.962902 0.872029 31 6 0 -0.929580 10.468183 2.162361 32 1 0 4.074040 11.786679 5.917613 33 1 0 0.802437 12.521196 3.448703 34 1 0 0.991276 7.991009 5.300423 35 1 0 -2.195761 8.921229 4.114659 36 1 0 -2.751495 7.047812 8.933992 37 1 0 -1.055130 6.803919 10.478664 38 1 0 0.585973 5.779342 12.006704 39 1 0 3.170541 4.938150 8.674151 40 1 0 1.505553 5.945727 7.136343 41 1 0 1.963370 8.748343 2.365252 42 1 0 0.385677 11.017528 -0.911557 43 1 0 -1.644741 11.582289 0.488378 44 1 0 -0.932465 11.037365 4.898129 45 1 0 -0.174719 10.048378 6.167509 46 1 0 -0.407998 6.477764 3.652723 47 1 0 -2.184027 6.456669 3.607626 48 1 0 -1.277974 7.380598 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820233 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664646 4.225886 4.798062 0.000000 5 N 5.453007 3.849057 5.507445 2.823076 0.000000 6 N 5.976573 5.150976 6.092842 3.062712 1.347996 7 N 7.640077 5.275472 5.404267 4.426998 2.188767 8 N 2.555761 5.212389 7.465878 2.807290 4.376135 9 N 9.344697 12.640890 13.299700 9.070203 10.171592 10 C 7.251193 5.802717 5.989087 4.010248 2.081227 11 C 6.587549 3.970838 5.063412 3.752896 1.345897 12 C 4.073217 2.990384 5.799839 2.416511 1.448734 13 C 4.022452 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883571 2.439742 3.839578 15 C 3.722815 3.833538 5.628261 2.923686 5.025812 16 C 1.735085 4.170680 7.187052 2.960866 4.267567 17 C 1.717396 6.246233 9.560650 5.022281 5.933536 18 C 2.539891 6.278364 8.839506 4.126894 5.347089 19 C 8.189897 11.526697 12.394058 8.040672 9.175949 20 C 3.985000 7.572571 9.566485 4.811178 6.058067 21 C 4.697757 8.640228 10.910387 6.128384 7.046175 22 C 6.072624 9.873458 11.727301 7.017812 7.956906 23 C 6.756355 10.156448 11.333951 6.819897 8.000900 24 C 6.293369 9.272653 10.048652 5.668997 7.146932 25 C 4.977359 7.950273 9.091974 4.531240 6.123564 26 C 5.238773 2.370164 3.619858 2.354003 2.965823 27 C 6.417262 3.621917 2.346136 2.648047 3.586684 28 C 7.574846 4.073366 1.342717 4.033840 4.586428 29 C 7.798156 3.615651 2.348522 4.944301 5.058931 30 C 6.863508 2.344520 3.606829 4.793038 4.637325 31 C 5.543799 1.354142 4.062138 3.677473 3.626829 32 H 8.053040 6.876818 6.619308 4.733870 3.122419 33 H 6.741896 3.354771 4.852972 4.236816 2.134843 34 H 4.181194 4.770744 5.748196 0.973760 3.183628 35 H 2.831892 2.246964 6.200327 3.357537 4.126198 36 H 2.453792 7.148880 10.638363 6.086185 6.859428 37 H 4.418927 8.628411 11.412560 6.622079 7.290712 38 H 6.772908 10.727110 12.768302 8.038036 8.804845 39 H 7.120560 9.733220 9.916295 5.859258 7.478678 40 H 4.917201 7.348776 8.096195 3.682598 5.626351 41 H 6.584179 4.512206 2.586957 2.259941 3.711541 42 H 8.830681 4.506544 2.587024 5.986981 6.021171 43 H 7.284449 2.556014 4.507962 5.759128 5.368626 44 H 4.099416 2.295434 6.129113 3.358713 2.079730 45 H 3.528919 3.834574 6.740003 2.710518 2.046094 46 H 4.207806 4.674341 5.550700 2.576374 5.129766 47 H 3.481404 4.403171 6.597181 3.915380 5.940056 48 H 4.618340 3.532674 4.883503 3.300185 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464707 6.428672 0.000000 9 N 9.207758 11.315619 7.629617 0.000000 10 C 1.319421 1.359553 5.750847 10.006813 0.000000 11 C 2.202126 1.319630 5.653478 11.360823 2.087867 12 C 2.432791 3.601824 3.346454 10.005910 3.472367 13 C 3.282601 4.360230 2.972070 10.022127 4.254807 14 C 4.611712 5.855511 2.478428 10.051284 5.708332 15 C 5.705188 6.848987 3.166105 10.353211 6.717504 16 C 4.736536 6.420762 1.301190 8.886270 5.995708 17 C 6.081401 8.065500 2.308009 7.753435 7.398769 18 C 5.284371 7.388166 1.381191 6.860739 6.590724 19 C 8.279900 10.440634 6.489054 1.157718 9.161349 20 C 5.670755 7.897849 2.466489 5.386493 6.901274 21 C 6.584491 8.831946 3.731376 4.830817 7.779363 22 C 7.306490 9.560836 4.876782 3.507953 8.398348 23 C 7.221328 9.439924 5.083079 2.596146 8.218904 24 C 6.397036 8.570019 4.250935 3.509539 7.389300 25 C 5.566192 7.756558 2.869545 4.833136 6.686033 26 C 3.978678 4.260551 4.437486 11.381268 4.575073 27 C 4.322944 4.305407 5.222548 11.599598 4.647579 28 C 5.389952 4.840274 6.571123 12.929728 5.466845 29 C 6.083108 5.309309 7.227445 13.990062 6.150513 30 C 5.843918 5.269006 6.685738 13.817500 6.095140 31 C 4.859044 4.763395 5.349147 12.575032 5.355966 32 H 2.099207 2.151593 6.380477 9.735649 1.080589 33 H 3.230347 2.149850 6.130040 12.292410 3.149119 34 H 3.184521 4.939154 1.996284 8.188128 4.300778 35 H 5.108035 6.107518 3.321351 10.945043 6.144378 36 H 6.957297 8.965126 3.350487 7.704954 8.263817 37 H 6.952148 9.151478 4.067914 5.637019 8.172964 38 H 8.139184 10.377357 5.836364 3.485726 9.203259 39 H 6.652191 8.716477 4.893917 3.488759 7.522142 40 H 5.146844 7.227915 2.520396 5.649503 6.236742 41 H 4.117536 4.374757 4.992362 10.825831 4.447741 42 H 7.020225 6.016809 8.302767 15.001200 6.959630 43 H 6.640594 5.952159 7.431852 14.707586 6.870592 44 H 3.261990 3.974657 4.036339 10.907590 4.128459 45 H 2.514259 4.194641 2.729272 9.137423 3.750339 46 H 5.575805 6.859402 2.970295 9.616408 6.573422 47 H 6.619094 7.851088 3.465978 10.531834 7.694371 48 H 6.029973 6.829788 4.171019 11.311901 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756168 2.548381 1.560126 0.000000 15 C 5.825264 3.914306 2.550549 1.534563 0.000000 16 C 5.433262 2.956444 2.519248 1.506547 2.483371 17 C 7.214488 4.762002 4.812065 3.914128 4.678557 18 C 6.674042 4.354091 4.270817 3.670323 4.345711 19 C 10.400493 8.933160 8.942113 8.924771 9.257291 20 C 7.397379 5.332074 5.290029 4.937468 5.477221 21 C 8.384913 6.363229 6.525752 6.143769 6.767205 22 C 9.270129 7.443619 7.596297 7.343458 7.881429 23 C 9.271416 7.635717 7.632738 7.538687 7.920492 24 C 8.389179 6.804426 6.612790 6.601532 6.860789 25 C 7.406381 5.607228 5.355510 5.238506 5.550060 26 C 3.204743 2.505950 1.524018 2.531182 3.008093 27 C 3.581225 3.566356 2.536460 3.624467 3.678045 28 C 4.212671 4.696450 3.806789 4.770069 4.688065 29 C 4.522287 5.052050 4.347542 5.121791 5.142005 30 C 4.224754 4.366845 3.843047 4.414747 4.684283 31 C 3.570040 3.090480 2.553975 3.112022 3.646442 32 H 3.131142 4.457894 5.180789 6.613879 7.562433 33 H 1.081539 2.859105 3.531506 4.813195 5.838049 34 H 4.318456 2.635001 1.931290 2.521943 3.087167 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138230 5.719124 5.870142 4.950113 5.679509 37 H 8.620132 6.508249 6.806802 6.303672 7.044456 38 H 10.108590 8.302745 8.556046 8.275100 8.863075 39 H 8.644001 7.270294 6.963184 7.082456 7.203629 40 H 6.853509 5.127538 4.644041 4.613843 4.771962 41 H 3.884478 3.816378 2.738217 3.875897 3.821544 42 H 5.345794 6.096884 5.430437 6.173878 6.111705 43 H 4.883268 5.043547 4.687996 5.084985 5.401484 44 H 2.742168 1.091383 2.188266 2.814222 4.237459 45 H 3.313244 1.091540 2.178848 2.763499 4.186625 46 H 5.991927 4.195689 2.767956 2.164035 1.091870 47 H 6.786333 4.711890 3.502371 2.170383 1.092123 48 H 5.787559 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025212 2.502091 3.721552 1.400788 22 C 5.972970 4.402927 3.774322 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539453 4.938566 3.764853 2.455697 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236690 5.761376 10.327928 6.781749 27 C 4.888406 7.255709 6.591165 10.609833 7.425904 28 C 6.138534 8.540383 7.941088 11.958263 8.807420 29 C 6.574914 8.973694 8.563277 12.979130 9.578880 30 C 5.853507 8.176282 7.947072 12.757357 9.094502 31 C 4.505102 6.810742 6.585070 11.495746 7.753087 32 H 6.788921 8.019801 7.120562 8.983466 7.223185 33 H 5.690466 7.598472 7.197695 11.301029 8.072312 34 H 2.504686 4.260992 3.244878 7.134557 3.842407 35 H 2.120530 4.257473 4.328009 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736324 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405573 40 H 3.774804 4.025588 2.684693 4.598869 2.150006 41 H 4.927423 7.185822 6.345012 9.879729 6.994635 42 H 7.640292 10.040524 9.641593 14.004917 10.652592 43 H 6.486263 8.714662 8.629120 13.629432 9.850480 44 H 3.346444 5.072566 4.942847 9.818238 6.063557 45 H 2.568052 3.920133 3.501868 8.053032 4.426044 46 H 2.756479 4.792946 4.176459 8.557175 5.071399 47 H 2.695909 4.495552 4.397024 9.427617 5.582297 48 H 3.437556 5.712113 5.400466 10.232197 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040638 9.090371 9.055527 7.963837 6.747995 27 C 8.745399 9.665194 9.434394 8.229441 7.135675 28 C 10.127238 11.051312 10.803429 9.580456 8.506770 29 C 10.857423 11.880524 11.761683 10.597287 9.443595 30 C 10.304817 11.424987 11.467209 10.398931 9.160055 31 C 8.941145 10.082199 10.179484 9.159742 7.891878 32 H 8.018130 8.471280 8.183259 7.399707 6.885485 33 H 9.083744 10.056176 10.119586 9.224192 8.159511 34 H 5.164900 6.049794 5.881154 4.765436 3.585583 35 H 6.797228 8.069101 8.395334 7.546511 6.170298 36 H 2.925422 4.245400 5.260434 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140749 8.776172 7.516134 6.523520 42 H 11.936918 12.950529 12.805814 11.622185 10.488546 43 H 11.010284 12.182479 12.310672 11.291787 10.020973 44 H 7.008319 8.169257 8.490648 7.734519 6.499925 45 H 5.359749 6.452223 6.740469 6.028837 4.845823 46 H 6.428546 7.414056 7.283387 6.127376 4.895891 47 H 6.782580 7.935655 8.076655 7.110045 5.797911 48 H 7.827485 8.928386 8.918399 7.807365 6.525340 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544907 5.476026 6.264499 7.038945 7.092951 33 H 3.034802 3.512300 3.880254 3.869231 3.431283 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287586 8.329538 9.607636 10.007335 9.163352 37 H 8.326102 9.169408 10.532889 11.146670 10.470421 38 H 10.063552 10.683267 12.069435 12.867066 12.364915 39 H 8.202689 8.286504 9.589972 10.701469 10.643125 40 H 5.939794 6.211905 7.563696 8.552711 8.362269 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349248 3.698022 4.806161 5.522566 5.295055 47 H 4.008992 4.733382 5.660669 5.994461 5.439579 48 H 2.668672 3.179043 3.942078 4.286191 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393478 0.000000 33 H 2.978158 4.163942 0.000000 34 H 4.435483 4.928637 4.897665 0.000000 35 H 2.794234 7.125437 4.732067 3.525415 0.000000 36 H 7.802133 8.839871 8.525066 5.301016 5.200433 37 H 9.088645 8.481713 9.249765 5.693077 6.803278 38 H 11.008779 9.237518 10.896735 7.073185 8.938338 39 H 9.476057 7.437550 9.508723 5.044916 8.090184 40 H 7.150034 6.496087 7.571648 2.796116 5.628847 41 H 3.371672 5.128907 4.093415 3.183356 4.515383 42 H 3.388311 7.799563 4.631045 6.936517 6.026702 43 H 2.134222 7.888144 3.953954 6.557564 4.531531 44 H 2.794352 5.163904 2.704159 3.625314 2.586073 45 H 4.097226 4.597400 3.802837 2.518759 3.093424 46 H 4.291465 7.307733 6.166835 2.638711 3.062679 47 H 4.444622 8.538644 6.761857 3.911816 2.516202 48 H 3.115900 7.775864 5.644772 3.736530 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307195 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750641 4.297056 4.959206 2.480373 0.000000 41 H 8.262572 8.872405 10.181837 7.468403 5.552258 42 H 11.069567 12.229781 13.941312 11.687604 9.578413 43 H 9.649599 11.089917 13.089007 11.590444 9.267719 44 H 5.959328 7.005675 8.971304 8.263983 6.072752 45 H 4.826655 5.466964 7.273206 6.602155 4.538029 46 H 5.805922 6.864300 8.441846 6.355398 4.010031 47 H 5.389030 6.971811 8.869960 7.526418 5.130878 48 H 6.710893 8.106940 9.920525 8.073315 5.681907 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526542 6.486296 6.131785 4.755635 4.373541 47 H 4.898587 6.915766 6.024326 4.920831 4.846720 48 H 3.518229 5.189461 4.628736 4.444696 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363023 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457475477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000037 0.000001 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2587 2469. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000003718 -0.000001751 2 9 -0.000001081 -0.000001550 -0.000000372 3 9 0.000001608 0.000003771 0.000001252 4 8 0.000000583 0.000001128 0.000000364 5 7 -0.000002348 0.000000954 0.000001433 6 7 -0.000002789 0.000001949 0.000001587 7 7 -0.000003383 0.000002864 0.000002377 8 7 0.000000465 -0.000001203 -0.000000900 9 7 0.000001185 0.000001264 0.000000199 10 6 -0.000003200 0.000002573 0.000002420 11 6 -0.000003166 0.000001276 0.000001574 12 6 -0.000001654 -0.000000224 0.000000400 13 6 -0.000000028 0.000000030 -0.000000088 14 6 0.000000747 -0.000001241 -0.000000804 15 6 0.000002350 -0.000000995 -0.000001292 16 6 0.000000792 -0.000002062 -0.000000881 17 6 0.000000014 -0.000003255 -0.000001414 18 6 0.000000531 -0.000001898 -0.000001338 19 6 0.000001032 0.000000732 0.000000034 20 6 0.000000566 -0.000001245 -0.000000761 21 6 -0.000000138 -0.000002068 -0.000000795 22 6 0.000000049 -0.000001265 -0.000000601 23 6 0.000000946 0.000000023 -0.000000251 24 6 0.000001493 0.000000762 -0.000000191 25 6 0.000001450 0.000000204 -0.000000456 26 6 0.000000158 0.000000556 0.000000144 27 6 0.000000683 0.000002010 0.000000745 28 6 0.000000965 0.000002428 0.000000882 29 6 0.000000397 0.000001664 0.000000636 30 6 -0.000000314 0.000000313 0.000000258 31 6 -0.000000221 -0.000000323 0.000000060 32 1 -0.000003459 0.000003617 0.000002820 33 1 -0.000003070 0.000001141 0.000001454 34 1 0.000000635 0.000000694 0.000000102 35 1 0.000000259 -0.000002112 -0.000001044 36 1 -0.000000195 -0.000004180 -0.000001874 37 1 -0.000000664 -0.000003019 -0.000001206 38 1 -0.000000374 -0.000001854 -0.000000747 39 1 0.000002098 0.000001817 0.000000169 40 1 0.000001797 0.000000635 -0.000000236 41 1 0.000001223 0.000002639 0.000000826 42 1 0.000000517 0.000002098 0.000000794 43 1 -0.000000735 -0.000000379 0.000000028 44 1 -0.000002204 -0.000001070 0.000000308 45 1 -0.000001863 -0.000000769 0.000000133 46 1 0.000002893 -0.000000155 -0.000000996 47 1 0.000002960 -0.000001917 -0.000001859 48 1 0.000002590 -0.000000641 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004180 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000057 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 110 112 208 DE= -2.18D-11 DEPred=-1.07D-11 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00195 0.00220 0.00427 0.00465 0.00599 Eigenvalues --- 0.00720 0.00992 0.01031 0.01513 0.01645 Eigenvalues --- 0.01721 0.01831 0.01903 0.02044 0.02107 Eigenvalues --- 0.02151 0.02156 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02233 0.02239 0.02260 Eigenvalues --- 0.02272 0.02287 0.02301 0.02392 0.02510 Eigenvalues --- 0.02543 0.02883 0.03562 0.04548 0.04655 Eigenvalues --- 0.04940 0.05166 0.05416 0.05570 0.05651 Eigenvalues --- 0.05706 0.06054 0.06679 0.07015 0.07437 Eigenvalues --- 0.08115 0.08495 0.08917 0.09634 0.12421 Eigenvalues --- 0.15084 0.15423 0.15669 0.15801 0.15911 Eigenvalues --- 0.15951 0.15972 0.15997 0.16004 0.16009 Eigenvalues --- 0.16019 0.16030 0.16193 0.17119 0.17879 Eigenvalues --- 0.18855 0.20005 0.20943 0.22012 0.22192 Eigenvalues --- 0.22807 0.22862 0.23309 0.23958 0.24150 Eigenvalues --- 0.24492 0.24581 0.24739 0.24949 0.25014 Eigenvalues --- 0.25308 0.25807 0.26064 0.26821 0.28399 Eigenvalues --- 0.28945 0.29793 0.30001 0.30575 0.32470 Eigenvalues --- 0.33186 0.33910 0.34266 0.34567 0.34625 Eigenvalues --- 0.34697 0.34868 0.35193 0.35383 0.35450 Eigenvalues --- 0.35505 0.35517 0.35575 0.35607 0.35699 Eigenvalues --- 0.35788 0.35979 0.36281 0.36611 0.36908 Eigenvalues --- 0.38861 0.40661 0.41838 0.42618 0.43638 Eigenvalues --- 0.44103 0.45319 0.45744 0.45932 0.46296 Eigenvalues --- 0.46849 0.47082 0.47317 0.47795 0.48090 Eigenvalues --- 0.48715 0.49377 0.50976 0.52131 0.53409 Eigenvalues --- 0.53493 0.54274 0.55927 0.60376 0.64816 Eigenvalues --- 0.67411 0.70838 1.30809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.04605841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94819968D-03 Quartic linear search produced a step of -0.24669. Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 -0.00000 0.00000 0.00000 1.91840 A20 1.90478 -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 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.218857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962883 7.941647 6.658589 2 9 0 -2.021696 10.798228 2.891782 3 9 0 2.340154 9.548746 -0.065741 4 8 0 1.107773 8.410806 4.429558 5 7 0 1.137132 11.162249 5.060787 6 7 0 2.176252 10.890407 5.875297 7 7 0 2.718777 12.534261 4.423069 8 7 0 -0.480996 7.355524 6.489425 9 7 0 3.709340 4.232352 12.048016 10 6 0 3.097589 11.737397 5.457425 11 6 0 1.480004 12.138104 4.199633 12 6 0 -0.086314 10.389869 5.134536 13 6 0 -0.045584 9.171310 4.177169 14 6 0 -1.328661 8.303242 4.362007 15 6 0 -1.298341 7.074223 3.443595 16 6 0 -1.460460 7.856829 5.794846 17 6 0 -2.194800 7.253634 8.031956 18 6 0 -0.875205 7.013568 7.768235 19 6 0 2.936703 4.705288 11.327132 20 6 0 0.108124 6.427775 8.697543 21 6 0 -0.141872 6.379959 10.075012 22 6 0 0.780137 5.813308 10.940730 23 6 0 1.975537 5.291988 10.432134 24 6 0 2.241585 5.342739 9.059772 25 6 0 1.310166 5.908462 8.201742 26 6 0 0.055292 9.666600 2.739413 27 6 0 1.169644 9.361766 1.958931 28 6 0 1.256982 9.855257 0.666161 29 6 0 0.273914 10.652381 0.102188 30 6 0 -0.842608 10.962900 0.872027 31 6 0 -0.929582 10.468182 2.162359 32 1 0 4.074038 11.786668 5.917634 33 1 0 0.802458 12.521183 3.448694 34 1 0 0.991272 7.991011 5.300424 35 1 0 -2.195764 8.921236 4.114664 36 1 0 -2.751497 7.047801 8.933990 37 1 0 -1.055138 6.803900 10.478661 38 1 0 0.585968 5.779327 12.006701 39 1 0 3.170555 4.938177 8.674152 40 1 0 1.505564 5.945751 7.136345 41 1 0 1.963368 8.748342 2.365253 42 1 0 0.385679 11.017525 -0.911559 43 1 0 -1.644741 11.582287 0.488374 44 1 0 -0.932462 11.037370 4.898123 45 1 0 -0.174725 10.048382 6.167507 46 1 0 -0.408010 6.477767 3.652716 47 1 0 -2.184039 6.456676 3.607627 48 1 0 -1.277990 7.380606 2.395330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820241 0.000000 3 F 8.713299 5.416076 0.000000 4 O 4.664647 4.225886 4.798061 0.000000 5 N 5.453015 3.849064 5.507445 2.823075 0.000000 6 N 5.976574 5.150983 6.092853 3.062716 1.347996 7 N 7.640085 5.275484 5.404265 4.426992 2.188767 8 N 2.555761 5.212389 7.465876 2.807287 4.376128 9 N 9.344697 12.640891 13.299693 9.070200 10.171583 10 C 7.251195 5.802727 5.989096 4.010248 2.081227 11 C 6.587560 3.970848 5.063403 3.752888 1.345897 12 C 4.073227 2.990385 5.799837 2.416511 1.448734 13 C 4.022455 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977720 5.883573 2.439742 3.839577 15 C 3.722809 3.833530 5.628263 2.923689 5.025813 16 C 1.735085 4.170683 7.187053 2.960865 4.267567 17 C 1.717396 6.246239 9.560651 5.022281 5.933539 18 C 2.539891 6.278367 8.839504 4.126892 5.347086 19 C 8.189898 11.526698 12.394051 8.040669 9.175940 20 C 3.985000 7.572573 9.566482 4.811175 6.058061 21 C 4.697757 8.640234 10.910387 6.128385 7.046177 22 C 6.072624 9.873462 11.727300 7.017813 7.956905 23 C 6.756355 10.156449 11.333946 6.819894 8.000891 24 C 6.293369 9.272650 10.048642 5.668990 7.146915 25 C 4.977360 7.950270 9.091965 4.531232 6.123546 26 C 5.238777 2.370164 3.619858 2.354002 2.965826 27 C 6.417265 3.621917 2.346136 2.648046 3.586685 28 C 7.574850 4.073366 1.342718 4.033839 4.586429 29 C 7.798161 3.615651 2.348522 4.944301 5.058935 30 C 6.863515 2.344520 3.606829 4.793037 4.637330 31 C 5.543805 1.354142 4.062138 3.677472 3.626834 32 H 8.053040 6.876828 6.619323 4.733872 3.122419 33 H 6.741911 3.354783 4.852952 4.236805 2.134843 34 H 4.181195 4.770745 5.748196 0.973760 3.183623 35 H 2.831893 2.246963 6.200332 3.357537 4.126196 36 H 2.453792 7.148887 10.638364 6.086185 6.859433 37 H 4.418927 8.628420 11.412564 6.622083 7.290721 38 H 6.772908 10.727117 12.768303 8.038038 8.804848 39 H 7.120560 9.733214 9.916281 5.859248 7.478655 40 H 4.917202 7.348770 8.096182 3.682585 5.626325 41 H 6.584181 4.512205 2.586957 2.259940 3.711539 42 H 8.830686 4.506544 2.587024 5.986980 6.021175 43 H 7.284456 2.556014 4.507962 5.759128 5.368632 44 H 4.099432 2.295435 6.129108 3.358713 2.079730 45 H 3.528926 3.834572 6.740003 2.710521 2.046093 46 H 4.207802 4.674333 5.550697 2.576378 5.129767 47 H 3.481394 4.403165 6.597185 3.915383 5.940056 48 H 4.618334 3.532663 4.883510 3.300191 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464697 6.428661 0.000000 9 N 9.207742 11.315597 7.629618 0.000000 10 C 1.319421 1.359553 5.750835 10.006790 0.000000 11 C 2.202126 1.319630 5.653471 11.360809 2.087867 12 C 2.432790 3.601824 3.346452 10.005909 3.472366 13 C 3.282604 4.360229 2.972068 10.022126 4.254809 14 C 4.611712 5.855510 2.478429 10.051285 5.708332 15 C 5.705193 6.848986 3.166111 10.353219 6.717507 16 C 4.736532 6.420760 1.301190 8.886270 5.995704 17 C 6.081397 8.065502 2.308009 7.753435 7.398765 18 C 5.284362 7.388159 1.381191 6.860739 6.590713 19 C 8.279884 10.440613 6.489055 1.157718 9.161326 20 C 5.670742 7.897836 2.466489 5.386493 6.901258 21 C 6.584486 8.831943 3.731377 4.830817 7.779355 22 C 7.306482 9.560829 4.876782 3.507953 8.398336 23 C 7.221312 9.439904 5.083080 2.596146 8.218883 24 C 6.397013 8.569990 4.250935 3.509539 7.389269 25 C 5.566168 7.756531 2.869544 4.833136 6.686004 26 C 3.978686 4.260555 4.437484 11.381266 4.575081 27 C 4.322953 4.305405 5.222546 11.599594 4.647586 28 C 5.389962 4.840275 6.571121 12.929723 5.466855 29 C 6.083119 5.309316 7.227444 13.990058 6.150526 30 C 5.843927 5.269017 6.685737 13.817498 6.095152 31 C 4.859052 4.763404 5.349146 12.575030 5.355976 32 H 2.099207 2.151593 6.380464 9.735619 1.080589 33 H 3.230347 2.149850 6.130035 12.292397 3.149119 34 H 3.184518 4.939145 1.996281 8.188126 4.300771 35 H 5.108032 6.107518 3.321350 10.945043 6.144377 36 H 6.957293 8.965129 3.350487 7.704954 8.263814 37 H 6.952149 9.151484 4.067916 5.637019 8.172965 38 H 8.139181 10.377355 5.836365 3.485726 9.203253 39 H 6.652162 8.716438 4.893917 3.488759 7.522104 40 H 5.146814 7.227878 2.520395 5.649502 6.236705 41 H 4.117545 4.374750 4.992359 10.825825 4.447745 42 H 7.020237 6.016817 8.302766 15.001196 6.959643 43 H 6.640604 5.952173 7.431852 14.707584 6.870605 44 H 3.261989 3.974658 4.036341 10.907592 4.128459 45 H 2.514256 4.194641 2.729270 9.137426 3.750337 46 H 5.575811 6.859400 2.970303 9.616420 6.573425 47 H 6.619096 7.851088 3.465983 10.531842 7.694372 48 H 6.029980 6.829790 4.171024 11.311910 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825262 3.914306 2.550550 1.534563 0.000000 16 C 5.433262 2.956446 2.519248 1.506547 2.483371 17 C 7.214494 4.762009 4.812068 3.914128 4.678555 18 C 6.674039 4.354093 4.270817 3.670323 4.345714 19 C 10.400479 8.933159 8.942112 8.924772 9.257299 20 C 7.397372 5.332074 5.290028 4.937469 5.477226 21 C 8.384915 6.363236 6.525755 6.143770 6.767209 22 C 9.270126 7.443624 7.596299 7.343459 7.881434 23 C 9.271404 7.635716 7.632737 7.538688 7.920499 24 C 8.389156 6.804419 6.612785 6.601533 6.860799 25 C 7.406359 5.607220 5.355505 5.238506 5.550069 26 C 3.204742 2.505950 1.524018 2.531182 3.008091 27 C 3.581218 3.566355 2.536460 3.624468 3.678046 28 C 4.212666 4.696448 3.806788 4.770071 4.688066 29 C 4.522287 5.052049 4.347542 5.121792 5.142004 30 C 4.224760 4.366844 3.843046 4.414747 4.684279 31 C 3.570046 3.090481 2.553974 3.112022 3.646437 32 H 3.131142 4.457894 5.180792 6.613879 7.562437 33 H 1.081539 2.859105 3.531501 4.813194 5.838044 34 H 4.318447 2.635001 1.931290 2.521944 3.087173 35 H 4.885359 2.765285 2.165576 1.093144 2.160361 36 H 8.138238 5.719132 5.870145 4.950113 5.679506 37 H 8.620143 6.508262 6.806808 6.303674 7.044457 38 H 10.108593 8.302754 8.556050 8.275101 8.863078 39 H 8.643970 7.270283 6.963176 7.082456 7.203640 40 H 6.853478 5.127524 4.644031 4.613843 4.771973 41 H 3.884466 3.816377 2.738217 3.875899 3.821549 42 H 5.345795 6.096883 5.430437 6.173879 6.111703 43 H 4.883277 5.043547 4.687996 5.084985 5.401478 44 H 2.742170 1.091383 2.188266 2.814223 4.237458 45 H 3.313245 1.091540 2.178848 2.763496 4.186624 46 H 5.991922 4.195690 2.767956 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787558 4.240166 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737793 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790350 24 C 5.539452 4.938567 3.764853 2.455697 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861146 6.236693 5.761376 10.327926 6.781747 27 C 4.888406 7.255710 6.591164 10.609828 7.425901 28 C 6.138535 8.540385 7.941087 11.958258 8.807417 29 C 6.574916 8.973697 8.563277 12.979126 9.578878 30 C 5.853509 8.176287 7.947073 12.757356 9.094502 31 C 4.505103 6.810746 6.585071 11.495745 7.753087 32 H 6.788916 8.019794 7.120549 8.983437 7.223165 33 H 5.690468 7.598482 7.197695 11.301018 8.072308 34 H 2.504685 4.260991 3.244876 7.134555 3.842405 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817787 2.736322 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878842 4.636388 2.673430 3.405573 40 H 3.774803 4.025590 2.684693 4.598869 2.150006 41 H 4.927423 7.185822 6.345010 9.879723 6.994631 42 H 7.640293 10.040528 9.641593 14.004913 10.652590 43 H 6.486265 8.714667 8.629122 13.629431 9.850481 44 H 3.346451 5.072580 4.942854 9.818241 6.063562 45 H 2.568052 3.920139 3.501871 8.053034 4.426046 46 H 2.756481 4.792946 4.176464 8.557187 5.071407 47 H 2.695908 4.495547 4.397025 9.427625 5.582301 48 H 3.437556 5.712111 5.400468 10.232206 6.522813 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040641 9.090372 9.055525 7.963831 6.747989 27 C 8.745400 9.665194 9.434390 8.229433 7.135667 28 C 10.127239 11.051312 10.803424 9.580447 8.506762 29 C 10.857426 11.880525 11.761680 10.597280 9.443588 30 C 10.304821 11.424990 11.467207 10.398925 9.160050 31 C 8.941149 10.082202 10.179483 9.159737 7.891873 32 H 8.018117 8.471264 8.183232 7.399672 6.885452 33 H 9.083749 10.056177 10.119576 9.224172 8.159493 34 H 5.164900 6.049795 5.881152 4.765430 3.585575 35 H 6.797228 8.069100 8.395333 7.546510 6.170297 36 H 2.925420 4.245399 5.260434 5.277682 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335566 9.140748 8.776167 7.516124 6.523511 42 H 11.936920 12.950529 12.805811 11.622178 10.488539 43 H 11.010289 12.182483 12.310671 11.291782 10.020968 44 H 7.008330 8.169267 8.490651 7.734515 6.499921 45 H 5.359758 6.452230 6.740471 6.028833 4.845818 46 H 6.428553 7.414064 7.283398 6.127390 4.895904 47 H 6.782581 7.935657 8.076662 7.110056 5.797922 48 H 7.827489 8.928391 8.918407 7.807375 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476037 6.264513 7.038961 7.092966 33 H 3.034795 3.512284 3.880238 3.869222 3.431283 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741194 4.020849 4.968504 5.019576 4.063757 36 H 7.287589 8.329539 9.607638 10.007339 9.163357 37 H 8.326108 9.169413 10.532893 11.146676 10.470429 38 H 10.063555 10.683268 12.069437 12.867069 12.364920 39 H 8.202681 8.286493 9.589960 10.701458 10.643116 40 H 5.939783 6.211893 7.563684 8.552701 8.362260 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741295 3.983133 4.909233 4.960298 4.027788 45 H 3.456949 4.471116 5.687872 6.111807 5.415212 46 H 3.349243 3.698019 4.806157 5.522560 5.295048 47 H 4.008991 4.733385 5.660671 5.994462 5.439577 48 H 2.668671 3.179049 3.942082 4.286189 3.916994 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978160 4.163942 0.000000 34 H 4.435483 4.928632 4.897655 0.000000 35 H 2.794236 7.125435 4.732069 3.525415 0.000000 36 H 7.802138 8.839864 8.525080 5.301015 5.200432 37 H 9.088653 8.481709 9.249780 5.693080 6.803278 38 H 11.008784 9.237506 10.896742 7.073186 8.938337 39 H 9.476049 7.437506 9.508695 5.044908 8.090183 40 H 7.150025 6.496047 7.571621 2.796102 5.628845 41 H 3.371672 5.128915 4.093396 3.183356 4.515386 42 H 3.388312 7.799580 4.631036 6.936517 6.026707 43 H 2.134223 7.888160 3.953960 6.557564 4.531534 44 H 2.794350 5.163903 2.704163 3.625315 2.586071 45 H 4.097225 4.597398 3.802838 2.518761 3.093416 46 H 4.291458 7.307739 6.166826 2.638719 3.062679 47 H 4.444619 8.538646 6.761854 3.911821 2.516203 48 H 3.115893 7.775874 5.644766 3.736538 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750643 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872408 10.181837 7.468391 5.552245 42 H 11.069571 12.229787 13.941315 11.687593 9.578402 43 H 9.649606 11.089925 13.089013 11.590436 9.267711 44 H 5.959343 7.005692 8.971317 8.263976 6.072742 45 H 4.826662 5.466977 7.273216 6.602148 4.538017 46 H 5.805921 6.864304 8.441853 6.355413 4.010047 47 H 5.389024 6.971807 8.869960 7.526432 5.130893 48 H 6.710890 8.106941 9.920529 8.073327 5.681919 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476708 5.957373 4.500018 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526543 6.486289 6.131776 4.755636 4.373544 47 H 4.898593 6.915766 6.024322 4.920831 4.846718 48 H 3.518239 5.189459 4.628727 4.444692 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457737380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 716. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2411 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000067 -0.000003686 -0.000001702 2 9 -0.000001087 -0.000001545 -0.000000328 3 9 0.000001486 0.000003793 0.000001356 4 8 0.000000648 0.000001197 0.000000312 5 7 -0.000002613 0.000000923 0.000001209 6 7 -0.000002469 0.000001648 0.000001720 7 7 -0.000003766 0.000002695 0.000002579 8 7 0.000000811 -0.000001415 -0.000000689 9 7 0.000001251 0.000001244 0.000000283 10 6 -0.000003110 0.000002793 0.000002188 11 6 -0.000002795 0.000001650 0.000001502 12 6 -0.000001686 -0.000000208 0.000000341 13 6 0.000000075 -0.000000141 0.000000123 14 6 0.000000733 -0.000001283 -0.000000869 15 6 0.000002360 -0.000000989 -0.000001258 16 6 0.000000276 -0.000001788 -0.000001179 17 6 0.000000148 -0.000003272 -0.000001570 18 6 0.000000311 -0.000001957 -0.000000957 19 6 0.000000981 0.000000744 -0.000000040 20 6 0.000000509 -0.000001219 -0.000000756 21 6 -0.000000087 -0.000001987 -0.000000906 22 6 0.000000025 -0.000001214 -0.000000608 23 6 0.000000954 0.000000021 -0.000000245 24 6 0.000001481 0.000000729 -0.000000244 25 6 0.000001401 0.000000127 -0.000000372 26 6 0.000000070 0.000000625 0.000000277 27 6 0.000000911 0.000001930 0.000000592 28 6 0.000001053 0.000002459 0.000000649 29 6 0.000000326 0.000001664 0.000000756 30 6 -0.000000219 0.000000292 0.000000166 31 6 -0.000000453 -0.000000127 -0.000000122 32 1 -0.000003504 0.000003557 0.000002814 33 1 -0.000003081 0.000001109 0.000001552 34 1 0.000000553 0.000000692 0.000000126 35 1 0.000000229 -0.000002126 -0.000001074 36 1 -0.000000139 -0.000004188 -0.000001949 37 1 -0.000000611 -0.000002976 -0.000001205 38 1 -0.000000333 -0.000001808 -0.000000735 39 1 0.000002074 0.000001768 0.000000182 40 1 0.000001784 0.000000593 -0.000000289 41 1 0.000001242 0.000002599 0.000000873 42 1 0.000000526 0.000002079 0.000000836 43 1 -0.000000699 -0.000000408 0.000000072 44 1 -0.000002274 -0.000001070 0.000000279 45 1 -0.000001880 -0.000000832 0.000000282 46 1 0.000002945 -0.000000179 -0.000000981 47 1 0.000002977 -0.000001896 -0.000001848 48 1 0.000002600 -0.000000618 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004188 RMS 0.000001581 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 0.000000069 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 110 112 209 DE= -3.55D-11 DEPred=-1.22D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00182 0.00217 0.00380 0.00448 0.00465 Eigenvalues --- 0.00762 0.00991 0.01030 0.01480 0.01657 Eigenvalues --- 0.01714 0.01829 0.01904 0.02043 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02388 0.02508 Eigenvalues --- 0.02537 0.02901 0.03569 0.04544 0.04683 Eigenvalues --- 0.04938 0.05202 0.05419 0.05560 0.05621 Eigenvalues --- 0.05681 0.06096 0.06690 0.07014 0.07397 Eigenvalues --- 0.08148 0.08580 0.08970 0.09632 0.12399 Eigenvalues --- 0.15092 0.15435 0.15678 0.15796 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16009 Eigenvalues --- 0.16019 0.16030 0.16197 0.17104 0.17896 Eigenvalues --- 0.18842 0.19987 0.21004 0.22011 0.22228 Eigenvalues --- 0.22833 0.22884 0.23312 0.24091 0.24276 Eigenvalues --- 0.24530 0.24570 0.24737 0.24950 0.25050 Eigenvalues --- 0.25308 0.25837 0.26091 0.26821 0.28563 Eigenvalues --- 0.28865 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33398 0.34065 0.34259 0.34567 0.34620 Eigenvalues --- 0.34700 0.34945 0.35242 0.35398 0.35460 Eigenvalues --- 0.35512 0.35516 0.35578 0.35606 0.35695 Eigenvalues --- 0.35821 0.35977 0.36349 0.36874 0.37221 Eigenvalues --- 0.39574 0.40668 0.42387 0.42644 0.43715 Eigenvalues --- 0.44084 0.45322 0.45765 0.45929 0.46317 Eigenvalues --- 0.46838 0.47111 0.47403 0.47796 0.48089 Eigenvalues --- 0.48934 0.49370 0.50978 0.52095 0.53418 Eigenvalues --- 0.54018 0.54281 0.55934 0.60368 0.65404 Eigenvalues --- 0.67778 0.70040 1.30927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.00770682D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82373654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71823 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25785 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90477 A21 1.91374 -0.00000 0.00000 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D85 0.00698 -0.00000 0.00000 0.00000 0.00000 0.00698 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D90 0.00152 0.00000 0.00000 -0.00000 -0.00000 0.00152 D91 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D92 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D93 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 0.00000 0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D96 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 0.00000 0.00000 -0.00000 -0.00000 0.02513 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00147 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.656632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962857 7.941712 6.658607 2 9 0 -2.021694 10.798212 2.891781 3 9 0 2.340164 9.548753 -0.065740 4 8 0 1.107792 8.410821 4.429568 5 7 0 1.137111 11.162274 5.060781 6 7 0 2.176246 10.890445 5.875275 7 7 0 2.718716 12.534329 4.423060 8 7 0 -0.480993 7.355499 6.489419 9 7 0 3.709309 4.232279 12.048006 10 6 0 3.097561 11.737459 5.457400 11 6 0 1.479950 12.138146 4.199634 12 6 0 -0.086320 10.389871 5.134538 13 6 0 -0.045573 9.171311 4.177172 14 6 0 -1.328641 8.303228 4.362003 15 6 0 -1.298295 7.074203 3.443602 16 6 0 -1.460448 7.856829 5.794846 17 6 0 -2.194780 7.253696 8.031975 18 6 0 -0.875197 7.013578 7.768240 19 6 0 2.936677 4.705229 11.327125 20 6 0 0.108123 6.427766 8.697545 21 6 0 -0.141850 6.379998 10.075021 22 6 0 0.780151 5.813330 10.940736 23 6 0 1.975519 5.291946 10.432131 24 6 0 2.241545 5.342649 9.059762 25 6 0 1.310134 5.908390 8.201735 26 6 0 0.055303 9.666600 2.739415 27 6 0 1.169656 9.361771 1.958934 28 6 0 1.256991 9.855259 0.666161 29 6 0 0.273916 10.652374 0.102187 30 6 0 -0.842608 10.962888 0.872025 31 6 0 -0.929577 10.468172 2.162358 32 1 0 4.074014 11.786744 5.917598 33 1 0 0.802386 12.521221 3.448709 34 1 0 0.991283 7.991009 5.300426 35 1 0 -2.195750 8.921210 4.114646 36 1 0 -2.751471 7.047895 8.934020 37 1 0 -1.055090 6.803990 10.478675 38 1 0 0.586001 5.779385 12.006712 39 1 0 3.170490 4.938038 8.674135 40 1 0 1.505513 5.945643 7.136333 41 1 0 1.963384 8.748353 2.365257 42 1 0 0.385679 11.017517 -0.911561 43 1 0 -1.644745 11.582268 0.488372 44 1 0 -0.932482 11.037356 4.898130 45 1 0 -0.174722 10.048381 6.167509 46 1 0 -0.407958 6.477761 3.652738 47 1 0 -2.183987 6.456646 3.607629 48 1 0 -1.277936 7.380578 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820203 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664638 4.225885 4.798066 0.000000 5 N 5.452962 3.849046 5.507450 2.823080 0.000000 6 N 5.976538 5.150965 6.092837 3.062711 1.347996 7 N 7.640031 5.275453 5.404285 4.427012 2.188767 8 N 2.555762 5.212392 7.465882 2.807298 4.376162 9 N 9.344695 12.640899 13.299711 9.070209 10.171644 10 C 7.251155 5.802703 5.989087 4.010254 2.081228 11 C 6.587499 3.970820 5.063432 3.752909 1.345898 12 C 4.073172 2.990380 5.799844 2.416510 1.448734 13 C 4.022434 2.864279 4.882264 1.404386 2.478596 14 C 2.841785 2.977720 5.883569 2.439743 3.839579 15 C 3.722847 3.833543 5.628256 2.923684 5.025812 16 C 1.735085 4.170673 7.187053 2.960869 4.267567 17 C 1.717397 6.246211 9.560649 5.022276 5.933504 18 C 2.539890 6.278357 8.839508 4.126894 5.347091 19 C 8.189895 11.526704 12.394069 8.040679 9.175997 20 C 3.984999 7.572570 9.566490 4.811181 6.058088 21 C 4.697756 8.640218 10.910382 6.128375 7.046169 22 C 6.072623 9.873452 11.727299 7.017806 7.956914 23 C 6.756353 10.156454 11.333961 6.819904 8.000942 24 C 6.293367 9.272668 10.048673 5.669018 7.147003 25 C 4.977358 7.950286 9.091994 4.531263 6.123628 26 C 5.238759 2.370164 3.619858 2.354004 2.965820 27 C 6.417255 3.621917 2.346136 2.648050 3.586687 28 C 7.574839 4.073367 1.342717 4.033844 4.586431 29 C 7.798143 3.615651 2.348522 4.944304 5.058929 30 C 6.863490 2.344520 3.606829 4.793039 4.637319 31 C 5.543778 1.354143 4.062137 3.677473 3.626822 32 H 8.053007 6.876804 6.619304 4.733875 3.122419 33 H 6.741839 3.354751 4.853007 4.236832 2.134843 34 H 4.181185 4.770743 5.748198 0.973760 3.183647 35 H 2.831891 2.246960 6.200319 3.357538 4.126197 36 H 2.453793 7.148854 10.638361 6.086178 6.859385 37 H 4.418927 8.628390 11.412545 6.622058 7.290676 38 H 6.772907 10.727099 12.768294 8.038023 8.804837 39 H 7.120559 9.733243 9.916327 5.859291 7.478774 40 H 4.917199 7.348799 8.096228 3.682643 5.626444 41 H 6.584175 4.512205 2.586958 2.259944 3.711548 42 H 8.830668 4.506544 2.587023 5.986984 6.021169 43 H 7.284426 2.556014 4.507962 5.759129 5.368617 44 H 4.099355 2.295433 6.129124 3.358713 2.079729 45 H 3.528871 3.834573 6.740006 2.710514 2.046096 46 H 4.207839 4.674345 5.550698 2.576370 5.129765 47 H 3.481454 4.403177 6.597174 3.915378 5.940056 48 H 4.618368 3.532684 4.883495 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464743 6.428705 0.000000 9 N 9.207826 11.315701 7.629615 0.000000 10 C 1.319421 1.359553 5.750885 10.006899 0.000000 11 C 2.202126 1.319630 5.653506 11.360886 2.087868 12 C 2.432791 3.601823 3.346473 10.005937 3.472366 13 C 3.282598 4.360234 2.972078 10.022136 4.254807 14 C 4.611715 5.855514 2.478426 10.051279 5.708336 15 C 5.705187 6.848992 3.166087 10.353183 6.717505 16 C 4.736543 6.420764 1.301190 8.886268 5.995715 17 C 6.081379 8.065469 2.308010 7.753433 7.398745 18 C 5.284384 7.388174 1.381191 6.860737 6.590738 19 C 8.279965 10.440709 6.489052 1.157718 9.161430 20 C 5.670789 7.897881 2.466489 5.386492 6.901312 21 C 6.584495 8.831947 3.731375 4.830817 7.779369 22 C 7.306509 9.560855 4.876781 3.507953 8.398372 23 C 7.221386 9.439988 5.083078 2.596146 8.218975 24 C 6.397129 8.570119 4.250934 3.509538 7.389408 25 C 5.566277 7.756646 2.869545 4.833135 6.686128 26 C 3.978670 4.260551 4.437492 11.381278 4.575066 27 C 4.322938 4.305418 5.222554 11.599608 4.647577 28 C 5.389945 4.840284 6.571127 12.929739 5.466841 29 C 6.083098 5.309308 7.227448 13.990073 6.150503 30 C 5.843906 5.268995 6.685741 13.817511 6.095126 31 C 4.859033 4.763384 5.349151 12.575041 5.355953 32 H 2.099207 2.151594 6.380517 9.735751 1.080589 33 H 3.230348 2.149850 6.130062 12.292464 3.149119 34 H 3.184543 4.939185 1.996290 8.188135 4.300805 35 H 5.108038 6.107514 3.321354 10.945044 6.144378 36 H 6.957263 8.965080 3.350488 7.704952 8.263780 37 H 6.952118 9.151441 4.067913 5.637020 8.172932 38 H 8.139185 10.377355 5.836363 3.485728 9.203263 39 H 6.652314 8.716614 4.893918 3.488758 7.522288 40 H 5.146962 7.228035 2.520397 5.649501 6.236871 41 H 4.117534 4.374779 4.992367 10.825840 4.447747 42 H 7.020215 6.016807 8.302770 15.001211 6.959618 43 H 6.640581 5.952142 7.431854 14.707596 6.870575 44 H 3.261991 3.974653 4.036349 10.907613 4.128459 45 H 2.514264 4.194642 2.729293 9.137450 3.750343 46 H 5.575802 6.859410 2.970273 9.616372 6.573423 47 H 6.619094 7.851092 3.465954 10.531795 7.694373 48 H 6.029969 6.829791 4.171004 11.311873 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336141 1.550192 0.000000 14 C 4.756169 2.548381 1.560127 0.000000 15 C 5.825268 3.914307 2.550549 1.534563 0.000000 16 C 5.433260 2.956439 2.519247 1.506547 2.483373 17 C 7.214453 4.761968 4.812053 3.914130 4.678576 18 C 6.674044 4.354086 4.270814 3.670321 4.345708 19 C 10.400550 8.933185 8.942121 8.924767 9.257265 20 C 7.397402 5.332082 5.290032 4.937466 5.477208 21 C 8.384908 6.363218 6.525743 6.143766 6.767200 22 C 9.270139 7.443617 7.596292 7.343454 7.881418 23 C 9.271465 7.635739 7.632745 7.538683 7.920469 24 C 8.389258 6.804468 6.612809 6.601530 6.860758 25 C 7.406451 5.607268 5.355530 5.238504 5.550031 26 C 3.204746 2.505951 1.524019 2.531181 3.008094 27 C 3.581240 3.566360 2.536462 3.624465 3.678042 28 C 4.212685 4.696454 3.806790 4.770067 4.688063 29 C 4.522290 5.052052 4.347542 5.121788 5.142005 30 C 4.224748 4.366845 3.843047 4.414744 4.684285 31 C 3.570032 3.090480 2.553975 3.112021 3.646445 32 H 3.131143 4.457894 5.180788 6.613883 7.562434 33 H 1.081539 2.859103 3.531513 4.813195 5.838055 34 H 4.318482 2.635011 1.931290 2.521937 3.087150 35 H 4.885353 2.765292 2.165577 1.093144 2.160360 36 H 8.138181 5.719082 5.870127 4.950115 5.679534 37 H 8.620094 6.508215 6.806782 6.303667 7.044460 38 H 10.108583 8.302732 8.556035 8.275095 8.863068 39 H 8.644110 7.270353 6.963213 7.082455 7.203590 40 H 6.853609 5.127600 4.644076 4.613843 4.771923 41 H 3.884500 3.816383 2.738217 3.875895 3.821538 42 H 5.345798 6.096887 5.430438 6.173875 6.111704 43 H 4.883256 5.043546 4.687997 5.084982 5.401487 44 H 2.742164 1.091383 2.188267 2.814219 4.237458 45 H 3.313244 1.091540 2.178847 2.763501 4.186624 46 H 5.991933 4.195687 2.767954 2.164035 1.091870 47 H 6.786335 4.711890 3.502370 2.170383 1.092122 48 H 5.787563 4.240168 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609428 5.703027 0.000000 20 C 3.595594 2.535449 1.474348 4.228776 0.000000 21 C 4.715891 3.025211 2.502091 3.721551 1.400788 22 C 5.972969 4.402925 3.774321 2.455155 2.420962 23 C 6.315767 5.196210 4.264612 1.438428 2.790349 24 C 5.539452 4.938565 3.764852 2.455697 2.420779 25 C 4.155196 3.758069 2.486972 3.723077 1.400147 26 C 3.861144 6.236680 5.761375 10.327937 6.781752 27 C 4.888407 7.255705 6.591166 10.609842 7.425909 28 C 6.138534 8.540379 7.941089 11.958273 8.807425 29 C 6.574911 8.973685 8.563274 12.979140 9.578882 30 C 5.853503 8.176269 7.947068 12.757367 9.094503 31 C 4.505098 6.810727 6.585065 11.495755 7.753088 32 H 6.788930 8.019782 7.120581 8.983561 7.223230 33 H 5.690459 7.598431 7.197691 11.301078 8.072328 34 H 2.504684 4.260985 3.244877 7.134565 3.842411 35 H 2.120530 4.257473 4.328010 9.804905 5.703337 36 H 3.489345 1.079789 2.209214 6.600762 2.935602 37 H 4.817784 2.736324 2.724473 4.588994 2.160332 38 H 6.862288 5.069996 4.650051 2.672326 3.405782 39 H 6.185082 5.878840 4.636388 2.673430 3.405574 40 H 3.774804 4.025587 2.684692 4.598869 2.150006 41 H 4.927425 7.185821 6.345014 9.879738 6.994640 42 H 7.640289 10.040516 9.641590 14.004928 10.652594 43 H 6.486257 8.714645 8.629114 13.629441 9.850480 44 H 3.346431 5.072521 4.942833 9.818259 6.063558 45 H 2.568048 3.920094 3.501862 8.053056 4.426052 46 H 2.756482 4.792967 4.176454 8.557142 5.071382 47 H 2.695911 4.495580 4.397020 9.427580 5.582279 48 H 3.437558 5.712129 5.400463 10.232172 6.522796 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428019 1.398834 0.000000 25 C 2.416583 2.791423 2.407780 1.387011 0.000000 26 C 8.040631 9.090367 9.055535 7.963856 6.748014 27 C 8.745393 9.665191 9.434403 8.229462 7.135695 28 C 10.127232 11.051310 10.803438 9.580476 8.506790 29 C 10.857416 11.880520 11.761691 10.597306 9.443612 30 C 10.304809 11.424983 11.467217 10.398948 9.160071 31 C 8.941136 10.082194 10.179491 9.159759 7.891894 32 H 8.018141 8.471312 8.183342 7.399831 6.885591 33 H 9.083733 10.056180 10.119626 9.224261 8.159571 34 H 5.164892 6.049790 5.881161 4.765456 3.585605 35 H 6.797230 8.069102 8.395336 7.546513 6.170300 36 H 2.925421 4.245399 5.260431 5.277678 4.281512 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408237 3.875417 39 H 3.874704 3.408422 2.154938 1.084139 2.150737 40 H 3.396816 3.875195 3.392714 2.145909 1.083809 41 H 8.335561 9.140746 8.776181 7.516155 6.523542 42 H 11.936911 12.950525 12.805822 11.622204 10.488563 43 H 11.010275 12.182474 12.310679 11.291803 10.020987 44 H 7.008301 8.169250 8.490664 7.734553 6.499956 45 H 5.359736 6.452220 6.740491 6.028880 4.845864 46 H 6.428537 7.414040 7.283357 6.127337 4.895855 47 H 6.782577 7.935642 8.076623 7.109998 5.797868 48 H 7.827479 8.928374 8.918377 7.807336 6.525314 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403753 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544898 5.476022 6.264491 7.038931 7.092935 33 H 3.034813 3.512326 3.880282 3.869247 3.431283 34 H 3.200382 3.616127 5.002243 5.883805 5.639677 35 H 2.741187 4.020839 4.968492 5.019563 4.063746 36 H 7.287574 8.329532 9.607630 10.007323 9.163335 37 H 8.326084 9.169392 10.532872 11.146651 10.470402 38 H 10.063542 10.683257 12.069427 12.867056 12.364905 39 H 8.202719 8.286536 9.590004 10.701498 10.643152 40 H 5.939825 6.211940 7.563728 8.552740 8.362295 41 H 2.150336 1.082305 2.147361 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166299 43 H 3.409859 3.874792 3.381456 2.166819 1.083626 44 H 2.741303 3.983145 4.909247 4.960310 4.027797 45 H 3.456949 4.471118 5.687875 6.111810 5.415215 46 H 3.349249 3.698021 4.806161 5.522569 5.295059 47 H 4.008992 4.733378 5.660665 5.994460 5.439581 48 H 2.668673 3.179038 3.942073 4.286190 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393465 0.000000 33 H 2.978155 4.163943 0.000000 34 H 4.435483 4.928664 4.897688 0.000000 35 H 2.794228 7.125438 4.732058 3.525412 0.000000 36 H 7.802115 8.839839 8.525013 5.301008 5.200433 37 H 9.088626 8.481685 9.249723 5.693060 6.803279 38 H 11.008769 9.237527 10.896724 7.073175 8.938339 39 H 9.476084 7.437716 9.508820 5.044947 8.090187 40 H 7.150060 6.496228 7.571736 2.796160 5.628849 41 H 3.371671 5.128909 4.093447 3.183357 4.515377 42 H 3.388311 7.799547 4.631060 6.936518 6.026693 43 H 2.134222 7.888125 3.953944 6.557564 4.531523 44 H 2.794357 5.163904 2.704153 3.625320 2.586072 45 H 4.097227 4.597404 3.802834 2.518766 3.093432 46 H 4.291468 7.307734 6.166844 2.638688 3.062679 47 H 4.444625 8.538646 6.761859 3.911799 2.516203 48 H 3.115906 7.775861 5.644780 3.736514 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307197 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291952 4.959201 4.300410 0.000000 40 H 4.750637 4.297057 4.959207 2.480373 0.000000 41 H 8.262570 8.872389 10.181827 7.468436 5.552296 42 H 11.069556 12.229763 13.941302 11.687634 9.578441 43 H 9.649578 11.089896 13.088996 11.590470 9.267743 44 H 5.959273 7.005634 8.971286 8.264035 6.072802 45 H 4.826608 5.466926 7.273192 6.602214 4.538092 46 H 5.805949 6.864301 8.441834 6.355349 4.009982 47 H 5.389068 6.971824 8.869955 7.526358 5.130817 48 H 6.710916 8.106942 9.920517 8.073279 5.681874 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476719 5.957386 4.500024 0.000000 45 H 4.551779 7.167043 6.063528 1.778650 0.000000 46 H 3.526537 6.486298 6.131790 4.755632 4.373535 47 H 4.898581 6.915764 6.024329 4.920829 4.846719 48 H 3.518220 5.189460 4.628742 4.444699 4.750111 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9452394509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000029 0.000019 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2399 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2603 2488. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000003503 -0.000001824 2 9 -0.000000968 -0.000001496 -0.000000570 3 9 0.000001822 0.000003722 0.000001089 4 8 0.000000659 0.000001032 0.000000124 5 7 -0.000002511 0.000001503 0.000001161 6 7 -0.000002359 0.000001409 0.000001768 7 7 -0.000003207 0.000002447 0.000002118 8 7 0.000000489 -0.000000736 -0.000000725 9 7 0.000000894 0.000001424 0.000000046 10 6 -0.000003649 0.000003139 0.000002375 11 6 -0.000002896 0.000001366 0.000002105 12 6 -0.000001923 -0.000001074 0.000000168 13 6 -0.000000535 0.000000773 -0.000000374 14 6 0.000000744 -0.000001620 -0.000000843 15 6 0.000002611 -0.000000896 -0.000001057 16 6 0.000000716 -0.000002130 -0.000001210 17 6 0.000000041 -0.000003426 -0.000001920 18 6 0.000000500 -0.000002113 -0.000000745 19 6 0.000001654 0.000000417 0.000000378 20 6 0.000000836 -0.000001315 -0.000000773 21 6 0.000000082 -0.000002072 -0.000001333 22 6 0.000000534 -0.000001483 -0.000000876 23 6 0.000000417 0.000000281 -0.000000436 24 6 0.000001493 0.000000711 0.000000323 25 6 0.000000896 0.000000354 -0.000000175 26 6 0.000000151 0.000000320 0.000000396 27 6 0.000000954 0.000001937 0.000000588 28 6 0.000000404 0.000002558 0.000001463 29 6 0.000000701 0.000001588 0.000000416 30 6 -0.000000279 0.000000252 0.000000266 31 6 -0.000000647 -0.000000080 0.000000376 32 1 -0.000003500 0.000003645 0.000002747 33 1 -0.000003022 0.000001131 0.000001502 34 1 0.000000696 0.000000636 0.000000349 35 1 0.000000184 -0.000001984 -0.000000980 36 1 -0.000000158 -0.000004163 -0.000001984 37 1 -0.000000711 -0.000002995 -0.000001210 38 1 -0.000000276 -0.000001869 -0.000000802 39 1 0.000001993 0.000001837 0.000000268 40 1 0.000001756 0.000000670 -0.000000324 41 1 0.000001292 0.000002632 0.000000798 42 1 0.000000450 0.000002089 0.000000872 43 1 -0.000000697 -0.000000392 -0.000000007 44 1 -0.000002291 -0.000000947 0.000000092 45 1 -0.000001605 -0.000000737 0.000000368 46 1 0.000002795 -0.000000173 -0.000001064 47 1 0.000002790 -0.000002032 -0.000001859 48 1 0.000002596 -0.000000638 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004163 RMS 0.000001598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000129 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 112 210 DE= 4.68D-11 DEPred=-3.66D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00217 0.00430 0.00462 0.00487 Eigenvalues --- 0.00762 0.00991 0.01026 0.01472 0.01656 Eigenvalues --- 0.01715 0.01827 0.01903 0.02043 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02288 0.02302 0.02391 0.02508 Eigenvalues --- 0.02538 0.02918 0.03568 0.04546 0.04680 Eigenvalues --- 0.04940 0.05203 0.05421 0.05566 0.05651 Eigenvalues --- 0.05690 0.06105 0.06694 0.07018 0.07405 Eigenvalues --- 0.08149 0.08585 0.08956 0.09643 0.12418 Eigenvalues --- 0.15082 0.15443 0.15679 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16198 0.17107 0.17903 Eigenvalues --- 0.18844 0.20007 0.21005 0.22011 0.22231 Eigenvalues --- 0.22833 0.22882 0.23311 0.24090 0.24296 Eigenvalues --- 0.24535 0.24570 0.24736 0.24952 0.25055 Eigenvalues --- 0.25313 0.25837 0.26091 0.26822 0.28576 Eigenvalues --- 0.28873 0.29851 0.30004 0.30575 0.32486 Eigenvalues --- 0.33394 0.34064 0.34241 0.34567 0.34617 Eigenvalues --- 0.34697 0.34946 0.35241 0.35400 0.35459 Eigenvalues --- 0.35513 0.35515 0.35578 0.35605 0.35695 Eigenvalues --- 0.35824 0.35978 0.36347 0.36870 0.37235 Eigenvalues --- 0.39616 0.40680 0.42369 0.42639 0.43713 Eigenvalues --- 0.44066 0.45333 0.45762 0.45925 0.46325 Eigenvalues --- 0.46835 0.47111 0.47409 0.47794 0.48084 Eigenvalues --- 0.48949 0.49369 0.50970 0.52066 0.53420 Eigenvalues --- 0.54075 0.54278 0.55938 0.60363 0.65452 Eigenvalues --- 0.68142 0.69647 1.30999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.73297929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71185883D-03 Quartic linear search produced a step of -0.79156. Iteration 1 RMS(Cart)= 0.00004705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71823 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25785 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 -0.00000 0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 -0.00000 0.00000 1.91840 A20 1.90477 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91094 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 -0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 -0.00000 -0.00001 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00001 2.16035 A42 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11044 -0.00000 -0.00000 0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20437 0.00000 0.00000 -0.00000 0.00000 2.20437 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 -0.00000 0.00000 2.10539 A52 2.09766 -0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 -0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 -0.00000 0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A66 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04700 0.00000 0.00000 -0.00000 0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 -0.00000 0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 -0.00000 0.00000 2.14072 A75 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 -0.00000 0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07864 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12435 -0.00000 -0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 0.00000 0.00000 -0.00000 0.00000 2.07909 A82 2.05504 -0.00000 -0.00000 0.00000 0.00000 2.05504 A83 2.14899 -0.00000 -0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 D2 3.12136 -0.00000 -0.00001 0.00000 -0.00001 3.12135 D3 0.00730 0.00000 0.00000 -0.00000 0.00000 0.00730 D4 -3.11141 0.00000 -0.00000 -0.00000 -0.00000 -3.11142 D5 1.21178 -0.00000 -0.00002 -0.00001 -0.00003 1.21175 D6 -0.90988 -0.00000 -0.00002 -0.00001 -0.00002 -0.90990 D7 -3.00709 -0.00000 -0.00002 -0.00001 -0.00003 -3.00712 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 0.00000 -0.00000 -0.00000 -0.00000 3.08294 D10 -0.00847 0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D12 -3.07728 0.00000 0.00000 0.00000 0.00001 -3.07727 D13 0.07165 0.00000 0.00000 0.00000 0.00001 0.07166 D14 -1.57956 -0.00000 -0.00001 0.00000 -0.00001 -1.57957 D15 2.56554 -0.00000 -0.00001 0.00000 -0.00001 2.56553 D16 0.51209 -0.00000 -0.00001 0.00000 -0.00001 0.51208 D17 1.48219 -0.00000 -0.00001 -0.00000 -0.00002 1.48217 D18 -0.65590 -0.00000 -0.00001 -0.00000 -0.00001 -0.65591 D19 -2.70935 -0.00000 -0.00001 -0.00000 -0.00002 -2.70937 D20 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D21 3.13159 0.00000 -0.00000 0.00000 -0.00000 3.13159 D22 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D23 -3.13632 0.00000 0.00000 -0.00000 0.00000 -3.13632 D24 0.00591 -0.00000 -0.00000 0.00000 -0.00000 0.00591 D25 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 0.00000 0.00000 -0.00000 0.00000 -0.00638 D27 -3.12795 0.00000 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0.00000 0.00000 -3.13144 D82 0.00280 0.00000 0.00000 -0.00000 0.00000 0.00280 D83 0.00857 -0.00000 -0.00000 0.00000 0.00000 0.00858 D84 -3.14037 -0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D85 0.00698 -0.00000 -0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11558 -0.00000 -0.00000 0.00000 -0.00000 -3.11558 D88 0.01649 -0.00000 -0.00000 0.00000 -0.00000 0.01649 D89 3.13942 -0.00000 0.00000 -0.00000 0.00000 3.13942 D90 0.00152 -0.00000 0.00000 0.00000 0.00000 0.00152 D91 0.00729 -0.00000 -0.00000 0.00000 0.00000 0.00729 D92 -3.13061 -0.00000 -0.00000 0.00000 0.00000 -3.13061 D93 3.14041 0.00000 -0.00000 0.00000 0.00000 3.14041 D94 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D95 -0.00488 0.00000 -0.00000 0.00000 0.00000 -0.00488 D96 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00147 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.061714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962885 7.941634 6.658581 2 9 0 -2.021695 10.798229 2.891788 3 9 0 2.340152 9.548760 -0.065744 4 8 0 1.107773 8.410796 4.429550 5 7 0 1.137134 11.162239 5.060792 6 7 0 2.176257 10.890390 5.875295 7 7 0 2.718774 12.534257 4.423078 8 7 0 -0.480997 7.355517 6.489419 9 7 0 3.709342 4.232376 12.048026 10 6 0 3.097592 11.737384 5.457426 11 6 0 1.480001 12.138100 4.199644 12 6 0 -0.086311 10.389857 5.134539 13 6 0 -0.045583 9.171303 4.177166 14 6 0 -1.328661 8.303235 4.362001 15 6 0 -1.298343 7.074221 3.443585 16 6 0 -1.460461 7.856819 5.794839 17 6 0 -2.194801 7.253627 8.031950 18 6 0 -0.875205 7.013562 7.768230 19 6 0 2.936704 4.705307 11.327139 20 6 0 0.108123 6.427775 8.697541 21 6 0 -0.141867 6.379978 10.075012 22 6 0 0.780143 5.813333 10.940733 23 6 0 1.975538 5.292000 10.432138 24 6 0 2.241581 5.342732 9.059774 25 6 0 1.310161 5.908450 8.201742 26 6 0 0.055292 9.666600 2.739412 27 6 0 1.169643 9.361769 1.958928 28 6 0 1.256981 9.855267 0.666161 29 6 0 0.273913 10.652395 0.102193 30 6 0 -0.842609 10.962911 0.872033 31 6 0 -0.929582 10.468185 2.162363 32 1 0 4.074043 11.786652 5.917631 33 1 0 0.802452 12.521186 3.448711 34 1 0 0.991274 7.991000 5.300416 35 1 0 -2.195764 8.921232 4.114661 36 1 0 -2.751498 7.047794 8.933984 37 1 0 -1.055129 6.803930 10.478660 38 1 0 0.585979 5.779367 12.006706 39 1 0 3.170546 4.938160 8.674155 40 1 0 1.505554 5.945724 7.136343 41 1 0 1.963367 8.748343 2.365246 42 1 0 0.385677 11.017544 -0.911552 43 1 0 -1.644741 11.582300 0.488385 44 1 0 -0.932461 11.037360 4.898132 45 1 0 -0.174720 10.048364 6.167508 46 1 0 -0.408013 6.477762 3.652703 47 1 0 -2.184042 6.456675 3.607614 48 1 0 -1.277992 7.380607 2.395321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820238 0.000000 3 F 8.713300 5.416076 0.000000 4 O 4.664649 4.225887 4.798061 0.000000 5 N 5.453015 3.849062 5.507444 2.823077 0.000000 6 N 5.976578 5.150981 6.092846 3.062715 1.347996 7 N 7.640085 5.275480 5.404264 4.426996 2.188767 8 N 2.555762 5.212386 7.465880 2.807288 4.376123 9 N 9.344696 12.640882 13.299701 9.070200 10.171563 10 C 7.251198 5.802725 5.989090 4.010249 2.081228 11 C 6.587559 3.970846 5.063405 3.752893 1.345897 12 C 4.073226 2.990386 5.799837 2.416511 1.448734 13 C 4.022456 2.864280 4.882263 1.404386 2.478596 14 C 2.841781 2.977720 5.883574 2.439743 3.839577 15 C 3.722809 3.833530 5.628266 2.923690 5.025813 16 C 1.735085 4.170681 7.187055 2.960867 4.267566 17 C 1.717396 6.246233 9.560653 5.022283 5.933533 18 C 2.539891 6.278361 8.839508 4.126894 5.347078 19 C 8.189897 11.526689 12.394059 8.040670 9.175921 20 C 3.985000 7.572566 9.566486 4.811176 6.058049 21 C 4.697757 8.640220 10.910387 6.128382 7.046153 22 C 6.072623 9.873449 11.727300 7.017810 7.956880 23 C 6.756354 10.156441 11.333952 6.819895 8.000874 24 C 6.293369 9.272649 10.048655 5.668996 7.146910 25 C 4.977359 7.950270 9.091977 4.531239 6.123544 26 C 5.238777 2.370164 3.619858 2.354003 2.965826 27 C 6.417266 3.621917 2.346136 2.648047 3.586684 28 C 7.574850 4.073366 1.342717 4.033840 4.586428 29 C 7.798161 3.615651 2.348522 4.944301 5.058933 30 C 6.863513 2.344520 3.606829 4.793037 4.637328 31 C 5.543803 1.354142 4.062138 3.677473 3.626833 32 H 8.053044 6.876826 6.619314 4.733872 3.122419 33 H 6.741907 3.354780 4.852961 4.236811 2.134843 34 H 4.181198 4.770744 5.748197 0.973760 3.183622 35 H 2.831892 2.246961 6.200332 3.357537 4.126194 36 H 2.453792 7.148881 10.638366 6.086187 6.859426 37 H 4.418926 8.628400 11.412558 6.622076 7.290690 38 H 6.772907 10.727099 12.768300 8.038033 8.804816 39 H 7.120560 9.733218 9.916300 5.859258 7.478657 40 H 4.917201 7.348777 8.096201 3.682599 5.626337 41 H 6.584182 4.512205 2.586957 2.259940 3.711539 42 H 8.830685 4.506544 2.587024 5.986980 6.021173 43 H 7.284453 2.556015 4.507962 5.759128 5.368630 44 H 4.099428 2.295437 6.129110 3.358714 2.079730 45 H 3.528926 3.834573 6.740002 2.710519 2.046094 46 H 4.207802 4.674333 5.550701 2.576378 5.129768 47 H 3.481393 4.403164 6.597188 3.915383 5.940057 48 H 4.618333 3.532663 4.883512 3.300191 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464693 6.428659 0.000000 9 N 9.207720 11.315577 7.629617 0.000000 10 C 1.319421 1.359553 5.750833 10.006768 0.000000 11 C 2.202126 1.319630 5.653467 11.360790 2.087868 12 C 2.432791 3.601824 3.346446 10.005891 3.472366 13 C 3.282603 4.360230 2.972067 10.022121 4.254808 14 C 4.611711 5.855511 2.478430 10.051286 5.708332 15 C 5.705192 6.848988 3.166116 10.353232 6.717507 16 C 4.736533 6.420760 1.301190 8.886270 5.995705 17 C 6.081395 8.065497 2.308009 7.753434 7.398763 18 C 5.284356 7.388153 1.381192 6.860738 6.590708 19 C 8.279863 10.440594 6.489054 1.157718 9.161306 20 C 5.670731 7.897826 2.466489 5.386493 6.901248 21 C 6.584463 8.831918 3.731375 4.830817 7.779332 22 C 7.306457 9.560802 4.876781 3.507953 8.398310 23 C 7.221294 9.439888 5.083079 2.596146 8.218865 24 C 6.397006 8.569988 4.250936 3.509539 7.389266 25 C 5.566166 7.756533 2.869546 4.833136 6.686005 26 C 3.978683 4.260554 4.437485 11.381264 4.575078 27 C 4.322948 4.305406 5.222548 11.599597 4.647582 28 C 5.389957 4.840274 6.571124 12.929727 5.466849 29 C 6.083113 5.309313 7.227445 13.990059 6.150520 30 C 5.843923 5.269013 6.685737 13.817495 6.095147 31 C 4.859049 4.763401 5.349145 12.575026 5.355972 32 H 2.099207 2.151594 6.380462 9.735596 1.080589 33 H 3.230347 2.149850 6.130031 12.292380 3.149119 34 H 3.184515 4.939146 1.996284 8.188125 4.300770 35 H 5.108031 6.107516 3.321350 10.945041 6.144375 36 H 6.957291 8.965122 3.350487 7.704953 8.263811 37 H 6.952120 9.151451 4.067913 5.637019 8.172934 38 H 8.139148 10.377319 5.836363 3.485726 9.203219 39 H 6.652163 8.716446 4.893919 3.488759 7.522109 40 H 5.146825 7.227895 2.520399 5.649503 6.236720 41 H 4.117540 4.374752 4.992363 10.825831 4.447742 42 H 7.020231 6.016813 8.302768 15.001198 6.959636 43 H 6.640600 5.952167 7.431851 14.707579 6.870600 44 H 3.261989 3.974657 4.036333 10.907571 4.128459 45 H 2.514258 4.194641 2.729259 9.137404 3.750339 46 H 5.575810 6.859403 2.970310 9.616436 6.573426 47 H 6.619096 7.851089 3.465989 10.531859 7.694372 48 H 6.029978 6.829791 4.171028 11.311923 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756168 2.548379 1.560126 0.000000 15 C 5.825264 3.914306 2.550550 1.534563 0.000000 16 C 5.433261 2.956444 2.519248 1.506547 2.483373 17 C 7.214487 4.762002 4.812066 3.914128 4.678559 18 C 6.674031 4.354084 4.270815 3.670323 4.345720 19 C 10.400461 8.933142 8.942107 8.924773 9.257311 20 C 7.397361 5.332062 5.290025 4.937470 5.477234 21 C 8.384890 6.363214 6.525746 6.143769 6.767218 22 C 9.270100 7.443601 7.596290 7.343458 7.881445 23 C 9.271388 7.635700 7.632732 7.538689 7.920511 24 C 8.389154 6.804412 6.612786 6.601536 6.860809 25 C 7.406360 5.607216 5.355508 5.238510 5.550078 26 C 3.204744 2.505950 1.524018 2.531183 3.008093 27 C 3.581220 3.566355 2.536460 3.624469 3.678049 28 C 4.212668 4.696448 3.806789 4.770072 4.688069 29 C 4.522287 5.052049 4.347542 5.121793 5.142006 30 C 4.224758 4.366845 3.843047 4.414748 4.684281 31 C 3.570045 3.090481 2.553975 3.112022 3.646438 32 H 3.131142 4.457894 5.180791 6.613879 7.562437 33 H 1.081539 2.859104 3.531504 4.813195 5.838047 34 H 4.318448 2.634999 1.931290 2.521946 3.087176 35 H 4.885356 2.765285 2.165575 1.093144 2.160361 36 H 8.138229 5.719124 5.870143 4.950114 5.679511 37 H 8.620110 6.508234 6.806795 6.303669 7.044465 38 H 10.108559 8.302726 8.556038 8.275099 8.863089 39 H 8.643976 7.270282 6.963182 7.082461 7.203651 40 H 6.853494 5.127531 4.644041 4.613849 4.771981 41 H 3.884471 3.816377 2.738217 3.875900 3.821551 42 H 5.345794 6.096883 5.430437 6.173880 6.111706 43 H 4.883274 5.043547 4.687997 5.084985 5.401479 44 H 2.742168 1.091383 2.188267 2.814222 4.237458 45 H 3.313245 1.091540 2.178847 2.763496 4.186623 46 H 5.991925 4.195690 2.767956 2.164035 1.091870 47 H 6.786333 4.711889 3.502371 2.170383 1.092123 48 H 5.787560 4.240165 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609429 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025211 2.502091 3.721552 1.400788 22 C 5.972969 4.402926 3.774321 2.455155 2.420962 23 C 6.315768 5.196211 4.264613 1.438428 2.790349 24 C 5.539454 4.938565 3.764853 2.455697 2.420779 25 C 4.155197 3.758070 2.486972 3.723078 1.400146 26 C 3.861146 6.236691 5.761376 10.327924 6.781746 27 C 4.888408 7.255711 6.591166 10.609831 7.425904 28 C 6.138536 8.540386 7.941089 11.958262 8.807420 29 C 6.574916 8.973696 8.563277 12.979127 9.578879 30 C 5.853509 8.176284 7.947072 12.757353 9.094500 31 C 4.505103 6.810743 6.585068 11.495741 7.753084 32 H 6.788917 8.019793 7.120545 8.983416 7.223156 33 H 5.690466 7.598472 7.197686 11.301001 8.072296 34 H 2.504688 4.260994 3.244878 7.134554 3.842406 35 H 2.120529 4.257471 4.328007 9.804901 5.703333 36 H 3.489345 1.079789 2.209214 6.600764 2.935602 37 H 4.817784 2.736324 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185083 5.878840 4.636388 2.673430 3.405574 40 H 3.774806 4.025587 2.684693 4.598869 2.150006 41 H 4.927425 7.185824 6.345013 9.879729 6.994635 42 H 7.640294 10.040527 9.641593 14.004915 10.652591 43 H 6.486264 8.714663 8.629119 13.629426 9.850477 44 H 3.346446 5.072568 4.942842 9.818220 6.063546 45 H 2.568049 3.920130 3.501858 8.053012 4.426029 46 H 2.756482 4.792951 4.176472 8.557202 5.071419 47 H 2.695910 4.495553 4.397034 9.427641 5.582313 48 H 3.437557 5.712114 5.400474 10.232218 6.522820 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040634 9.090365 9.055524 7.963836 6.747995 27 C 8.745396 9.665191 9.434393 8.229443 7.135676 28 C 10.127236 11.051310 10.803428 9.580457 8.506772 29 C 10.857419 11.880520 11.761681 10.597288 9.443597 30 C 10.304811 11.424981 11.467205 10.398930 9.160055 31 C 8.941138 10.082192 10.179479 9.159740 7.891877 32 H 8.018095 8.471238 8.183215 7.399668 6.885453 33 H 9.083724 10.056151 10.119561 9.224170 8.159494 34 H 5.164898 6.049792 5.881152 4.765434 3.585581 35 H 6.797223 8.069096 8.395332 7.546511 6.170299 36 H 2.925422 4.245400 5.260432 5.277679 4.281513 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335566 9.140748 8.776172 7.516136 6.523523 42 H 11.936914 12.950524 12.805812 11.622187 10.488548 43 H 11.010277 12.182472 12.310667 11.291786 10.020972 44 H 7.008304 8.169240 8.490632 7.734506 6.499915 45 H 5.359731 6.452203 6.740450 6.028821 4.845809 46 H 6.428566 7.414079 7.283412 6.127403 4.895916 47 H 6.782595 7.935674 8.076677 7.110068 5.797932 48 H 7.827496 8.928401 8.918418 7.807386 6.525359 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544913 5.476032 6.264506 7.038953 7.092960 33 H 3.034800 3.512292 3.880246 3.869227 3.431285 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741193 4.020848 4.968504 5.019575 4.063756 36 H 7.287588 8.329540 9.607638 10.007337 9.163353 37 H 8.326096 9.169404 10.532884 11.146663 10.470413 38 H 10.063545 10.683262 12.069431 12.867059 12.364907 39 H 8.202690 8.286507 9.589976 10.701472 10.643126 40 H 5.939796 6.211910 7.563701 8.552717 8.362273 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983135 4.909235 4.960300 4.027790 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349245 3.698023 4.806161 5.522563 5.295050 47 H 4.008992 4.733387 5.660674 5.994464 5.439578 48 H 2.668672 3.179050 3.942084 4.286192 3.916997 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978161 4.163943 0.000000 34 H 4.435483 4.928630 4.897657 0.000000 35 H 2.794235 7.125434 4.732066 3.525415 0.000000 36 H 7.802135 8.839862 8.525068 5.301018 5.200431 37 H 9.088637 8.481681 9.249745 5.693075 6.803271 38 H 11.008770 9.237472 10.896708 7.073182 8.938331 39 H 9.476057 7.437511 9.508702 5.044915 8.090187 40 H 7.150036 6.496063 7.571636 2.796116 5.628851 41 H 3.371672 5.128910 4.093405 3.183356 4.515386 42 H 3.388311 7.799572 4.631041 6.936517 6.026706 43 H 2.134222 7.888153 3.953959 6.557565 4.531533 44 H 2.794352 5.163903 2.704160 3.625313 2.586070 45 H 4.097226 4.597399 3.802837 2.518757 3.093416 46 H 4.291460 7.307739 6.166831 2.638722 3.062679 47 H 4.444619 8.538646 6.761856 3.911824 2.516203 48 H 3.115894 7.775872 5.644770 3.736540 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307198 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291953 4.959200 4.300408 0.000000 40 H 4.750638 4.297057 4.959206 2.480373 0.000000 41 H 8.262574 8.872403 10.181834 7.468407 5.552263 42 H 11.069569 12.229775 13.941306 11.687608 9.578418 43 H 9.649601 11.089908 13.088997 11.590445 9.267723 44 H 5.959331 7.005659 8.971285 8.263973 6.072747 45 H 4.826654 5.466946 7.273185 6.602141 4.538019 46 H 5.805927 6.864316 8.441868 6.355426 4.010056 47 H 5.389030 6.971822 8.869978 7.526443 5.130899 48 H 6.710894 8.106947 9.920538 8.073339 5.681928 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476710 5.957375 4.500019 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526546 6.486293 6.131779 4.755636 4.373542 47 H 4.898595 6.915769 6.024323 4.920830 4.846717 48 H 3.518240 5.189462 4.628729 4.444693 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363022 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460278111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= 0.000039 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000054 -0.000020 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000003500 -0.000001722 2 9 -0.000001051 -0.000001522 -0.000000392 3 9 0.000001574 0.000003789 0.000001274 4 8 0.000000575 0.000001123 0.000000416 5 7 -0.000002493 0.000000973 0.000001130 6 7 -0.000002504 0.000001682 0.000001776 7 7 -0.000003615 0.000002719 0.000002321 8 7 0.000000611 -0.000001244 -0.000000910 9 7 0.000001144 0.000001249 0.000000176 10 6 -0.000003274 0.000002774 0.000002332 11 6 -0.000002931 0.000001565 0.000001687 12 6 -0.000001735 -0.000000397 0.000000383 13 6 -0.000000076 0.000000146 0.000000061 14 6 0.000000772 -0.000001329 -0.000000793 15 6 0.000002470 -0.000000989 -0.000001192 16 6 0.000000385 -0.000001930 -0.000001107 17 6 0.000000024 -0.000003314 -0.000001601 18 6 0.000000438 -0.000001995 -0.000000944 19 6 0.000001148 0.000000703 0.000000103 20 6 0.000000616 -0.000001252 -0.000000814 21 6 -0.000000007 -0.000001982 -0.000000941 22 6 0.000000073 -0.000001289 -0.000000686 23 6 0.000000866 0.000000047 -0.000000271 24 6 0.000001422 0.000000797 -0.000000171 25 6 0.000001329 0.000000119 -0.000000342 26 6 0.000000183 0.000000619 0.000000203 27 6 0.000000784 0.000001943 0.000000708 28 6 0.000000948 0.000002416 0.000000882 29 6 0.000000405 0.000001683 0.000000608 30 6 -0.000000301 0.000000270 0.000000253 31 6 -0.000000374 -0.000000265 0.000000057 32 1 -0.000003483 0.000003609 0.000002817 33 1 -0.000002984 0.000001076 0.000001508 34 1 0.000000603 0.000000703 0.000000075 35 1 0.000000201 -0.000002179 -0.000001111 36 1 -0.000000167 -0.000004205 -0.000001911 37 1 -0.000000656 -0.000002996 -0.000001197 38 1 -0.000000336 -0.000001864 -0.000000757 39 1 0.000002080 0.000001806 0.000000208 40 1 0.000001786 0.000000647 -0.000000262 41 1 0.000001225 0.000002648 0.000000839 42 1 0.000000515 0.000002085 0.000000814 43 1 -0.000000731 -0.000000392 0.000000039 44 1 -0.000002268 -0.000001113 0.000000215 45 1 -0.000001804 -0.000000689 0.000000239 46 1 0.000002876 -0.000000150 -0.000001020 47 1 0.000002940 -0.000001942 -0.000001860 48 1 0.000002607 -0.000000653 -0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001581 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 0.000000053 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 112 211 DE= -3.32D-11 DEPred=-4.06D-11 R= 8.17D-01 Trust test= 8.17D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-7.78163913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44467 0.55533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 -0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 -0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 -0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -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 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.403093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941691 6.658603 2 9 0 -2.021700 10.798219 2.891778 3 9 0 2.340158 9.548753 -0.065740 4 8 0 1.107780 8.410815 4.429561 5 7 0 1.137122 11.162260 5.060783 6 7 0 2.176241 10.890431 5.875298 7 7 0 2.718760 12.534275 4.423056 8 7 0 -0.480995 7.355514 6.489423 9 7 0 3.709326 4.232312 12.048009 10 6 0 3.097575 11.737422 5.457420 11 6 0 1.479990 12.138108 4.199620 12 6 0 -0.086319 10.389871 5.134534 13 6 0 -0.045582 9.171312 4.177169 14 6 0 -1.328653 8.303236 4.362006 15 6 0 -1.298321 7.074213 3.443603 16 6 0 -1.460454 7.856833 5.794848 17 6 0 -2.194788 7.253675 8.031970 18 6 0 -0.875200 7.013578 7.768240 19 6 0 2.936692 4.705256 11.327127 20 6 0 0.108124 6.427773 8.697545 21 6 0 -0.141870 6.379958 10.075015 22 6 0 0.780136 5.813297 10.940730 23 6 0 1.975530 5.291967 10.432132 24 6 0 2.241576 5.342716 9.059769 25 6 0 1.310160 5.908450 8.201742 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169647 9.361769 1.958932 28 6 0 1.256985 9.855259 0.666161 29 6 0 0.273913 10.652378 0.102186 30 6 0 -0.842611 10.962893 0.872023 31 6 0 -0.929584 10.468176 2.162356 32 1 0 4.074022 11.786703 5.917631 33 1 0 0.802445 12.521178 3.448676 34 1 0 0.991276 7.991013 5.300424 35 1 0 -2.195760 8.921223 4.114657 36 1 0 -2.751482 7.047863 8.934010 37 1 0 -1.055131 6.803907 10.478667 38 1 0 0.585969 5.779317 12.006702 39 1 0 3.170540 4.938146 8.674146 40 1 0 1.505557 5.945738 7.136344 41 1 0 1.963374 8.748350 2.365255 42 1 0 0.385677 11.017522 -0.911561 43 1 0 -1.644746 11.582276 0.488370 44 1 0 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6.246225 9.560650 5.022278 5.933516 18 C 2.539891 6.278364 8.839507 4.126894 5.347086 19 C 8.189898 11.526706 12.394060 8.040677 9.175969 20 C 3.985000 7.572574 9.566486 4.811180 6.058072 21 C 4.697757 8.640237 10.910391 6.128389 7.046188 22 C 6.072624 9.873467 11.727305 7.017818 7.956923 23 C 6.756355 10.156456 11.333953 6.819902 8.000916 24 C 6.293370 9.272655 10.048650 5.668999 7.146943 25 C 4.977360 7.950273 9.091972 4.531240 6.123568 26 C 5.238766 2.370164 3.619858 2.354003 2.965825 27 C 6.417259 3.621917 2.346136 2.648047 3.586685 28 C 7.574844 4.073366 1.342717 4.033840 4.586428 29 C 7.798152 3.615651 2.348522 4.944301 5.058932 30 C 6.863501 2.344520 3.606829 4.793037 4.637327 31 C 5.543790 1.354142 4.062138 3.677473 3.626831 32 H 8.053010 6.876825 6.619323 4.733874 3.122419 33 H 6.741877 3.354775 4.852937 4.236797 2.134843 34 H 4.181188 4.770745 5.748196 0.973760 3.183631 35 H 2.831889 2.246963 6.200328 3.357538 4.126198 36 H 2.453792 7.148869 10.638362 6.086181 6.859402 37 H 4.418926 8.628422 11.412567 6.622085 7.290726 38 H 6.772907 10.727122 12.768308 8.038043 8.804865 39 H 7.120561 9.733221 9.916291 5.859258 7.478688 40 H 4.917203 7.348772 8.096190 3.682595 5.626349 41 H 6.584177 4.512206 2.586957 2.259941 3.711540 42 H 8.830677 4.506544 2.587024 5.986981 6.021172 43 H 7.284441 2.556015 4.507961 5.759128 5.368628 44 H 4.099389 2.295437 6.129113 3.358713 2.079731 45 H 3.528891 3.834574 6.740001 2.710516 2.046093 46 H 4.207820 4.674341 5.550706 2.576376 5.129766 47 H 3.481428 4.403169 6.597185 3.915381 5.940056 48 H 4.618353 3.532674 4.883507 3.300184 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464716 6.428676 0.000000 9 N 9.207783 11.315641 7.629617 0.000000 10 C 1.319421 1.359553 5.750853 10.006837 0.000000 11 C 2.202126 1.319630 5.653483 11.360843 2.087867 12 C 2.432790 3.601824 3.346463 10.005928 3.472366 13 C 3.282607 4.360226 2.972075 10.022135 4.254809 14 C 4.611715 5.855508 2.478428 10.051283 5.708333 15 C 5.705195 6.848982 3.166098 10.353199 6.717506 16 C 4.736533 6.420756 1.301190 8.886270 5.995703 17 C 6.081375 8.065479 2.308009 7.753436 7.398743 18 C 5.284365 7.388160 1.381191 6.860739 6.590716 19 C 8.279922 10.440652 6.489054 1.157718 9.161370 20 C 5.670758 7.897850 2.466489 5.386494 6.901275 21 C 6.584499 8.831957 3.731379 4.830817 7.779371 22 C 7.306504 9.560852 4.876784 3.507953 8.398361 23 C 7.221345 9.439937 5.083079 2.596146 8.218920 24 C 6.397051 8.570025 4.250933 3.509539 7.389311 25 C 5.566199 7.756557 2.869541 4.833136 6.686035 26 C 3.978688 4.260549 4.437489 11.381275 4.575079 27 C 4.322957 4.305398 5.222551 11.599603 4.647586 28 C 5.389965 4.840266 6.571125 12.929733 5.466853 29 C 6.083119 5.309306 7.227448 13.990068 6.150522 30 C 5.843927 5.269008 6.685741 13.817508 6.095148 31 C 4.859052 4.763397 5.349150 12.575040 5.355973 32 H 2.099207 2.151593 6.380483 9.735675 1.080589 33 H 3.230348 2.149850 6.130044 12.292428 3.149119 34 H 3.184532 4.939151 1.996287 8.188134 4.300782 35 H 5.108036 6.107517 3.321352 10.945045 6.144379 36 H 6.957263 8.965098 3.350487 7.704957 8.263783 37 H 6.952155 9.151492 4.067919 5.637019 8.172971 38 H 8.139200 10.377377 5.836367 3.485727 9.203275 39 H 6.652208 8.716481 4.893914 3.488760 7.522154 40 H 5.146848 7.227905 2.520390 5.649503 6.236739 41 H 4.117551 4.374744 4.992364 10.825834 4.447747 42 H 7.020236 6.016806 8.302770 15.001205 6.959638 43 H 6.640601 5.952163 7.431855 14.707594 6.870600 44 H 3.261988 3.974661 4.036348 10.907609 4.128459 45 H 2.514253 4.194641 2.729282 9.137443 3.750335 46 H 5.575813 6.859396 2.970285 9.616392 6.573424 47 H 6.619099 7.851084 3.465969 10.531819 7.694372 48 H 6.029980 6.829783 4.171012 11.311888 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756164 2.548380 1.560126 0.000000 15 C 5.825257 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956441 2.519247 1.506546 2.483372 17 C 7.214471 4.761985 4.812059 3.914128 4.678565 18 C 6.674038 4.354090 4.270817 3.670322 4.345710 19 C 10.400510 8.933177 8.942120 8.924770 9.257280 20 C 7.397383 5.332080 5.290032 4.937468 5.477215 21 C 8.384927 6.363242 6.525759 6.143771 6.767201 22 C 9.270145 7.443634 7.596304 7.343459 7.881422 23 C 9.271430 7.635731 7.632744 7.538686 7.920482 24 C 8.389184 6.804435 6.612793 6.601529 6.860778 25 C 7.406380 5.607232 5.355511 5.238502 5.550051 26 C 3.204735 2.505950 1.524018 2.531182 3.008094 27 C 3.581209 3.566356 2.536460 3.624468 3.678047 28 C 4.212656 4.696449 3.806788 4.770071 4.688069 29 C 4.522276 5.052049 4.347541 5.121793 5.142009 30 C 4.224750 4.366844 3.843046 4.414748 4.684285 31 C 3.570038 3.090481 2.553974 3.112023 3.646443 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859106 3.531494 4.813189 5.838037 34 H 4.318450 2.635005 1.931291 2.521941 3.087161 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138207 5.719103 5.870134 4.950113 5.679520 37 H 8.620149 6.508264 6.806811 6.303677 7.044454 38 H 10.108612 8.302763 8.556055 8.275102 8.863068 39 H 8.644004 7.270302 6.963185 7.082452 7.203616 40 H 6.853499 5.127537 4.644037 4.613837 4.771952 41 H 3.884459 3.816378 2.738217 3.875898 3.821547 42 H 5.345784 6.096883 5.430436 6.173879 6.111709 43 H 4.883268 5.043547 4.687996 5.084986 5.401486 44 H 2.742174 1.091383 2.188267 2.814223 4.237460 45 H 3.313247 1.091540 2.178847 2.763498 4.186623 46 H 5.991918 4.195689 2.767957 2.164035 1.091870 47 H 6.786327 4.711889 3.502371 2.170383 1.092123 48 H 5.787551 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539451 4.938569 3.764853 2.455698 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761376 10.327935 6.781751 27 C 4.888407 7.255707 6.591166 10.609837 7.425906 28 C 6.138535 8.540382 7.941089 11.958266 8.807422 29 C 6.574915 8.973692 8.563277 12.979135 9.578882 30 C 5.853507 8.176278 7.947073 12.757364 9.094504 31 C 4.505101 6.810736 6.585070 11.495754 7.753089 32 H 6.788916 8.019773 7.120553 8.983487 7.223185 33 H 5.690461 7.598459 7.197693 11.301045 8.072316 34 H 2.504684 4.260988 3.244877 7.134563 3.842409 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817790 2.736318 2.724473 4.588994 2.160332 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878845 4.636388 2.673430 3.405574 40 H 3.774800 4.025593 2.684693 4.598870 2.150006 41 H 4.927424 7.185821 6.345013 9.879732 6.994636 42 H 7.640293 10.040522 9.641593 14.004922 10.652593 43 H 6.486263 8.714656 8.629120 13.629440 9.850483 44 H 3.346442 5.072549 4.942846 9.818255 6.063563 45 H 2.568048 3.920113 3.501866 8.053050 4.426051 46 H 2.756480 4.792954 4.176456 8.557160 5.071391 47 H 2.695911 4.495566 4.397024 9.427603 5.582291 48 H 3.437557 5.712120 5.400465 10.232186 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040645 9.090378 9.055532 7.963838 6.747995 27 C 8.745404 9.665199 9.434398 8.229442 7.135673 28 C 10.127243 11.051317 10.803432 9.580455 8.506769 29 C 10.857429 11.880531 11.761687 10.597287 9.443594 30 C 10.304824 11.424995 11.467214 10.398932 9.160054 31 C 8.941152 10.082207 10.179490 9.159743 7.891878 32 H 8.018134 8.471292 8.183275 7.399720 6.885488 33 H 9.083759 10.056194 10.119599 9.224195 8.159508 34 H 5.164905 6.049800 5.881159 4.765438 3.585582 35 H 6.797232 8.069104 8.395335 7.546509 6.170295 36 H 2.925417 4.245398 5.260435 5.277686 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335571 9.140753 8.776174 7.516133 6.523519 42 H 11.936924 12.950535 12.805818 11.622185 10.488544 43 H 11.010292 12.182488 12.310678 11.291789 10.020972 44 H 7.008332 8.169273 8.490662 7.734528 6.499929 45 H 5.359763 6.452239 6.740485 6.028848 4.845828 46 H 6.428538 7.414045 7.283373 6.127362 4.895880 47 H 6.782574 7.935645 8.076643 7.110032 5.797902 48 H 7.827481 8.928379 8.918389 7.807353 6.525330 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544916 5.476039 6.264513 7.038958 7.092962 33 H 3.034783 3.512270 3.880222 3.869205 3.431268 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020846 4.968500 5.019572 4.063755 36 H 7.287580 8.329534 9.607633 10.007331 9.163345 37 H 8.326111 9.169416 10.532896 11.146679 10.470432 38 H 10.063561 10.683274 12.069443 12.867074 12.364925 39 H 8.202689 8.286502 9.589970 10.701467 10.643124 40 H 5.939789 6.211900 7.563691 8.552706 8.362264 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349250 3.698026 4.806167 5.522572 5.295059 47 H 4.008992 4.733384 5.660672 5.994464 5.439581 48 H 2.668672 3.179045 3.942081 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978147 4.163942 0.000000 34 H 4.435483 4.928644 4.897655 0.000000 35 H 2.794234 7.125438 4.732065 3.525413 0.000000 36 H 7.802125 8.839833 8.525049 5.301011 5.200430 37 H 9.088656 8.481717 9.249787 5.693084 6.803285 38 H 11.008790 9.237531 10.896759 7.073192 8.938343 39 H 9.476057 7.437566 9.508721 5.044917 8.090181 40 H 7.150029 6.496087 7.571636 2.796111 5.628841 41 H 3.371672 5.128919 4.093384 3.183355 4.515384 42 H 3.388311 7.799576 4.631019 6.936516 6.026703 43 H 2.134222 7.888155 3.953946 6.557564 4.531531 44 H 2.794354 5.163903 2.704170 3.625318 2.586074 45 H 4.097226 4.597395 3.802842 2.518763 3.093423 46 H 4.291467 7.307739 6.166820 2.638704 3.062679 47 H 4.444622 8.538647 6.761846 3.911811 2.516202 48 H 3.115901 7.775871 5.644757 3.736523 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291962 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872412 10.181842 7.468401 5.552254 42 H 11.069563 12.229790 13.941321 11.687602 9.578408 43 H 9.649591 11.089928 13.089018 11.590443 9.267714 44 H 5.959305 7.005690 8.971323 8.263991 6.072751 45 H 4.826630 5.466979 7.273225 6.602164 4.538028 46 H 5.805934 6.864295 8.441835 6.355382 4.010019 47 H 5.389048 6.971807 8.869950 7.526404 5.130869 48 H 6.710904 8.106939 9.920518 8.073301 5.681897 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486301 6.131788 4.755637 4.373539 47 H 4.898590 6.915769 6.024327 4.920831 4.846718 48 H 3.518231 5.189465 4.628739 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459013723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000060 0.000010 -0.000005 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2066 1015. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000222 -0.000003842 -0.000001756 2 9 -0.000001067 -0.000001531 -0.000000347 3 9 0.000001531 0.000003767 0.000001302 4 8 0.000000577 0.000001056 0.000000367 5 7 -0.000002339 0.000000791 0.000001317 6 7 -0.000002675 0.000001729 0.000001347 7 7 -0.000003461 0.000002861 0.000002400 8 7 0.000000802 -0.000001128 -0.000000464 9 7 0.000001303 0.000001274 0.000000319 10 6 -0.000003113 0.000002629 0.000002446 11 6 -0.000003250 0.000001549 0.000001781 12 6 -0.000001649 -0.000000106 0.000000441 13 6 0.000000056 -0.000000068 0.000000147 14 6 0.000000782 -0.000001232 -0.000000981 15 6 0.000002386 -0.000001033 -0.000001271 16 6 0.000000585 -0.000001848 -0.000000951 17 6 0.000000183 -0.000003420 -0.000001578 18 6 0.000000430 -0.000001884 -0.000001296 19 6 0.000000752 0.000000847 -0.000000246 20 6 0.000000465 -0.000001250 -0.000000803 21 6 -0.000000049 -0.000001916 -0.000000897 22 6 0.000000195 -0.000001311 -0.000000606 23 6 0.000001027 0.000000001 -0.000000167 24 6 0.000001480 0.000000748 -0.000000102 25 6 0.000001343 0.000000034 -0.000000391 26 6 0.000000101 0.000000586 0.000000204 27 6 0.000000812 0.000001929 0.000000643 28 6 0.000001007 0.000002463 0.000000760 29 6 0.000000341 0.000001656 0.000000723 30 6 -0.000000232 0.000000317 0.000000206 31 6 -0.000000400 -0.000000196 -0.000000062 32 1 -0.000003429 0.000003578 0.000002801 33 1 -0.000003072 0.000001157 0.000001506 34 1 0.000000577 0.000000741 0.000000092 35 1 0.000000212 -0.000002081 -0.000001079 36 1 -0.000000173 -0.000004222 -0.000001956 37 1 -0.000000627 -0.000002993 -0.000001205 38 1 -0.000000346 -0.000001802 -0.000000771 39 1 0.000002055 0.000001809 0.000000181 40 1 0.000001778 0.000000603 -0.000000241 41 1 0.000001218 0.000002590 0.000000847 42 1 0.000000527 0.000002098 0.000000823 43 1 -0.000000699 -0.000000375 0.000000065 44 1 -0.000002244 -0.000001123 0.000000224 45 1 -0.000001917 -0.000000761 0.000000195 46 1 0.000002913 -0.000000161 -0.000000992 47 1 0.000002938 -0.000001916 -0.000001837 48 1 0.000002584 -0.000000613 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004222 RMS 0.000001584 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 0.000000086 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.36D-11 DEPred=-3.40D-11 R=-4.01D-01 Trust test=-4.01D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.97597711D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47921 0.52079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 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D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 0.00000 0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.954256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962876 7.941663 6.658589 2 9 0 -2.021694 10.798227 2.891789 3 9 0 2.340152 9.548756 -0.065745 4 8 0 1.107779 8.410804 4.429555 5 7 0 1.137128 11.162249 5.060788 6 7 0 2.176255 10.890407 5.875288 7 7 0 2.718758 12.534276 4.423069 8 7 0 -0.480997 7.355511 6.489419 9 7 0 3.709332 4.232349 12.048021 10 6 0 3.097584 11.737406 5.457415 11 6 0 1.479987 12.138112 4.199638 12 6 0 -0.086313 10.389861 5.134539 13 6 0 -0.045580 9.171306 4.177168 14 6 0 -1.328654 8.303232 4.362002 15 6 0 -1.298325 7.074213 3.443592 16 6 0 -1.460457 7.856823 5.794841 17 6 0 -2.194795 7.253650 8.031958 18 6 0 -0.875204 7.013567 7.768233 19 6 0 2.936696 4.705285 11.327135 20 6 0 0.108122 6.427772 8.697542 21 6 0 -0.141866 6.379977 10.075014 22 6 0 0.780142 5.813326 10.940733 23 6 0 1.975531 5.291984 10.432136 24 6 0 2.241572 5.342713 9.059772 25 6 0 1.310154 5.908437 8.201740 26 6 0 0.055295 9.666601 2.739413 27 6 0 1.169645 9.361769 1.958929 28 6 0 1.256982 9.855264 0.666160 29 6 0 0.273912 10.652390 0.102191 30 6 0 -0.842609 10.962907 0.872033 31 6 0 -0.929581 10.468183 2.162363 32 1 0 4.074037 11.786679 5.917617 33 1 0 0.802433 12.521194 3.448708 34 1 0 0.991276 7.991002 5.300418 35 1 0 -2.195760 8.921223 4.114654 36 1 0 -2.751491 7.047829 8.933995 37 1 0 -1.055123 6.803937 10.478663 38 1 0 0.585980 5.779363 12.006706 39 1 0 3.170533 4.938134 8.674150 40 1 0 1.505545 5.945709 7.136341 41 1 0 1.963370 8.748343 2.365247 42 1 0 0.385676 11.017538 -0.911554 43 1 0 -1.644742 11.582295 0.488384 44 1 0 -0.932467 11.037358 4.898135 45 1 0 -0.174717 10.048368 6.167509 46 1 0 -0.407994 6.477759 3.652719 47 1 0 -2.184023 6.456664 3.607618 48 1 0 -1.277967 7.380594 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820225 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664645 4.225886 4.798062 0.000000 5 N 5.452997 3.849055 5.507447 2.823077 0.000000 6 N 5.976564 5.150974 6.092845 3.062714 1.347996 7 N 7.640067 5.275469 5.404269 4.426999 2.188767 8 N 2.555762 5.212388 7.465881 2.807292 4.376136 9 N 9.344696 12.640886 13.299705 9.070203 10.171586 10 C 7.251184 5.802715 5.989090 4.010250 2.081228 11 C 6.587538 3.970834 5.063413 3.752896 1.345897 12 C 4.073207 2.990383 5.799840 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883571 2.439742 3.839578 15 C 3.722822 3.833540 5.628261 2.923685 5.025813 16 C 1.735085 4.170678 7.187053 2.960867 4.267566 17 C 1.717396 6.246225 9.560651 5.022281 5.933524 18 C 2.539891 6.278359 8.839508 4.126895 5.347083 19 C 8.189897 11.526692 12.394063 8.040673 9.175943 20 C 3.985000 7.572566 9.566488 4.811179 6.058062 21 C 4.697756 8.640220 10.910388 6.128382 7.046163 22 C 6.072623 9.873450 11.727302 7.017811 7.956894 23 C 6.756354 10.156444 11.333956 6.819898 8.000894 24 C 6.293369 9.272652 10.048660 5.669001 7.146934 25 C 4.977359 7.950273 9.091982 4.531244 6.123566 26 C 5.238769 2.370164 3.619858 2.354003 2.965823 27 C 6.417261 3.621917 2.346136 2.648048 3.586686 28 C 7.574845 4.073367 1.342717 4.033841 4.586429 29 C 7.798153 3.615651 2.348522 4.944302 5.058930 30 C 6.863504 2.344520 3.606829 4.793038 4.637323 31 C 5.543793 1.354143 4.062138 3.677473 3.626828 32 H 8.053032 6.876816 6.619311 4.733872 3.122419 33 H 6.741884 3.354767 4.852973 4.236815 2.134843 34 H 4.181194 4.770744 5.748197 0.973760 3.183630 35 H 2.831892 2.246963 6.200325 3.357537 4.126198 36 H 2.453792 7.148870 10.638364 6.086184 6.859413 37 H 4.418926 8.628399 11.412558 6.622075 7.290694 38 H 6.772907 10.727100 12.768301 8.038033 8.804829 39 H 7.120560 9.733222 9.916307 5.859264 7.478685 40 H 4.917201 7.348780 8.096206 3.682608 5.626361 41 H 6.584179 4.512205 2.586957 2.259941 3.711543 42 H 8.830678 4.506544 2.587024 5.986981 6.021170 43 H 7.284443 2.556015 4.507962 5.759128 5.368623 44 H 4.099401 2.295435 6.129117 3.358713 2.079730 45 H 3.528908 3.834573 6.740003 2.710516 2.046094 46 H 4.207813 4.674343 5.550703 2.576374 5.129767 47 H 3.481416 4.403173 6.597180 3.915380 5.940057 48 H 4.618346 3.532678 4.883501 3.300183 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464710 6.428674 0.000000 9 N 9.207752 11.315614 7.629617 0.000000 10 C 1.319421 1.359553 5.750850 10.006808 0.000000 11 C 2.202126 1.319630 5.653479 11.360818 2.087868 12 C 2.432791 3.601824 3.346454 10.005903 3.472366 13 C 3.282602 4.360230 2.972071 10.022125 4.254808 14 C 4.611713 5.855511 2.478428 10.051283 5.708333 15 C 5.705190 6.848987 3.166104 10.353213 6.717505 16 C 4.736537 6.420761 1.301190 8.886270 5.995709 17 C 6.081390 8.065488 2.308009 7.753435 7.398758 18 C 5.284367 7.388160 1.381191 6.860738 6.590719 19 C 8.279894 10.440629 6.489054 1.157718 9.161344 20 C 5.670750 7.897844 2.466489 5.386493 6.901270 21 C 6.584479 8.831934 3.731376 4.830817 7.779351 22 C 7.306478 9.560824 4.876781 3.507953 8.398335 23 C 7.221322 9.439919 5.083079 2.596146 8.218900 24 C 6.397040 8.570024 4.250935 3.509539 7.389305 25 C 5.566196 7.756563 2.869545 4.833136 6.686038 26 C 3.978679 4.260551 4.437487 11.381268 4.575073 27 C 4.322946 4.305408 5.222550 11.599601 4.647581 28 C 5.389954 4.840275 6.571125 12.929731 5.466846 29 C 6.083108 5.309308 7.227446 13.990064 6.150513 30 C 5.843917 5.269004 6.685739 13.817499 6.095138 31 C 4.859043 4.763392 5.349147 12.575030 5.355964 32 H 2.099207 2.151594 6.380481 9.735644 1.080589 33 H 3.230347 2.149850 6.130041 12.292404 3.149119 34 H 3.184525 4.939157 1.996287 8.188128 4.300782 35 H 5.108036 6.107517 3.321351 10.945042 6.144378 36 H 6.957282 8.965109 3.350487 7.704954 8.263802 37 H 6.952130 9.151459 4.067914 5.637019 8.172945 38 H 8.139167 10.377339 5.836363 3.485727 9.203241 39 H 6.652201 8.716489 4.893918 3.488759 7.522155 40 H 5.146858 7.227929 2.520396 5.649502 6.236757 41 H 4.117541 4.374760 4.992364 10.825835 4.447746 42 H 7.020225 6.016807 8.302769 15.001202 6.959628 43 H 6.640592 5.952155 7.431852 14.707584 6.870589 44 H 3.261990 3.974657 4.036336 10.907581 4.128459 45 H 2.514258 4.194641 2.729270 9.137414 3.750339 46 H 5.575806 6.859404 2.970293 9.616409 6.573423 47 H 6.619096 7.851088 3.465977 10.531838 7.694372 48 H 6.029973 6.829787 4.171017 11.311902 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756168 2.548381 1.560126 0.000000 15 C 5.825264 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956442 2.519248 1.506547 2.483372 17 C 7.214476 4.761990 4.812061 3.914128 4.678563 18 C 6.674036 4.354084 4.270815 3.670322 4.345714 19 C 10.400487 8.933153 8.942111 8.924770 9.257293 20 C 7.397374 5.332067 5.290027 4.937468 5.477223 21 C 8.384901 6.363218 6.525747 6.143768 6.767209 22 C 9.270116 7.443608 7.596292 7.343457 7.881433 23 C 9.271411 7.635711 7.632736 7.538687 7.920494 24 C 8.389181 6.804425 6.612791 6.601533 6.860790 25 C 7.406384 5.607227 5.355513 5.238506 5.550060 26 C 3.204743 2.505950 1.524018 2.531182 3.008094 27 C 3.581225 3.566357 2.536461 3.624466 3.678045 28 C 4.212671 4.696451 3.806789 4.770069 4.688066 29 C 4.522285 5.052050 4.347542 5.121791 5.142007 30 C 4.224751 4.366844 3.843047 4.414747 4.684286 31 C 3.570038 3.090480 2.553975 3.112022 3.646444 32 H 3.131142 4.457894 5.180790 6.613880 7.562434 33 H 1.081539 2.859105 3.531505 4.813194 5.838048 34 H 4.318458 2.635002 1.931290 2.521942 3.087164 35 H 4.885357 2.765290 2.165576 1.093144 2.160361 36 H 8.138214 5.719110 5.870137 4.950114 5.679517 37 H 8.620114 6.508234 6.806795 6.303670 7.044460 38 H 10.108573 8.302731 8.556040 8.275098 8.863079 39 H 8.644009 7.270297 6.963188 7.082457 7.203629 40 H 6.853520 5.127544 4.644047 4.613845 4.771960 41 H 3.884480 3.816380 2.738217 3.875896 3.821543 42 H 5.345792 6.096884 5.430437 6.173878 6.111707 43 H 4.883264 5.043546 4.687996 5.084985 5.401487 44 H 2.742169 1.091383 2.188267 2.814222 4.237460 45 H 3.313245 1.091540 2.178847 2.763499 4.186624 46 H 5.991927 4.195689 2.767957 2.164035 1.091870 47 H 6.786332 4.711890 3.502371 2.170383 1.092123 48 H 5.787558 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025211 2.502091 3.721552 1.400788 22 C 5.972969 4.402926 3.774321 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539453 4.938566 3.764853 2.455697 2.420779 25 C 4.155196 3.758070 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761375 10.327928 6.781748 27 C 4.888407 7.255708 6.591166 10.609835 7.425906 28 C 6.138535 8.540383 7.941089 11.958266 8.807422 29 C 6.574914 8.973692 8.563276 12.979131 9.578880 30 C 5.853506 8.176278 7.947070 12.757357 9.094501 31 C 4.505101 6.810737 6.585067 11.495745 7.753085 32 H 6.788922 8.019790 7.120559 8.983461 7.223182 33 H 5.690463 7.598459 7.197688 11.301024 8.072306 34 H 2.504687 4.260992 3.244879 7.134558 3.842408 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817785 2.736323 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185082 5.878841 4.636388 2.673430 3.405573 40 H 3.774805 4.025588 2.684693 4.598869 2.150006 41 H 4.927424 7.185823 6.345014 9.879733 6.994638 42 H 7.640292 10.040522 9.641592 14.004919 10.652592 43 H 6.486261 8.714656 8.629117 13.629430 9.850478 44 H 3.346440 5.072550 4.942837 9.818229 6.063548 45 H 2.568049 3.920119 3.501858 8.053022 4.426035 46 H 2.756480 4.792953 4.176461 8.557177 5.071401 47 H 2.695911 4.495563 4.397029 9.427621 5.582301 48 H 3.437557 5.712119 5.400468 10.232198 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090367 9.055527 7.963840 6.747999 27 C 8.745397 9.665193 9.434397 8.229447 7.135681 28 C 10.127237 11.051312 10.803432 9.580462 8.506776 29 C 10.857420 11.880521 11.761684 10.597292 9.443600 30 C 10.304812 11.424983 11.467208 10.398934 9.160058 31 C 8.941139 10.082193 10.179483 9.159744 7.891881 32 H 8.018117 8.471268 8.183255 7.399714 6.885492 33 H 9.083731 10.056164 10.119580 9.224194 8.159513 34 H 5.164899 6.049793 5.881155 4.765439 3.585587 35 H 6.797227 8.069099 8.395333 7.546511 6.170298 36 H 2.925421 4.245400 5.260433 5.277680 4.281514 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140750 8.776176 7.516141 6.523527 42 H 11.936915 12.950526 12.805816 11.622191 10.488551 43 H 11.010278 12.182473 12.310670 11.291789 10.020975 44 H 7.008304 8.169243 8.490639 7.734515 6.499922 45 H 5.359735 6.452209 6.740460 6.028833 4.845820 46 H 6.428550 7.414059 7.283389 6.127377 4.895891 47 H 6.782587 7.935662 8.076659 7.110046 5.797912 48 H 7.827487 8.928388 8.918400 7.807365 6.525340 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544908 5.476029 6.264501 7.038944 7.092949 33 H 3.034801 3.512300 3.880254 3.869229 3.431279 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741190 4.020843 4.968497 5.019569 4.063753 36 H 7.287583 8.329536 9.607635 10.007331 9.163346 37 H 8.326096 9.169404 10.532884 11.146663 10.470413 38 H 10.063546 10.683264 12.069433 12.867061 12.364908 39 H 8.202696 8.286513 9.589982 10.701477 10.643131 40 H 5.939801 6.211915 7.563706 8.552721 8.362276 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983140 4.909240 4.960305 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349250 3.698024 4.806165 5.522571 5.295060 47 H 4.008992 4.733381 5.660668 5.994462 5.439581 48 H 2.668672 3.179041 3.942077 4.286193 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393477 0.000000 33 H 2.978155 4.163943 0.000000 34 H 4.435483 4.928642 4.897666 0.000000 35 H 2.794233 7.125438 4.732065 3.525414 0.000000 36 H 7.802127 8.839856 8.525050 5.301015 5.200432 37 H 9.088637 8.481695 9.249747 5.693075 6.803276 38 H 11.008772 9.237499 10.896719 7.073183 8.938335 39 H 9.476062 7.437565 9.508730 5.044921 8.090185 40 H 7.150040 6.496104 7.571658 2.796124 5.628848 41 H 3.371672 5.128911 4.093417 3.183356 4.515381 42 H 3.388311 7.799562 4.631042 6.936517 6.026700 43 H 2.134222 7.888141 3.953949 6.557564 4.531530 44 H 2.794354 5.163904 2.704161 3.625315 2.586074 45 H 4.097226 4.597399 3.802837 2.518758 3.093426 46 H 4.291468 7.307735 6.166835 2.638707 3.062679 47 H 4.444623 8.538645 6.761855 3.911814 2.516202 48 H 3.115903 7.775864 5.644771 3.736526 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307194 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750640 4.297057 4.959206 2.480373 0.000000 41 H 8.262572 8.872403 10.181836 7.468413 5.552270 42 H 11.069564 12.229775 13.941307 11.687614 9.578422 43 H 9.649592 11.089907 13.088999 11.590449 9.267726 44 H 5.959309 7.005655 8.971287 8.263985 6.072756 45 H 4.826639 5.466946 7.273190 6.602154 4.538031 46 H 5.805931 6.864305 8.441850 6.355397 4.010029 47 H 5.389043 6.971820 8.869968 7.526417 5.130875 48 H 6.710901 8.106943 9.920527 8.073314 5.681906 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957380 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526543 6.486301 6.131790 4.755636 4.373538 47 H 4.898586 6.915767 6.024328 4.920831 4.846719 48 H 3.518225 5.189463 4.628741 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459875396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000033 -0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000096 -0.000003633 -0.000001752 2 9 -0.000001056 -0.000001537 -0.000000424 3 9 0.000001641 0.000003764 0.000001230 4 8 0.000000624 0.000001102 0.000000301 5 7 -0.000002436 0.000001045 0.000001193 6 7 -0.000002529 0.000001687 0.000001730 7 7 -0.000003489 0.000002667 0.000002352 8 7 0.000000613 -0.000001089 -0.000000862 9 7 0.000001119 0.000001286 0.000000179 10 6 -0.000003317 0.000002807 0.000002317 11 6 -0.000002961 0.000001519 0.000001725 12 6 -0.000001778 -0.000000470 0.000000374 13 6 -0.000000125 0.000000154 -0.000000080 14 6 0.000000718 -0.000001351 -0.000000808 15 6 0.000002435 -0.000000969 -0.000001218 16 6 0.000000516 -0.000001947 -0.000001103 17 6 -0.000000012 -0.000003338 -0.000001628 18 6 0.000000435 -0.000001974 -0.000000961 19 6 0.000001155 0.000000690 0.000000062 20 6 0.000000627 -0.000001274 -0.000000758 21 6 -0.000000016 -0.000001982 -0.000000925 22 6 0.000000185 -0.000001344 -0.000000704 23 6 0.000000804 0.000000085 -0.000000278 24 6 0.000001496 0.000000747 -0.000000034 25 6 0.000001300 0.000000136 -0.000000357 26 6 0.000000158 0.000000564 0.000000239 27 6 0.000000798 0.000001973 0.000000670 28 6 0.000000837 0.000002470 0.000000986 29 6 0.000000454 0.000001638 0.000000596 30 6 -0.000000299 0.000000285 0.000000243 31 6 -0.000000378 -0.000000219 0.000000111 32 1 -0.000003501 0.000003606 0.000002799 33 1 -0.000003041 0.000001104 0.000001493 34 1 0.000000641 0.000000686 0.000000183 35 1 0.000000246 -0.000002096 -0.000001048 36 1 -0.000000162 -0.000004191 -0.000001927 37 1 -0.000000665 -0.000003001 -0.000001207 38 1 -0.000000344 -0.000001853 -0.000000770 39 1 0.000002063 0.000001818 0.000000196 40 1 0.000001791 0.000000649 -0.000000293 41 1 0.000001249 0.000002631 0.000000830 42 1 0.000000500 0.000002090 0.000000824 43 1 -0.000000719 -0.000000390 0.000000027 44 1 -0.000002242 -0.000001067 0.000000195 45 1 -0.000001821 -0.000000727 0.000000268 46 1 0.000002880 -0.000000167 -0.000001017 47 1 0.000002924 -0.000001940 -0.000001852 48 1 0.000002587 -0.000000643 -0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004191 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000032 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.18D-11 DEPred=-3.95D-11 R= 2.99D-01 Trust test= 2.99D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.20725178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 -0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20437 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 -0.00000 -0.00000 3.12135 D3 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.21176 0.00000 0.00000 0.00000 0.00000 1.21176 D6 -0.90989 -0.00000 0.00000 0.00000 0.00000 -0.90989 D7 -3.00711 -0.00000 0.00000 0.00000 0.00000 -3.00711 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 -0.00000 -0.00000 3.08294 D10 -0.00847 0.00000 0.00000 -0.00000 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-3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.067220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.941680 6.658598 2 9 0 -2.021699 10.798221 2.891780 3 9 0 2.340156 9.548754 -0.065741 4 8 0 1.107778 8.410811 4.429559 5 7 0 1.137125 11.162255 5.060786 6 7 0 2.176244 10.890421 5.875299 7 7 0 2.718766 12.534268 4.423062 8 7 0 -0.480996 7.355515 6.489422 9 7 0 3.709331 4.232328 12.048012 10 6 0 3.097579 11.737412 5.457424 11 6 0 1.479995 12.138104 4.199625 12 6 0 -0.086317 10.389868 5.134535 13 6 0 -0.045583 9.171310 4.177168 14 6 0 -1.328655 8.303236 4.362005 15 6 0 -1.298326 7.074214 3.443599 16 6 0 -1.460456 7.856830 5.794846 17 6 0 -2.194791 7.253665 8.031965 18 6 0 -0.875202 7.013575 7.768238 19 6 0 2.936696 4.705270 11.327129 20 6 0 0.108124 6.427774 8.697544 21 6 0 -0.141870 6.379960 10.075014 22 6 0 0.780137 5.813304 10.940730 23 6 0 1.975532 5.291975 10.432133 24 6 0 2.241578 5.342723 9.059770 25 6 0 1.310161 5.908452 8.201742 26 6 0 0.055293 9.666600 2.739412 27 6 0 1.169646 9.361769 1.958931 28 6 0 1.256983 9.855261 0.666161 29 6 0 0.273913 10.652382 0.102188 30 6 0 -0.842611 10.962898 0.872026 31 6 0 -0.929583 10.468178 2.162357 32 1 0 4.074027 11.786689 5.917634 33 1 0 0.802450 12.521177 3.448682 34 1 0 0.991275 7.991010 5.300422 35 1 0 -2.195761 8.921225 4.114657 36 1 0 -2.751486 7.047848 8.934004 37 1 0 -1.055132 6.803908 10.478665 38 1 0 0.585970 5.779325 12.006702 39 1 0 3.170544 4.938154 8.674148 40 1 0 1.505558 5.945739 7.136344 41 1 0 1.963372 8.748348 2.365253 42 1 0 0.385677 11.017527 -0.911559 43 1 0 -1.644745 11.582282 0.488374 44 1 0 -0.932470 11.037365 4.898126 45 1 0 -0.174724 10.048379 6.167506 46 1 0 -0.407994 6.477761 3.652726 47 1 0 -2.184023 6.456665 3.607627 48 1 0 -1.277970 7.380593 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664642 4.225886 4.798062 0.000000 5 N 5.452988 3.849061 5.507445 2.823075 0.000000 6 N 5.976549 5.150981 6.092857 3.062719 1.347996 7 N 7.640058 5.275479 5.404257 4.426988 2.188767 8 N 2.555761 5.212391 7.465880 2.807292 4.376138 9 N 9.344697 12.640895 13.299701 9.070205 10.171600 10 C 7.251170 5.802724 5.989096 4.010248 2.081227 11 C 6.587533 3.970844 5.063395 3.752883 1.345897 12 C 4.073200 2.990385 5.799838 2.416510 1.448734 13 C 4.022445 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439743 3.839578 15 C 3.722825 3.833536 5.628265 2.923687 5.025812 16 C 1.735085 4.170679 7.187054 2.960866 4.267564 17 C 1.717396 6.246226 9.560650 5.022279 5.933519 18 C 2.539891 6.278363 8.839507 4.126894 5.347083 19 C 8.189898 11.526701 12.394059 8.040675 9.175956 20 C 3.985000 7.572572 9.566486 4.811179 6.058066 21 C 4.697757 8.640233 10.910391 6.128388 7.046180 22 C 6.072623 9.873463 11.727304 7.017816 7.956913 23 C 6.756355 10.156452 11.333952 6.819899 8.000905 24 C 6.293370 9.272653 10.048650 5.668997 7.146932 25 C 4.977360 7.950272 9.091972 4.531238 6.123560 26 C 5.238768 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648047 3.586685 28 C 7.574845 4.073366 1.342717 4.033840 4.586429 29 C 7.798154 3.615651 2.348522 4.944301 5.058933 30 C 6.863504 2.344520 3.606829 4.793037 4.637328 31 C 5.543792 1.354142 4.062138 3.677473 3.626832 32 H 8.053016 6.876826 6.619324 4.733873 3.122419 33 H 6.741884 3.354777 4.852939 4.236797 2.134843 34 H 4.181190 4.770744 5.748196 0.973760 3.183629 35 H 2.831890 2.246963 6.200328 3.357538 4.126198 36 H 2.453792 7.148871 10.638363 6.086182 6.859406 37 H 4.418926 8.628418 11.412566 6.622084 7.290719 38 H 6.772907 10.727117 12.768306 8.038041 8.804854 39 H 7.120561 9.733218 9.916291 5.859256 7.478677 40 H 4.917203 7.348772 8.096191 3.682593 5.626342 41 H 6.584178 4.512205 2.586957 2.259941 3.711540 42 H 8.830679 4.506544 2.587024 5.986981 6.021173 43 H 7.284443 2.556015 4.507962 5.759128 5.368629 44 H 4.099398 2.295437 6.129113 3.358713 2.079731 45 H 3.528898 3.834574 6.740002 2.710517 2.046093 46 H 4.207816 4.674340 5.550705 2.576377 5.129766 47 H 3.481421 4.403169 6.597185 3.915382 5.940056 48 H 4.618349 3.532673 4.883507 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464710 6.428671 0.000000 9 N 9.207765 11.315621 7.629617 0.000000 10 C 1.319421 1.359553 5.750847 10.006816 0.000000 11 C 2.202126 1.319630 5.653479 11.360828 2.087867 12 C 2.432790 3.601824 3.346459 10.005919 3.472366 13 C 3.282606 4.360226 2.972073 10.022131 4.254809 14 C 4.611714 5.855508 2.478428 10.051284 5.708332 15 C 5.705194 6.848982 3.166101 10.353206 6.717506 16 C 4.736532 6.420756 1.301190 8.886270 5.995703 17 C 6.081378 8.065482 2.308009 7.753436 7.398746 18 C 5.284361 7.388157 1.381192 6.860739 6.590712 19 C 8.279905 10.440635 6.489054 1.157718 9.161351 20 C 5.670750 7.897843 2.466489 5.386493 6.901266 21 C 6.584490 8.831948 3.731378 4.830817 7.779361 22 C 7.306492 9.560839 4.876783 3.507953 8.398348 23 C 7.221330 9.439922 5.083079 2.596146 8.218903 24 C 6.397037 8.570011 4.250933 3.509539 7.389295 25 C 5.566188 7.756547 2.869542 4.833136 6.686023 26 C 3.978689 4.260550 4.437488 11.381272 4.575080 27 C 4.322957 4.305399 5.222550 11.599600 4.647586 28 C 5.389965 4.840268 6.571125 12.929730 5.466854 29 C 6.083120 5.309308 7.227447 13.990065 6.150523 30 C 5.843927 5.269010 6.685740 13.817504 6.095149 31 C 4.859052 4.763398 5.349149 12.575036 5.355974 32 H 2.099207 2.151593 6.380477 9.735651 1.080589 33 H 3.230348 2.149850 6.130041 12.292414 3.149119 34 H 3.184528 4.939148 1.996286 8.188131 4.300778 35 H 5.108035 6.107518 3.321352 10.945044 6.144378 36 H 6.957267 8.965102 3.350487 7.704956 8.263787 37 H 6.952147 9.151484 4.067918 5.637019 8.172964 38 H 8.139187 10.377363 5.836366 3.485726 9.203262 39 H 6.652193 8.716466 4.893915 3.488760 7.522137 40 H 5.146838 7.227897 2.520391 5.649503 6.236728 41 H 4.117551 4.374745 4.992363 10.825832 4.447747 42 H 7.020237 6.016808 8.302769 15.001203 6.959640 43 H 6.640602 5.952165 7.431854 14.707590 6.870601 44 H 3.261988 3.974660 4.036345 10.907599 4.128459 45 H 2.514253 4.194641 2.729277 9.137433 3.750336 46 H 5.575812 6.859396 2.970290 9.616401 6.573424 47 H 6.619098 7.851084 3.465973 10.531828 7.694372 48 H 6.029980 6.829784 4.171015 11.311895 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756164 2.548380 1.560126 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519247 1.506547 2.483372 17 C 7.214474 4.761989 4.812060 3.914128 4.678564 18 C 6.674035 4.354088 4.270816 3.670323 4.345712 19 C 10.400496 8.933168 8.942116 8.924771 9.257287 20 C 7.397376 5.332076 5.290030 4.937468 5.477219 21 C 8.384919 6.363236 6.525756 6.143771 6.767204 22 C 9.270135 7.443627 7.596301 7.343459 7.881427 23 C 9.271418 7.635724 7.632741 7.538687 7.920488 24 C 8.389173 6.804428 6.612790 6.601530 6.860785 25 C 7.406372 5.607227 5.355509 5.238503 5.550057 26 C 3.204736 2.505950 1.524018 2.531182 3.008094 27 C 3.581210 3.566356 2.536460 3.624468 3.678047 28 C 4.212657 4.696449 3.806788 4.770071 4.688069 29 C 4.522278 5.052049 4.347541 5.121793 5.142008 30 C 4.224752 4.366844 3.843046 4.414748 4.684285 31 C 3.570039 3.090481 2.553974 3.112022 3.646442 32 H 3.131142 4.457894 5.180793 6.613880 7.562437 33 H 1.081539 2.859106 3.531495 4.813190 5.838038 34 H 4.318448 2.635004 1.931291 2.521942 3.087164 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138211 5.719107 5.870136 4.950113 5.679518 37 H 8.620143 6.508259 6.806809 6.303676 7.044456 38 H 10.108600 8.302756 8.556052 8.275102 8.863072 39 H 8.643992 7.270295 6.963182 7.082453 7.203624 40 H 6.853493 5.127533 4.644036 4.613839 4.771958 41 H 3.884460 3.816378 2.738217 3.875898 3.821547 42 H 5.345786 6.096883 5.430436 6.173879 6.111708 43 H 4.883270 5.043547 4.687996 5.084986 5.401485 44 H 2.742174 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991918 4.195690 2.767957 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787552 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327931 6.781750 27 C 4.888407 7.255707 6.591166 10.609835 7.425905 28 C 6.138535 8.540382 7.941089 11.958264 8.807421 29 C 6.574915 8.973692 8.563277 12.979132 9.578881 30 C 5.853507 8.176279 7.947072 12.757361 9.094503 31 C 4.505101 6.810737 6.585069 11.495750 7.753088 32 H 6.788915 8.019775 7.120549 8.983466 7.223175 33 H 5.690462 7.598462 7.197691 11.301032 8.072311 34 H 2.504685 4.260989 3.244877 7.134560 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703335 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736319 2.724473 4.588994 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774801 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879730 6.994635 42 H 7.640293 10.040523 9.641593 14.004919 10.652593 43 H 6.486263 8.714658 8.629120 13.629436 9.850481 44 H 3.346443 5.072553 4.942845 9.818246 6.063559 45 H 2.568048 3.920116 3.501864 8.053041 4.426045 46 H 2.756480 4.792953 4.176459 8.557169 5.071397 47 H 2.695911 4.495563 4.397026 9.427611 5.582295 48 H 3.437557 5.712119 5.400466 10.232192 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040643 9.090375 9.055530 7.963836 6.747993 27 C 8.745402 9.665198 9.434396 8.229441 7.135673 28 C 10.127242 11.051316 10.803430 9.580454 8.506768 29 C 10.857428 11.880528 11.761685 10.597286 9.443593 30 C 10.304822 11.424992 11.467212 10.398930 9.160054 31 C 8.941149 10.082204 10.179487 9.159741 7.891877 32 H 8.018124 8.471277 8.183256 7.399702 6.885475 33 H 9.083752 10.056184 10.119588 9.224186 8.159502 34 H 5.164903 6.049798 5.881157 4.765436 3.585581 35 H 6.797231 8.069103 8.395334 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140752 8.776173 7.516132 6.523518 42 H 11.936922 12.950533 12.805816 11.622185 10.488544 43 H 11.010289 12.182484 12.310675 11.291787 10.020971 44 H 7.008327 8.169266 8.490655 7.734521 6.499925 45 H 5.359757 6.452232 6.740476 6.028840 4.845822 46 H 6.428543 7.414052 7.283381 6.127371 4.895887 47 H 6.782578 7.935651 8.076650 7.110041 5.797909 48 H 7.827484 8.928383 8.918395 7.807360 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544917 5.476039 6.264513 7.038959 7.092963 33 H 3.034785 3.512272 3.880224 3.869208 3.431271 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020846 4.968501 5.019573 4.063755 36 H 7.287582 8.329535 9.607634 10.007332 9.163346 37 H 8.326109 9.169414 10.532895 11.146676 10.470429 38 H 10.063558 10.683271 12.069440 12.867071 12.364922 39 H 8.202688 8.286501 9.589969 10.701466 10.643123 40 H 5.939789 6.211900 7.563691 8.552707 8.362264 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349249 3.698025 4.806165 5.522570 5.295058 47 H 4.008992 4.733384 5.660672 5.994464 5.439581 48 H 2.668672 3.179045 3.942081 4.286194 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978149 4.163942 0.000000 34 H 4.435483 4.928640 4.897654 0.000000 35 H 2.794234 7.125437 4.732066 3.525414 0.000000 36 H 7.802127 8.839837 8.525054 5.301012 5.200430 37 H 9.088653 8.481708 9.249780 5.693083 6.803283 38 H 11.008786 9.237516 10.896749 7.073190 8.938341 39 H 9.476055 7.437545 9.508712 5.044915 8.090182 40 H 7.150029 6.496075 7.571631 2.796110 5.628843 41 H 3.371672 5.128918 4.093385 3.183356 4.515384 42 H 3.388312 7.799578 4.631022 6.936517 6.026703 43 H 2.134222 7.888156 3.953949 6.557564 4.531532 44 H 2.794353 5.163903 2.704169 3.625317 2.586074 45 H 4.097226 4.597395 3.802841 2.518761 3.093422 46 H 4.291466 7.307738 6.166821 2.638707 3.062679 47 H 4.444622 8.538646 6.761848 3.911814 2.516202 48 H 3.115900 7.775871 5.644759 3.736526 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872411 10.181841 7.468400 5.552254 42 H 11.069564 12.229788 13.941318 11.687602 9.578408 43 H 9.649593 11.089924 13.089014 11.590442 9.267715 44 H 5.959311 7.005685 8.971316 8.263985 6.072748 45 H 4.826634 5.466974 7.273217 6.602157 4.538023 46 H 5.805932 6.864299 8.441841 6.355392 4.010028 47 H 5.389045 6.971809 8.869955 7.526413 5.130876 48 H 6.710902 8.106941 9.920522 8.073308 5.681903 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526546 6.486300 6.131787 4.755637 4.373539 47 H 4.898590 6.915769 6.024327 4.920832 4.846718 48 H 3.518232 5.189464 4.628737 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460375373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000022 0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3145 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000110 -0.000003741 -0.000001735 2 9 -0.000001065 -0.000001537 -0.000000350 3 9 0.000001525 0.000003776 0.000001318 4 8 0.000000599 0.000001111 0.000000317 5 7 -0.000002460 0.000000812 0.000001254 6 7 -0.000002574 0.000001673 0.000001452 7 7 -0.000003546 0.000002783 0.000002484 8 7 0.000000786 -0.000001239 -0.000000554 9 7 0.000001245 0.000001267 0.000000265 10 6 -0.000003120 0.000002750 0.000002354 11 6 -0.000003077 0.000001606 0.000001716 12 6 -0.000001668 -0.000000168 0.000000410 13 6 0.000000036 -0.000000095 0.000000150 14 6 0.000000742 -0.000001286 -0.000000938 15 6 0.000002378 -0.000001013 -0.000001256 16 6 0.000000498 -0.000001823 -0.000001021 17 6 0.000000186 -0.000003362 -0.000001595 18 6 0.000000409 -0.000001931 -0.000001157 19 6 0.000001085 0.000000672 0.000000066 20 6 0.000000503 -0.000001254 -0.000000790 21 6 -0.000000055 -0.000001890 -0.000000982 22 6 -0.000000007 -0.000001221 -0.000000565 23 6 0.000000902 0.000000057 -0.000000287 24 6 0.000001497 0.000000750 -0.000000311 25 6 0.000001267 0.000000079 -0.000000384 26 6 0.000000100 0.000000603 0.000000258 27 6 0.000000863 0.000001929 0.000000623 28 6 0.000001012 0.000002460 0.000000738 29 6 0.000000336 0.000001657 0.000000725 30 6 -0.000000233 0.000000297 0.000000192 31 6 -0.000000446 -0.000000158 -0.000000071 32 1 -0.000003462 0.000003578 0.000002810 33 1 -0.000003079 0.000001132 0.000001513 34 1 0.000000567 0.000000719 0.000000121 35 1 0.000000224 -0.000002094 -0.000001082 36 1 -0.000000159 -0.000004199 -0.000001950 37 1 -0.000000609 -0.000002986 -0.000001203 38 1 -0.000000325 -0.000001820 -0.000000724 39 1 0.000002086 0.000001776 0.000000195 40 1 0.000001782 0.000000602 -0.000000242 41 1 0.000001232 0.000002593 0.000000857 42 1 0.000000523 0.000002088 0.000000827 43 1 -0.000000697 -0.000000391 0.000000066 44 1 -0.000002261 -0.000001104 0.000000210 45 1 -0.000001898 -0.000000759 0.000000243 46 1 0.000002925 -0.000000170 -0.000000988 47 1 0.000002952 -0.000001913 -0.000001844 48 1 0.000002590 -0.000000615 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004199 RMS 0.000001581 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 0.000000064 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= -3.46D-11 DEPred=-7.07D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-9.45729926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -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 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.972836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962874 7.941661 6.658586 2 9 0 -2.021690 10.798227 2.891794 3 9 0 2.340153 9.548760 -0.065746 4 8 0 1.107783 8.410801 4.429554 5 7 0 1.137126 11.162249 5.060789 6 7 0 2.176262 10.890403 5.875276 7 7 0 2.718741 12.534295 4.423075 8 7 0 -0.480996 7.355503 6.489416 9 7 0 3.709329 4.232351 12.048025 10 6 0 3.097582 11.737413 5.457407 11 6 0 1.479970 12.138127 4.199650 12 6 0 -0.086312 10.389855 5.134542 13 6 0 -0.045577 9.171303 4.177168 14 6 0 -1.328651 8.303227 4.361998 15 6 0 -1.298318 7.074209 3.443588 16 6 0 -1.460456 7.856818 5.794838 17 6 0 -2.194794 7.253650 8.031956 18 6 0 -0.875204 7.013564 7.768230 19 6 0 2.936692 4.705285 11.327139 20 6 0 0.108121 6.427768 8.697541 21 6 0 -0.141857 6.380000 10.075015 22 6 0 0.780150 5.813350 10.940736 23 6 0 1.975528 5.291983 10.432138 24 6 0 2.241558 5.342686 9.059770 25 6 0 1.310141 5.908409 8.201737 26 6 0 0.055298 9.666601 2.739414 27 6 0 1.169648 9.361770 1.958929 28 6 0 1.256983 9.855267 0.666160 29 6 0 0.273914 10.652394 0.102194 30 6 0 -0.842607 10.962910 0.872036 31 6 0 -0.929578 10.468185 2.162366 32 1 0 4.074038 11.786685 5.917601 33 1 0 0.802407 12.521214 3.448731 34 1 0 0.991280 7.990996 5.300416 35 1 0 -2.195756 8.921217 4.114649 36 1 0 -2.751489 7.047830 8.933994 37 1 0 -1.055105 6.803980 10.478665 38 1 0 0.585996 5.779406 12.006712 39 1 0 3.170511 4.938088 8.674148 40 1 0 1.505525 5.945662 7.136336 41 1 0 1.963372 8.748344 2.365246 42 1 0 0.385676 11.017544 -0.911551 43 1 0 -1.644740 11.582299 0.488390 44 1 0 -0.932468 11.037350 4.898141 45 1 0 -0.174713 10.048360 6.167512 46 1 0 -0.407986 6.477756 3.652716 47 1 0 -2.184015 6.456659 3.607612 48 1 0 -1.277958 7.380592 2.395322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820220 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664646 4.225886 4.798063 0.000000 5 N 5.452993 3.849048 5.507448 2.823080 0.000000 6 N 5.976568 5.150967 6.092833 3.062708 1.347996 7 N 7.640062 5.275457 5.404282 4.427012 2.188767 8 N 2.555762 5.212386 7.465882 2.807294 4.376140 9 N 9.344695 12.640881 13.299710 9.070203 10.171587 10 C 7.251185 5.802705 5.989083 4.010253 2.081228 11 C 6.587530 3.970824 5.063432 3.752910 1.345898 12 C 4.073202 2.990381 5.799842 2.416511 1.448734 13 C 4.022446 2.864279 4.882264 1.404386 2.478596 14 C 2.841783 2.977722 5.883569 2.439742 3.839579 15 C 3.722826 3.833543 5.628258 2.923684 5.025813 16 C 1.735085 4.170676 7.187053 2.960869 4.267567 17 C 1.717396 6.246219 9.560651 5.022281 5.933520 18 C 2.539891 6.278355 8.839509 4.126895 5.347083 19 C 8.189896 11.526688 12.394068 8.040673 9.175944 20 C 3.984999 7.572563 9.566491 4.811180 6.058062 21 C 4.697756 8.640207 10.910383 6.128375 7.046145 22 C 6.072623 9.873438 11.727299 7.017805 7.956879 23 C 6.756353 10.156440 11.333961 6.819899 8.000895 24 C 6.293368 9.272656 10.048672 5.669010 7.146953 25 C 4.977358 7.950278 9.091994 4.531256 6.123587 26 C 5.238768 2.370164 3.619858 2.354003 2.965821 27 C 6.417260 3.621917 2.346136 2.648048 3.586686 28 C 7.574843 4.073367 1.342717 4.033842 4.586429 29 C 7.798150 3.615651 2.348522 4.944302 5.058928 30 C 6.863500 2.344520 3.606829 4.793038 4.637319 31 C 5.543790 1.354143 4.062138 3.677473 3.626823 32 H 8.053037 6.876806 6.619299 4.733872 3.122419 33 H 6.741870 3.354756 4.853009 4.236834 2.134843 34 H 4.181195 4.770743 5.748198 0.973760 3.183635 35 H 2.831892 2.246963 6.200321 3.357537 4.126197 36 H 2.453793 7.148864 10.638364 6.086185 6.859408 37 H 4.418926 8.628379 11.412545 6.622061 7.290663 38 H 6.772908 10.727083 12.768294 8.038023 8.804804 39 H 7.120559 9.733232 9.916326 5.859280 7.478716 40 H 4.917199 7.348794 8.096228 3.682632 5.626401 41 H 6.584178 4.512205 2.586958 2.259942 3.711546 42 H 8.830674 4.506544 2.587024 5.986982 6.021168 43 H 7.284438 2.556015 4.507962 5.759128 5.368618 44 H 4.099391 2.295433 6.129121 3.358714 2.079729 45 H 3.528905 3.834573 6.740004 2.710515 2.046095 46 H 4.207817 4.674346 5.550702 2.576372 5.129767 47 H 3.481421 4.403176 6.597176 3.915379 5.940057 48 H 4.618350 3.532683 4.883497 3.300181 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464717 6.428683 0.000000 9 N 9.207756 11.315626 7.629616 0.000000 10 C 1.319421 1.359553 5.750860 10.006819 0.000000 11 C 2.202126 1.319630 5.653486 11.360824 2.087868 12 C 2.432791 3.601823 3.346453 10.005898 3.472367 13 C 3.282597 4.360235 2.972071 10.022123 4.254807 14 C 4.611713 5.855514 2.478428 10.051282 5.708335 15 C 5.705186 6.848993 3.166103 10.353213 6.717505 16 C 4.736541 6.420765 1.301190 8.886269 5.995714 17 C 6.081395 8.065486 2.308010 7.753434 7.398762 18 C 5.284373 7.388165 1.381191 6.860738 6.590727 19 C 8.279899 10.440641 6.489053 1.157718 9.161356 20 C 5.670758 7.897852 2.466489 5.386493 6.901280 21 C 6.584468 8.831920 3.731373 4.830818 7.779341 22 C 7.306468 9.560813 4.876780 3.507953 8.398328 23 C 7.221328 9.439931 5.083078 2.596146 8.218912 24 C 6.397064 8.570058 4.250936 3.509539 7.389339 25 C 5.566224 7.756598 2.869547 4.833136 6.686073 26 C 3.978669 4.260553 4.437487 11.381267 4.575067 27 C 4.322935 4.305418 5.222551 11.599603 4.647576 28 C 5.389941 4.840283 6.571126 12.929734 5.466838 29 C 6.083096 5.309308 7.227446 13.990065 6.150502 30 C 5.843906 5.268997 6.685738 13.817499 6.095126 31 C 4.859034 4.763387 5.349147 12.575028 5.355955 32 H 2.099207 2.151594 6.380492 9.735660 1.080589 33 H 3.230347 2.149850 6.130045 12.292408 3.149119 34 H 3.184526 4.939172 1.996289 8.188128 4.300790 35 H 5.108036 6.107516 3.321352 10.945042 6.144378 36 H 6.957287 8.965105 3.350487 7.704952 8.263805 37 H 6.952106 9.151426 4.067910 5.637020 8.172919 38 H 8.139148 10.377315 5.836361 3.485727 9.203222 39 H 6.652238 8.716541 4.893920 3.488759 7.522205 40 H 5.146904 7.227985 2.520401 5.649502 6.236812 41 H 4.117530 4.374777 4.992366 10.825838 4.447744 42 H 7.020212 6.016807 8.302769 15.001204 6.959617 43 H 6.640581 5.952144 7.431851 14.707582 6.870576 44 H 3.261992 3.974653 4.036332 10.907573 4.128459 45 H 2.514264 4.194641 2.729269 9.137406 3.750342 46 H 5.575801 6.859413 2.970292 9.616410 6.573424 47 H 6.619093 7.851093 3.465976 10.531839 7.694373 48 H 6.029966 6.829792 4.171017 11.311902 6.892286 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336142 1.550192 0.000000 14 C 4.756171 2.548381 1.560127 0.000000 15 C 5.825270 3.914307 2.550549 1.534563 0.000000 16 C 5.433262 2.956441 2.519247 1.506547 2.483373 17 C 7.214469 4.761983 4.812059 3.914129 4.678567 18 C 6.674036 4.354080 4.270813 3.670322 4.345715 19 C 10.400493 8.933148 8.942109 8.924770 9.257293 20 C 7.397377 5.332063 5.290026 4.937468 5.477224 21 C 8.384883 6.363199 6.525737 6.143765 6.767212 22 C 9.270102 7.443591 7.596284 7.343454 7.881436 23 C 9.271416 7.635706 7.632734 7.538686 7.920494 24 C 8.389207 6.804433 6.612798 6.601535 6.860787 25 C 7.406411 5.607239 5.355521 5.238509 5.550057 26 C 3.204749 2.505951 1.524018 2.531182 3.008094 27 C 3.581241 3.566359 2.536461 3.624466 3.678043 28 C 4.212686 4.696452 3.806789 4.770068 4.688065 29 C 4.522291 5.052051 4.347542 5.121790 5.142007 30 C 4.224750 4.366845 3.843047 4.414746 4.684287 31 C 3.570036 3.090480 2.553975 3.112022 3.646446 32 H 3.131143 4.457894 5.180788 6.613881 7.562432 33 H 1.081539 2.859103 3.531516 4.813198 5.838059 34 H 4.318471 2.635003 1.931290 2.521942 3.087161 35 H 4.885355 2.765291 2.165576 1.093144 2.160361 36 H 8.138205 5.719103 5.870135 4.950115 5.679521 37 H 8.620079 6.508204 6.806778 6.303664 7.044465 38 H 10.108547 8.302707 8.556027 8.275094 8.863083 39 H 8.644051 7.270314 6.963200 7.082461 7.203624 40 H 6.853568 5.127570 4.644066 4.613850 4.771953 41 H 3.884501 3.816381 2.738217 3.875895 3.821540 42 H 5.345799 6.096885 5.430437 6.173876 6.111707 43 H 4.883258 5.043546 4.687997 5.084984 5.401489 44 H 2.742163 1.091383 2.188267 2.814220 4.237459 45 H 3.313243 1.091540 2.178847 2.763501 4.186624 46 H 5.991937 4.195689 2.767956 2.164035 1.091870 47 H 6.786337 4.711890 3.502371 2.170383 1.092123 48 H 5.787565 4.240167 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737791 6.609429 5.703028 0.000000 20 C 3.595594 2.535449 1.474347 4.228776 0.000000 21 C 4.715889 3.025212 2.502091 3.721552 1.400788 22 C 5.972968 4.402926 3.774321 2.455156 2.420962 23 C 6.315767 5.196211 4.264612 1.438428 2.790349 24 C 5.539454 4.938564 3.764852 2.455698 2.420779 25 C 4.155198 3.758068 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761374 10.327928 6.781748 27 C 4.888407 7.255708 6.591166 10.609837 7.425907 28 C 6.138535 8.540382 7.941089 11.958269 8.807424 29 C 6.574913 8.973689 8.563275 12.979132 9.578880 30 C 5.853505 8.176274 7.947068 12.757356 9.094499 31 C 4.505099 6.810733 6.585065 11.495743 7.753083 32 H 6.788928 8.019798 7.120570 8.983478 7.223196 33 H 5.690462 7.598447 7.197685 11.301027 8.072306 34 H 2.504688 4.260993 3.244880 7.134558 3.842410 35 H 2.120530 4.257472 4.328008 9.804902 5.703335 36 H 3.489345 1.079789 2.209214 6.600763 2.935601 37 H 4.817781 2.736327 2.724472 4.588994 2.160331 38 H 6.862287 5.069998 4.650051 2.672326 3.405782 39 H 6.185084 5.878839 4.636388 2.673430 3.405574 40 H 3.774808 4.025584 2.684692 4.598869 2.150006 41 H 4.927425 7.185823 6.345015 9.879737 6.994640 42 H 7.640291 10.040519 9.641591 14.004921 10.652592 43 H 6.486260 8.714651 8.629114 13.629428 9.850476 44 H 3.346434 5.072539 4.942828 9.818221 6.063539 45 H 2.568049 3.920112 3.501853 8.053014 4.426028 46 H 2.756481 4.792957 4.176462 8.557177 5.071402 47 H 2.695912 4.495568 4.397030 9.427621 5.582302 48 H 3.437557 5.712122 5.400469 10.232198 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040626 9.090360 9.055527 7.963848 6.748008 27 C 8.745391 9.665188 9.434399 8.229458 7.135692 28 C 10.127230 11.051307 10.803434 9.580473 8.506788 29 C 10.857412 11.880514 11.761685 10.597301 9.443610 30 C 10.304802 11.424974 11.467207 10.398941 9.160067 31 C 8.941128 10.082184 10.179481 9.159750 7.891888 32 H 8.018111 8.471265 8.183272 7.399752 6.885531 33 H 9.083710 10.056146 10.119583 9.224217 8.159538 34 H 5.164892 6.049788 5.881155 4.765447 3.585598 35 H 6.797224 8.069096 8.395333 7.546513 6.170301 36 H 2.925424 4.245401 5.260431 5.277676 4.281509 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335562 9.140746 8.776179 7.516152 6.523540 42 H 11.936907 12.950519 12.805817 11.622201 10.488561 43 H 11.010266 12.182463 12.310668 11.291796 10.020982 44 H 7.008281 8.169223 8.490631 7.734520 6.499930 45 H 5.359714 6.452189 6.740452 6.028839 4.845829 46 H 6.428554 7.414063 7.283389 6.127373 4.895887 47 H 6.782595 7.935668 8.076659 7.110040 5.797904 48 H 7.827490 8.928390 8.918400 7.807363 6.525338 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544899 5.476019 6.264488 7.038929 7.092935 33 H 3.034818 3.512330 3.880285 3.869251 3.431288 34 H 3.200381 3.616127 5.002242 5.883805 5.639677 35 H 2.741188 4.020841 4.968494 5.019566 4.063750 36 H 7.287580 8.329536 9.607634 10.007329 9.163342 37 H 8.326079 9.169391 10.532870 11.146647 10.470395 38 H 10.063534 10.683254 12.069423 12.867049 12.364894 39 H 8.202710 8.286530 9.590000 10.701494 10.643145 40 H 5.939820 6.211936 7.563727 8.552739 8.362293 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983143 4.909244 4.960308 4.027795 45 H 3.456949 4.471116 5.687874 6.111808 5.415214 46 H 3.349251 3.698024 4.806165 5.522572 5.295062 47 H 4.008992 4.733379 5.660666 5.994461 5.439581 48 H 2.668672 3.179038 3.942075 4.286192 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393466 0.000000 33 H 2.978160 4.163943 0.000000 34 H 4.435483 4.928648 4.897681 0.000000 35 H 2.794231 7.125438 4.732062 3.525415 0.000000 36 H 7.802123 8.839864 8.525035 5.301016 5.200432 37 H 9.088618 8.481672 9.249708 5.693063 6.803270 38 H 11.008758 9.237484 10.896689 7.073174 8.938331 39 H 9.476075 7.437621 9.508770 5.044935 8.090189 40 H 7.150057 6.496163 7.571704 2.796148 5.628854 41 H 3.371672 5.128904 4.093450 3.183357 4.515379 42 H 3.388311 7.799545 4.631063 6.936517 6.026696 43 H 2.134222 7.888126 3.953949 6.557564 4.531527 44 H 2.794355 5.163904 2.704151 3.625314 2.586073 45 H 4.097226 4.597404 3.802833 2.518757 3.093430 46 H 4.291471 7.307734 6.166851 2.638703 3.062679 47 H 4.444624 8.538645 6.761863 3.911812 2.516202 48 H 3.115906 7.775859 5.644785 3.736523 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307204 0.000000 38 H 4.710552 2.465338 0.000000 39 H 6.291949 4.959200 4.300409 0.000000 40 H 4.750633 4.297057 4.959207 2.480373 0.000000 41 H 8.262573 8.872391 10.181828 7.468432 5.552292 42 H 11.069561 12.229758 13.941295 11.687631 9.578441 43 H 9.649587 11.089888 13.088983 11.590462 9.267742 44 H 5.959296 7.005620 8.971259 8.263998 6.072777 45 H 4.826632 5.466913 7.273163 6.602169 4.538056 46 H 5.805935 6.864311 8.441856 6.355391 4.010019 47 H 5.389050 6.971832 8.869978 7.526406 5.130859 48 H 6.710905 8.106946 9.920530 8.073311 5.681902 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476717 5.957383 4.500023 0.000000 45 H 4.551777 7.167041 6.063528 1.778650 0.000000 46 H 3.526540 6.486301 6.131793 4.755634 4.373536 47 H 4.898582 6.915766 6.024330 4.920830 4.846720 48 H 3.518220 5.189462 4.628744 4.444699 4.750110 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457960198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000038 0.000000 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3468 3385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1359 734. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000159 -0.000003530 -0.000001745 2 9 -0.000001041 -0.000001507 -0.000000476 3 9 0.000001733 0.000003752 0.000001148 4 8 0.000000618 0.000001047 0.000000314 5 7 -0.000002467 0.000001233 0.000001221 6 7 -0.000002495 0.000001629 0.000001796 7 7 -0.000003316 0.000002586 0.000002284 8 7 0.000000464 -0.000000895 -0.000000980 9 7 0.000000967 0.000001357 0.000000069 10 6 -0.000003491 0.000002909 0.000002282 11 6 -0.000002966 0.000001386 0.000001860 12 6 -0.000001788 -0.000000771 0.000000298 13 6 -0.000000329 0.000000487 -0.000000239 14 6 0.000000788 -0.000001425 -0.000000765 15 6 0.000002500 -0.000000931 -0.000001138 16 6 0.000000654 -0.000002141 -0.000001122 17 6 -0.000000101 -0.000003394 -0.000001686 18 6 0.000000472 -0.000001987 -0.000000895 19 6 0.000001378 0.000000583 0.000000205 20 6 0.000000742 -0.000001293 -0.000000740 21 6 0.000000048 -0.000002061 -0.000001021 22 6 0.000000347 -0.000001406 -0.000000825 23 6 0.000000645 0.000000158 -0.000000325 24 6 0.000001452 0.000000749 0.000000159 25 6 0.000001202 0.000000218 -0.000000299 26 6 0.000000217 0.000000472 0.000000232 27 6 0.000000806 0.000001972 0.000000675 28 6 0.000000606 0.000002495 0.000001238 29 6 0.000000612 0.000001622 0.000000471 30 6 -0.000000311 0.000000266 0.000000278 31 6 -0.000000410 -0.000000239 0.000000248 32 1 -0.000003510 0.000003628 0.000002772 33 1 -0.000003021 0.000001133 0.000001459 34 1 0.000000682 0.000000678 0.000000210 35 1 0.000000217 -0.000002066 -0.000001027 36 1 -0.000000168 -0.000004183 -0.000001935 37 1 -0.000000703 -0.000002995 -0.000001200 38 1 -0.000000323 -0.000001870 -0.000000793 39 1 0.000002044 0.000001828 0.000000220 40 1 0.000001782 0.000000664 -0.000000317 41 1 0.000001251 0.000002662 0.000000803 42 1 0.000000475 0.000002091 0.000000841 43 1 -0.000000736 -0.000000381 0.000000002 44 1 -0.000002262 -0.000001023 0.000000159 45 1 -0.000001724 -0.000000710 0.000000290 46 1 0.000002834 -0.000000155 -0.000001043 47 1 0.000002871 -0.000001985 -0.000001859 48 1 0.000002596 -0.000000658 -0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004183 RMS 0.000001587 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 0.000000080 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.86D-11 DEPred=-2.97D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.05465288D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241661D-03 Quartic linear search produced a step of -0.76069. Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 0.00000 -0.00000 1.89426 A39 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3.13820 D100 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 -0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 -0.00000 0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 -0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 -0.00000 0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D115 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D122 0.00147 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.668504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962871 7.941679 6.658594 2 9 0 -2.021697 10.798224 2.891787 3 9 0 2.340151 9.548760 -0.065746 4 8 0 1.107779 8.410805 4.429554 5 7 0 1.137126 11.162247 5.060790 6 7 0 2.176248 10.890408 5.875298 7 7 0 2.718763 12.534266 4.423070 8 7 0 -0.480998 7.355506 6.489417 9 7 0 3.709333 4.232347 12.048019 10 6 0 3.097581 11.737403 5.457425 11 6 0 1.479992 12.138103 4.199635 12 6 0 -0.086316 10.389859 5.134538 13 6 0 -0.045582 9.171305 4.177166 14 6 0 -1.328654 8.303230 4.362000 15 6 0 -1.298322 7.074209 3.443592 16 6 0 -1.460457 7.856823 5.794840 17 6 0 -2.194791 7.253667 8.031962 18 6 0 -0.875202 7.013571 7.768234 19 6 0 2.936696 4.705283 11.327134 20 6 0 0.108122 6.427773 8.697542 21 6 0 -0.141868 6.379971 10.075013 22 6 0 0.780139 5.813320 10.940731 23 6 0 1.975532 5.291983 10.432135 24 6 0 2.241575 5.342719 9.059771 25 6 0 1.310157 5.908444 8.201741 26 6 0 0.055293 9.666600 2.739411 27 6 0 1.169644 9.361770 1.958927 28 6 0 1.256980 9.855267 0.666159 29 6 0 0.273911 10.652393 0.102191 30 6 0 -0.842612 10.962907 0.872032 31 6 0 -0.929583 10.468182 2.162361 32 1 0 4.074031 11.786677 5.917632 33 1 0 0.802443 12.521182 3.448698 34 1 0 0.991276 7.991000 5.300415 35 1 0 -2.195761 8.921218 4.114651 36 1 0 -2.751485 7.047855 8.934003 37 1 0 -1.055128 6.803925 10.478663 38 1 0 0.585975 5.779351 12.006704 39 1 0 3.170538 4.938144 8.674150 40 1 0 1.505551 5.945721 7.136342 41 1 0 1.963369 8.748345 2.365246 42 1 0 0.385674 11.017542 -0.911554 43 1 0 -1.644745 11.582295 0.488383 44 1 0 -0.932470 11.037357 4.898134 45 1 0 -0.174721 10.048365 6.167507 46 1 0 -0.407991 6.477756 3.652721 47 1 0 -2.184020 6.456660 3.607618 48 1 0 -1.277963 7.380589 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820217 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452982 3.849058 5.507448 2.823075 0.000000 6 N 5.976546 5.150978 6.092855 3.062717 1.347996 7 N 7.640052 5.275474 5.404264 4.426990 2.188767 8 N 2.555762 5.212389 7.465883 2.807295 4.376137 9 N 9.344697 12.640887 13.299707 9.070205 10.171585 10 C 7.251166 5.802720 5.989096 4.010247 2.081228 11 C 6.587525 3.970839 5.063403 3.752887 1.345897 12 C 4.073193 2.990383 5.799840 2.416510 1.448734 13 C 4.022442 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977723 5.883571 2.439742 3.839578 15 C 3.722830 3.833542 5.628263 2.923685 5.025812 16 C 1.735085 4.170677 7.187054 2.960868 4.267563 17 C 1.717396 6.246219 9.560650 5.022279 5.933510 18 C 2.539891 6.278358 8.839509 4.126895 5.347076 19 C 8.189898 11.526694 12.394065 8.040674 9.175942 20 C 3.985000 7.572566 9.566490 4.811180 6.058057 21 C 4.697756 8.640222 10.910391 6.128386 7.046163 22 C 6.072623 9.873452 11.727306 7.017814 7.956895 23 C 6.756355 10.156445 11.333958 6.819900 8.000892 24 C 6.293370 9.272651 10.048660 5.669000 7.146927 25 C 4.977361 7.950271 9.091981 4.531243 6.123557 26 C 5.238765 2.370164 3.619858 2.354003 2.965826 27 C 6.417258 3.621917 2.346136 2.648048 3.586688 28 C 7.574843 4.073367 1.342717 4.033841 4.586431 29 C 7.798150 3.615651 2.348522 4.944302 5.058933 30 C 6.863499 2.344520 3.606829 4.793038 4.637326 31 C 5.543788 1.354142 4.062138 3.677473 3.626831 32 H 8.053013 6.876821 6.619322 4.733871 3.122419 33 H 6.741874 3.354772 4.852953 4.236803 2.134843 34 H 4.181191 4.770744 5.748196 0.973760 3.183630 35 H 2.831889 2.246964 6.200325 3.357537 4.126199 36 H 2.453792 7.148862 10.638363 6.086182 6.859394 37 H 4.418925 8.628404 11.412563 6.622080 7.290699 38 H 6.772906 10.727104 12.768306 8.038037 8.804832 39 H 7.120562 9.733219 9.916305 5.859262 7.478676 40 H 4.917203 7.348776 8.096204 3.682603 5.626348 41 H 6.584177 4.512205 2.586957 2.259941 3.711544 42 H 8.830675 4.506544 2.587024 5.986981 6.021172 43 H 7.284438 2.556015 4.507962 5.759128 5.368626 44 H 4.099387 2.295436 6.129116 3.358713 2.079730 45 H 3.528891 3.834573 6.740003 2.710515 2.046093 46 H 4.207820 4.674346 5.550707 2.576375 5.129766 47 H 3.481429 4.403174 6.597182 3.915380 5.940056 48 H 4.618353 3.532682 4.883502 3.300181 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464710 6.428671 0.000000 9 N 9.207748 11.315606 7.629617 0.000000 10 C 1.319421 1.359553 5.750848 10.006800 0.000000 11 C 2.202126 1.319630 5.653478 11.360813 2.087867 12 C 2.432790 3.601824 3.346457 10.005905 3.472366 13 C 3.282605 4.360227 2.972073 10.022127 4.254808 14 C 4.611714 5.855509 2.478428 10.051283 5.708332 15 C 5.705191 6.848983 3.166101 10.353210 6.717504 16 C 4.736532 6.420756 1.301190 8.886270 5.995703 17 C 6.081371 8.065473 2.308009 7.753436 7.398739 18 C 5.284356 7.388151 1.381191 6.860739 6.590708 19 C 8.279890 10.440621 6.489054 1.157718 9.161336 20 C 5.670742 7.897836 2.466489 5.386493 6.901260 21 C 6.584475 8.831931 3.731377 4.830817 7.779346 22 C 7.306474 9.560821 4.876783 3.507953 8.398330 23 C 7.221317 9.439911 5.083079 2.596146 8.218891 24 C 6.397031 8.570009 4.250933 3.509539 7.389292 25 C 5.566185 7.756548 2.869543 4.833136 6.686023 26 C 3.978686 4.260551 4.437489 11.381270 4.575078 27 C 4.322955 4.305404 5.222552 11.599602 4.647586 28 C 5.389963 4.840272 6.571127 12.929733 5.466853 29 C 6.083116 5.309308 7.227448 13.990065 6.150520 30 C 5.843923 5.269007 6.685740 13.817501 6.095145 31 C 4.859049 4.763396 5.349149 12.575032 5.355970 32 H 2.099207 2.151594 6.380478 9.735633 1.080589 33 H 3.230348 2.149850 6.130040 12.292401 3.149119 34 H 3.184528 4.939151 1.996288 8.188130 4.300780 35 H 5.108037 6.107518 3.321352 10.945043 6.144379 36 H 6.957258 8.965090 3.350487 7.704956 8.263778 37 H 6.952129 9.151462 4.067917 5.637019 8.172944 38 H 8.139166 10.377339 5.836365 3.485727 9.203239 39 H 6.652191 8.716470 4.893915 3.488760 7.522138 40 H 5.146844 7.227908 2.520393 5.649503 6.236738 41 H 4.117550 4.374753 4.992366 10.825837 4.447749 42 H 7.020233 6.016808 8.302770 15.001204 6.959636 43 H 6.640598 5.952160 7.431854 14.707585 6.870596 44 H 3.261988 3.974660 4.036340 10.907583 4.128459 45 H 2.514255 4.194641 2.729271 9.137415 3.750337 46 H 5.575808 6.859398 2.970289 9.616405 6.573422 47 H 6.619096 7.851085 3.465974 10.531835 7.694370 48 H 6.029976 6.829784 4.171015 11.311898 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548381 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956440 2.519247 1.506547 2.483373 17 C 7.214463 4.761979 4.812057 3.914128 4.678569 18 C 6.674029 4.354080 4.270814 3.670322 4.345714 19 C 10.400483 8.933155 8.942113 8.924770 9.257290 20 C 7.397368 5.332066 5.290028 4.937468 5.477222 21 C 8.384902 6.363221 6.525750 6.143769 6.767207 22 C 9.270116 7.443611 7.596295 7.343458 7.881430 23 C 9.271406 7.635711 7.632738 7.538686 7.920492 24 C 8.389171 6.804422 6.612790 6.601531 6.860787 25 C 7.406372 5.607223 5.355511 5.238505 5.550059 26 C 3.204739 2.505951 1.524018 2.531182 3.008095 27 C 3.581217 3.566357 2.536460 3.624467 3.678046 28 C 4.212664 4.696450 3.806789 4.770070 4.688068 29 C 4.522281 5.052050 4.347541 5.121792 5.142011 30 C 4.224751 4.366844 3.843046 4.414748 4.684289 31 C 3.570038 3.090480 2.553974 3.112023 3.646447 32 H 3.131142 4.457894 5.180791 6.613879 7.562433 33 H 1.081539 2.859105 3.531499 4.813192 5.838043 34 H 4.318452 2.635004 1.931290 2.521941 3.087160 35 H 4.885358 2.765291 2.165576 1.093144 2.160361 36 H 8.138197 5.719095 5.870132 4.950114 5.679524 37 H 8.620120 6.508240 6.806801 6.303673 7.044460 38 H 10.108577 8.302736 8.556044 8.275100 8.863077 39 H 8.643995 7.270292 6.963185 7.082455 7.203626 40 H 6.853502 5.127536 4.644042 4.613842 4.771959 41 H 3.884469 3.816380 2.738217 3.875896 3.821543 42 H 5.345788 6.096884 5.430436 6.173879 6.111711 43 H 4.883267 5.043546 4.687996 5.084987 5.401491 44 H 2.742173 1.091383 2.188267 2.814224 4.237462 45 H 3.313246 1.091540 2.178846 2.763498 4.186621 46 H 5.991922 4.195689 2.767958 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025209 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236684 5.761375 10.327930 6.781749 27 C 4.888407 7.255707 6.591166 10.609837 7.425907 28 C 6.138535 8.540381 7.941090 11.958268 8.807423 29 C 6.574915 8.973690 8.563276 12.979133 9.578881 30 C 5.853507 8.176275 7.947070 12.757358 9.094501 31 C 4.505100 6.810733 6.585066 11.495746 7.753085 32 H 6.788916 8.019769 7.120546 8.983450 7.223169 33 H 5.690460 7.598450 7.197684 11.301020 8.072302 34 H 2.504686 4.260990 3.244879 7.134560 3.842410 35 H 2.120529 4.257470 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817787 2.736319 2.724472 4.588994 2.160332 38 H 6.862290 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774803 4.025592 2.684693 4.598870 2.150006 41 H 4.927425 7.185822 6.345014 9.879735 6.994639 42 H 7.640292 10.040520 9.641592 14.004921 10.652593 43 H 6.486262 8.714652 8.629117 13.629432 9.850478 44 H 3.346439 5.072539 4.942834 9.818231 6.063547 45 H 2.568045 3.920104 3.501853 8.053023 4.426032 46 H 2.756480 4.792958 4.176461 8.557173 5.071399 47 H 2.695913 4.495572 4.397031 9.427619 5.582301 48 H 3.437557 5.712123 5.400468 10.232195 6.522808 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040638 9.090370 9.055528 7.963839 6.747997 27 C 8.745401 9.665196 9.434398 8.229447 7.135679 28 C 10.127240 11.051315 10.803433 9.580462 8.506775 29 C 10.857423 11.880524 11.761686 10.597292 9.443599 30 C 10.304815 11.424985 11.467209 10.398933 9.160057 31 C 8.941142 10.082196 10.179484 9.159743 7.891879 32 H 8.018110 8.471260 8.183244 7.399698 6.885475 33 H 9.083735 10.056166 10.119577 9.224184 8.159502 34 H 5.164902 6.049797 5.881157 4.765438 3.585584 35 H 6.797229 8.069100 8.395334 7.546510 6.170297 36 H 2.925418 4.245398 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335570 9.140753 8.776178 7.516140 6.523526 42 H 11.936918 12.950529 12.805817 11.622191 10.488550 43 H 11.010280 12.182476 12.310671 11.291788 10.020973 44 H 7.008307 8.169246 8.490640 7.734513 6.499919 45 H 5.359738 6.452212 6.740460 6.028829 4.845814 46 H 6.428547 7.414056 7.283385 6.127373 4.895889 47 H 6.782586 7.935659 8.076657 7.110045 5.797912 48 H 7.827486 8.928386 8.918397 7.807362 6.525337 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476037 6.264510 7.038954 7.092958 33 H 3.034791 3.512284 3.880236 3.869216 3.431273 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741190 4.020843 4.968497 5.019570 4.063753 36 H 7.287578 8.329534 9.607632 10.007328 9.163341 37 H 8.326101 9.169409 10.532889 11.146668 10.470418 38 H 10.063551 10.683268 12.069437 12.867065 12.364912 39 H 8.202693 8.286511 9.589980 10.701475 10.643129 40 H 5.939797 6.211912 7.563703 8.552718 8.362273 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983140 4.909240 4.960304 4.027793 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349253 3.698027 4.806169 5.522576 5.295065 47 H 4.008992 4.733382 5.660670 5.994465 5.439584 48 H 2.668672 3.179041 3.942079 4.286196 3.917009 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928640 4.897658 0.000000 35 H 2.794233 7.125438 4.732067 3.525414 0.000000 36 H 7.802121 8.839829 8.525038 5.301013 5.200430 37 H 9.088642 8.481691 9.249756 5.693080 6.803279 38 H 11.008776 9.237494 10.896725 7.073187 8.938338 39 H 9.476060 7.437546 9.508716 5.044919 8.090183 40 H 7.150036 6.496084 7.571642 2.796118 5.628846 41 H 3.371672 5.128918 4.093399 3.183356 4.515381 42 H 3.388311 7.799572 4.631029 6.936517 6.026701 43 H 2.134222 7.888150 3.953947 6.557564 4.531531 44 H 2.794355 5.163904 2.704167 3.625316 2.586077 45 H 4.097226 4.597396 3.802840 2.518759 3.093425 46 H 4.291472 7.307734 6.166828 2.638702 3.062679 47 H 4.444625 8.538644 6.761852 3.911811 2.516201 48 H 3.115906 7.775866 5.644765 3.736521 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872408 10.181840 7.468411 5.552266 42 H 11.069561 12.229780 13.941311 11.687612 9.578419 43 H 9.649586 11.089912 13.089003 11.590447 9.267722 44 H 5.959294 7.005662 8.971292 8.263980 6.072749 45 H 4.826621 5.466952 7.273195 6.602149 4.538022 46 H 5.805938 6.864302 8.441846 6.355393 4.010027 47 H 5.389055 6.971818 8.869965 7.526416 5.130876 48 H 6.710907 8.106943 9.920525 8.073310 5.681904 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957379 4.500021 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526545 6.486306 6.131795 4.755638 4.373535 47 H 4.898586 6.915770 6.024332 4.920833 4.846717 48 H 3.518223 5.189467 4.628746 4.444700 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9463532347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000029 -0.000000 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2427 2170. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 -0.000003727 -0.000001766 2 9 -0.000001071 -0.000001520 -0.000000409 3 9 0.000001621 0.000003764 0.000001247 4 8 0.000000535 0.000001077 0.000000347 5 7 -0.000002358 0.000000739 0.000001294 6 7 -0.000002628 0.000001725 0.000001453 7 7 -0.000003356 0.000002763 0.000002429 8 7 0.000000679 -0.000000894 -0.000000797 9 7 0.000001151 0.000001257 0.000000190 10 6 -0.000003255 0.000002776 0.000002337 11 6 -0.000003138 0.000001580 0.000001801 12 6 -0.000001704 -0.000000312 0.000000467 13 6 -0.000000039 0.000000071 -0.000000006 14 6 0.000000707 -0.000001316 -0.000000872 15 6 0.000002426 -0.000001000 -0.000001233 16 6 0.000000576 -0.000001913 -0.000001046 17 6 -0.000000052 -0.000003434 -0.000001638 18 6 0.000000428 -0.000001942 -0.000001082 19 6 0.000001030 0.000000774 -0.000000035 20 6 0.000000587 -0.000001289 -0.000000723 21 6 0.000000021 -0.000001903 -0.000000852 22 6 0.000000219 -0.000001385 -0.000000714 23 6 0.000000855 0.000000051 -0.000000242 24 6 0.000001503 0.000000750 0.000000019 25 6 0.000001327 0.000000030 -0.000000391 26 6 0.000000214 0.000000630 0.000000218 27 6 0.000000739 0.000001986 0.000000698 28 6 0.000000902 0.000002435 0.000000953 29 6 0.000000410 0.000001641 0.000000616 30 6 -0.000000334 0.000000285 0.000000246 31 6 -0.000000314 -0.000000269 0.000000102 32 1 -0.000003487 0.000003607 0.000002801 33 1 -0.000003068 0.000001121 0.000001456 34 1 0.000000645 0.000000726 0.000000160 35 1 0.000000243 -0.000002090 -0.000001066 36 1 -0.000000164 -0.000004237 -0.000001941 37 1 -0.000000653 -0.000002994 -0.000001220 38 1 -0.000000344 -0.000001855 -0.000000791 39 1 0.000002048 0.000001829 0.000000200 40 1 0.000001781 0.000000660 -0.000000288 41 1 0.000001239 0.000002633 0.000000826 42 1 0.000000507 0.000002090 0.000000800 43 1 -0.000000722 -0.000000387 0.000000028 44 1 -0.000002256 -0.000001122 0.000000154 45 1 -0.000001859 -0.000000664 0.000000228 46 1 0.000002880 -0.000000164 -0.000001017 47 1 0.000002921 -0.000001946 -0.000001846 48 1 0.000002584 -0.000000637 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004237 RMS 0.000001584 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 0.000000048 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 2.73D-12 DEPred=-2.67D-11 R=-1.02D-01 Trust test=-1.02D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-4.66384043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241662D-03 Skip linear search -- no minimum in search direction. 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 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92784 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13497 A41 2.16035 -0.00000 0.00000 0.00000 0.00000 2.16036 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08020 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05505 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12136 -0.00000 0.00000 -0.00001 -0.00001 3.12134 D3 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.21176 0.00000 0.00000 -0.00002 -0.00002 1.21175 D6 -0.90989 -0.00000 0.00000 -0.00002 -0.00002 -0.90990 D7 -3.00711 0.00000 0.00000 -0.00002 -0.00002 -3.00712 D8 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D11 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0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.868713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962889 7.941623 6.658576 2 9 0 -2.021692 10.798237 2.891793 3 9 0 2.340144 9.548752 -0.065748 4 8 0 1.107773 8.410796 4.429549 5 7 0 1.137140 11.162238 5.060791 6 7 0 2.176267 10.890385 5.875288 7 7 0 2.718781 12.534255 4.423074 8 7 0 -0.480996 7.355524 6.489422 9 7 0 3.709341 4.232382 12.048032 10 6 0 3.097602 11.737379 5.457417 11 6 0 1.480005 12.138101 4.199644 12 6 0 -0.086306 10.389858 5.134541 13 6 0 -0.045583 9.171305 4.177166 14 6 0 -1.328661 8.303239 4.362002 15 6 0 -1.298345 7.074223 3.443587 16 6 0 -1.460461 7.856822 5.794840 17 6 0 -2.194806 7.253613 8.031945 18 6 0 -0.875207 7.013561 7.768230 19 6 0 2.936704 4.705312 11.327143 20 6 0 0.108122 6.427775 8.697542 21 6 0 -0.141876 6.379965 10.075011 22 6 0 0.780135 5.813322 10.940733 23 6 0 1.975537 5.292004 10.432142 24 6 0 2.241587 5.342749 9.059780 25 6 0 1.310167 5.908465 8.201746 26 6 0 0.055292 9.666602 2.739413 27 6 0 1.169640 9.361768 1.958927 28 6 0 1.256976 9.855263 0.666158 29 6 0 0.273909 10.652393 0.102191 30 6 0 -0.842610 10.962913 0.872035 31 6 0 -0.929581 10.468190 2.162365 32 1 0 4.074055 11.786643 5.917618 33 1 0 0.802453 12.521191 3.448716 34 1 0 0.991275 7.991003 5.300416 35 1 0 -2.195764 8.921236 4.114663 36 1 0 -2.751505 7.047772 8.933975 37 1 0 -1.055143 6.803906 10.478657 38 1 0 0.585965 5.779347 12.006704 39 1 0 3.170558 4.938188 8.674162 40 1 0 1.505566 5.945749 7.136348 41 1 0 1.963363 8.748339 2.365244 42 1 0 0.385671 11.017540 -0.911554 43 1 0 -1.644742 11.582304 0.488387 44 1 0 -0.932455 11.037362 4.898137 45 1 0 -0.174711 10.048364 6.167510 46 1 0 -0.408018 6.477762 3.652707 47 1 0 -2.184047 6.456680 3.607615 48 1 0 -1.277991 7.380610 2.395323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820244 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664651 4.225887 4.798060 0.000000 5 N 5.453028 3.849061 5.507446 2.823077 0.000000 6 N 5.976593 5.150979 6.092844 3.062712 1.347996 7 N 7.640099 5.275477 5.404268 4.426997 2.188767 8 N 2.555761 5.212385 7.465879 2.807288 4.376119 9 N 9.344697 12.640882 13.299705 9.070203 10.171561 10 C 7.251213 5.802722 5.989089 4.010247 2.081227 11 C 6.587571 3.970843 5.063412 3.752895 1.345897 12 C 4.073238 2.990386 5.799838 2.416511 1.448734 13 C 4.022460 2.864280 4.882262 1.404386 2.478596 14 C 2.841780 2.977722 5.883571 2.439742 3.839578 15 C 3.722800 3.833534 5.628262 2.923688 5.025813 16 C 1.735085 4.170682 7.187052 2.960866 4.267568 17 C 1.717396 6.246238 9.560652 5.022286 5.933546 18 C 2.539891 6.278363 8.839508 4.126896 5.347082 19 C 8.189898 11.526689 12.394062 8.040672 9.175919 20 C 3.985000 7.572567 9.566487 4.811178 6.058050 21 C 4.697757 8.640223 10.910391 6.128388 7.046163 22 C 6.072624 9.873451 11.727305 7.017815 7.956888 23 C 6.756355 10.156441 11.333955 6.819897 8.000873 24 C 6.293369 9.272646 10.048653 5.668993 7.146899 25 C 4.977360 7.950267 9.091974 4.531235 6.123534 26 C 5.238779 2.370164 3.619858 2.354002 2.965825 27 C 6.417266 3.621917 2.346136 2.648046 3.586685 28 C 7.574850 4.073366 1.342718 4.033839 4.586430 29 C 7.798161 3.615651 2.348522 4.944300 5.058935 30 C 6.863515 2.344520 3.606829 4.793037 4.637329 31 C 5.543806 1.354142 4.062138 3.677472 3.626832 32 H 8.053060 6.876823 6.619311 4.733870 3.122419 33 H 6.741917 3.354777 4.852973 4.236815 2.134843 34 H 4.181202 4.770744 5.748196 0.973760 3.183619 35 H 2.831892 2.246964 6.200329 3.357537 4.126196 36 H 2.453792 7.148887 10.638365 6.086191 6.859442 37 H 4.418927 8.628407 11.412565 6.622085 7.290709 38 H 6.772908 10.727103 12.768307 8.038040 8.804829 39 H 7.120560 9.733213 9.916296 5.859252 7.478639 40 H 4.917201 7.348771 8.096193 3.682589 5.626316 41 H 6.584182 4.512206 2.586957 2.259940 3.711539 42 H 8.830684 4.506544 2.587024 5.986980 6.021175 43 H 7.284456 2.556015 4.507961 5.759128 5.368631 44 H 4.099440 2.295438 6.129113 3.358713 2.079730 45 H 3.528943 3.834575 6.740001 2.710517 2.046093 46 H 4.207791 4.674339 5.550701 2.576378 5.129769 47 H 3.481381 4.403167 6.597182 3.915382 5.940057 48 H 4.618327 3.532669 4.883504 3.300186 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464689 6.428656 0.000000 9 N 9.207719 11.315577 7.629619 0.000000 10 C 1.319421 1.359553 5.750829 10.006768 0.000000 11 C 2.202126 1.319630 5.653464 11.360789 2.087867 12 C 2.432791 3.601824 3.346440 10.005888 3.472366 13 C 3.282601 4.360230 2.972065 10.022123 4.254807 14 C 4.611711 5.855511 2.478430 10.051288 5.708332 15 C 5.705189 6.848988 3.166118 10.353234 6.717505 16 C 4.736535 6.420762 1.301190 8.886271 5.995707 17 C 6.081411 8.065511 2.308009 7.753435 7.398778 18 C 5.284363 7.388158 1.381192 6.860739 6.590715 19 C 8.279862 10.440594 6.489055 1.157718 9.161306 20 C 5.670734 7.897829 2.466489 5.386494 6.901252 21 C 6.584477 8.831932 3.731376 4.830817 7.779348 22 C 7.306468 9.560814 4.876782 3.507953 8.398324 23 C 7.221293 9.439889 5.083080 2.596146 8.218866 24 C 6.396993 8.569977 4.250936 3.509539 7.389253 25 C 5.566153 7.756523 2.869546 4.833136 6.685992 26 C 3.978680 4.260554 4.437483 11.381266 4.575075 27 C 4.322945 4.305407 5.222547 11.599600 4.647580 28 C 5.389954 4.840277 6.571122 12.929730 5.466847 29 C 6.083112 5.309315 7.227444 13.990062 6.150519 30 C 5.843922 5.269013 6.685736 13.817497 6.095146 31 C 4.859047 4.763400 5.349144 12.575027 5.355970 32 H 2.099207 2.151593 6.380459 9.735597 1.080589 33 H 3.230347 2.149850 6.130028 12.292379 3.149119 34 H 3.184509 4.939144 1.996284 8.188127 4.300766 35 H 5.108033 6.107518 3.321350 10.945042 6.144377 36 H 6.957311 8.965141 3.350487 7.704953 8.263832 37 H 6.952145 9.151474 4.067913 5.637019 8.172960 38 H 8.139167 10.377337 5.836364 3.485726 9.203239 39 H 6.652140 8.716427 4.893920 3.488760 7.522085 40 H 5.146799 7.227874 2.520399 5.649503 6.236695 41 H 4.117535 4.374754 4.992362 10.825835 4.447740 42 H 7.020230 6.016816 8.302766 15.001201 6.959636 43 H 6.640599 5.952167 7.431850 14.707581 6.870599 44 H 3.261990 3.974657 4.036326 10.907567 4.128459 45 H 2.514258 4.194641 2.729253 9.137398 3.750338 46 H 5.575808 6.859405 2.970311 9.616437 6.573425 47 H 6.619095 7.851089 3.465995 10.531864 7.694372 48 H 6.029973 6.829789 4.171029 11.311923 6.892290 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756168 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550550 1.534563 0.000000 16 C 5.433263 2.956445 2.519249 1.506547 2.483371 17 C 7.214499 4.762011 4.812070 3.914128 4.678552 18 C 6.674035 4.354086 4.270817 3.670324 4.345718 19 C 10.400460 8.933139 8.942108 8.924775 9.257313 20 C 7.397362 5.332061 5.290026 4.937470 5.477233 21 C 8.384901 6.363220 6.525751 6.143770 6.767215 22 C 9.270109 7.443605 7.596295 7.343459 7.881443 23 C 9.271387 7.635698 7.632734 7.538690 7.920512 24 C 8.389144 6.804403 6.612784 6.601536 6.860812 25 C 7.406350 5.607206 5.355504 5.238509 5.550081 26 C 3.204745 2.505950 1.524018 2.531182 3.008093 27 C 3.581224 3.566355 2.536460 3.624467 3.678046 28 C 4.212673 4.696449 3.806788 4.770069 4.688065 29 C 4.522291 5.052051 4.347541 5.121791 5.142004 30 C 4.224760 4.366846 3.843046 4.414747 4.684280 31 C 3.570045 3.090482 2.553974 3.112022 3.646440 32 H 3.131142 4.457894 5.180789 6.613878 7.562434 33 H 1.081540 2.859105 3.531507 4.813197 5.838051 34 H 4.318447 2.634995 1.931290 2.521947 3.087177 35 H 4.885358 2.765287 2.165576 1.093144 2.160361 36 H 8.138245 5.719137 5.870148 4.950113 5.679501 37 H 8.620128 6.508246 6.806803 6.303671 7.044461 38 H 10.108573 8.302734 8.556045 8.275100 8.863087 39 H 8.643959 7.270267 6.963176 7.082461 7.203656 40 H 6.853474 5.127513 4.644032 4.613848 4.771987 41 H 3.884475 3.816377 2.738216 3.875898 3.821548 42 H 5.345800 6.096885 5.430436 6.173878 6.111703 43 H 4.883276 5.043549 4.687996 5.084985 5.401480 44 H 2.742168 1.091383 2.188266 2.814223 4.237459 45 H 3.313244 1.091540 2.178847 2.763497 4.186624 46 H 5.991929 4.195691 2.767958 2.164036 1.091870 47 H 6.786333 4.711890 3.502371 2.170383 1.092123 48 H 5.787559 4.240165 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737794 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025212 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315769 5.196212 4.264613 1.438429 2.790350 24 C 5.539454 4.938566 3.764853 2.455698 2.420779 25 C 4.155197 3.758070 2.486972 3.723078 1.400146 26 C 3.861146 6.236694 5.761377 10.327926 6.781747 27 C 4.888407 7.255712 6.591166 10.609833 7.425905 28 C 6.138534 8.540386 7.941089 11.958264 8.807421 29 C 6.574915 8.973697 8.563277 12.979129 9.578879 30 C 5.853508 8.176286 7.947072 12.757354 9.094500 31 C 4.505102 6.810746 6.585069 11.495742 7.753084 32 H 6.788919 8.019810 7.120553 8.983417 7.223161 33 H 5.690467 7.598482 7.197690 11.301000 8.072297 34 H 2.504689 4.260998 3.244881 7.134556 3.842408 35 H 2.120529 4.257471 4.328007 9.804902 5.703334 36 H 3.489345 1.079789 2.209214 6.600764 2.935603 37 H 4.817785 2.736324 2.724472 4.588994 2.160331 38 H 6.862289 5.069997 4.650051 2.672326 3.405782 39 H 6.185083 5.878841 4.636389 2.673430 3.405573 40 H 3.774806 4.025588 2.684693 4.598870 2.150006 41 H 4.927424 7.185825 6.345014 9.879732 6.994636 42 H 7.640292 10.040527 9.641593 14.004917 10.652591 43 H 6.486264 8.714665 8.629120 13.629427 9.850478 44 H 3.346446 5.072576 4.942842 9.818216 6.063544 45 H 2.568051 3.920144 3.501861 8.053007 4.426027 46 H 2.756479 4.792941 4.176467 8.557203 5.071416 47 H 2.695910 4.495544 4.397033 9.427646 5.582314 48 H 3.437556 5.712108 5.400471 10.232218 6.522819 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040638 9.090369 9.055525 7.963833 6.747991 27 C 8.745401 9.665196 9.434395 8.229440 7.135673 28 C 10.127240 11.051314 10.803430 9.580455 8.506769 29 C 10.857423 11.880524 11.761683 10.597286 9.443593 30 C 10.304815 11.424984 11.467206 10.398927 9.160052 31 C 8.941142 10.082195 10.179480 9.159737 7.891874 32 H 8.018114 8.471254 8.183216 7.399654 6.885440 33 H 9.083733 10.056158 10.119560 9.224163 8.159486 34 H 5.164903 6.049797 5.881154 4.765432 3.585577 35 H 6.797225 8.069097 8.395333 7.546511 6.170298 36 H 2.925422 4.245400 5.260433 5.277679 4.281514 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335571 9.140753 8.776175 7.516134 6.523520 42 H 11.936918 12.950529 12.805814 11.622185 10.488545 43 H 11.010281 12.182475 12.310668 11.291783 10.020969 44 H 7.008308 8.169242 8.490628 7.734496 6.499905 45 H 5.359738 6.452206 6.740446 6.028809 4.845796 46 H 6.428560 7.414075 7.283412 6.127405 4.895918 47 H 6.782593 7.935673 8.076681 7.110076 5.797940 48 H 7.827494 8.928399 8.918418 7.807387 6.525359 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544909 5.476028 6.264502 7.038950 7.092957 33 H 3.034804 3.512300 3.880256 3.869237 3.431290 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741192 4.020847 4.968501 5.019573 4.063755 36 H 7.287591 8.329541 9.607639 10.007338 9.163356 37 H 8.326103 9.169412 10.532891 11.146670 10.470420 38 H 10.063551 10.683269 12.069438 12.867066 12.364912 39 H 8.202685 8.286502 9.589971 10.701467 10.643121 40 H 5.939789 6.211901 7.563693 8.552709 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909238 4.960304 4.027793 45 H 3.456949 4.471114 5.687872 6.111808 5.415214 46 H 3.349248 3.698024 4.806162 5.522565 5.295053 47 H 4.008991 4.733383 5.660669 5.994459 5.439575 48 H 2.668671 3.179045 3.942078 4.286188 3.916996 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978163 4.163942 0.000000 34 H 4.435483 4.928626 4.897658 0.000000 35 H 2.794235 7.125435 4.732068 3.525417 0.000000 36 H 7.802139 8.839886 8.525081 5.301022 5.200431 37 H 9.088644 8.481710 9.249761 5.693083 6.803272 38 H 11.008775 9.237496 10.896719 7.073188 8.938333 39 H 9.476052 7.437485 9.508688 5.044910 8.090186 40 H 7.150029 6.496035 7.571621 2.796105 5.628850 41 H 3.371672 5.128905 4.093413 3.183356 4.515385 42 H 3.388312 7.799570 4.631050 6.936517 6.026704 43 H 2.134223 7.888151 3.953962 6.557564 4.531532 44 H 2.794354 5.163904 2.704160 3.625310 2.586072 45 H 4.097227 4.597399 3.802837 2.518752 3.093420 46 H 4.291464 7.307736 6.166837 2.638724 3.062679 47 H 4.444619 8.538645 6.761858 3.911827 2.516202 48 H 3.115896 7.775865 5.644773 3.736538 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307197 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291953 4.959199 4.300407 0.000000 40 H 4.750639 4.297056 4.959206 2.480373 0.000000 41 H 8.262575 8.872411 10.181842 7.468402 5.552255 42 H 11.069570 12.229782 13.941312 11.687604 9.578411 43 H 9.649604 11.089914 13.089002 11.590440 9.267717 44 H 5.959342 7.005669 8.971290 8.263958 6.072731 45 H 4.826670 5.466960 7.273192 6.602123 4.537998 46 H 5.805914 6.864309 8.441863 6.355431 4.010062 47 H 5.389018 6.971815 8.869975 7.526454 5.130912 48 H 6.710886 8.106944 9.920536 8.073341 5.681931 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957379 4.500023 0.000000 45 H 4.551775 7.167041 6.063530 1.778651 0.000000 46 H 3.526546 6.486293 6.131782 4.755637 4.373541 47 H 4.898591 6.915763 6.024321 4.920831 4.846719 48 H 3.518233 5.189457 4.628730 4.444695 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363022 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458831261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000036 -0.000011 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2985 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000170 -0.000003615 -0.000001665 2 9 -0.000001063 -0.000001595 -0.000000312 3 9 0.000001474 0.000003822 0.000001376 4 8 0.000000707 0.000001121 0.000000383 5 7 -0.000002553 0.000000963 0.000000900 6 7 -0.000002435 0.000001747 0.000002075 7 7 -0.000003998 0.000002550 0.000002463 8 7 0.000000756 -0.000001585 -0.000000907 9 7 0.000001299 0.000001208 0.000000274 10 6 -0.000003047 0.000002774 0.000002227 11 6 -0.000002765 0.000001804 0.000001399 12 6 -0.000001757 -0.000000199 0.000000449 13 6 0.000000117 -0.000000284 0.000000240 14 6 0.000000740 -0.000001213 -0.000000762 15 6 0.000002291 -0.000000990 -0.000001268 16 6 0.000000222 -0.000001818 -0.000001118 17 6 0.000000110 -0.000003227 -0.000001492 18 6 0.000000339 -0.000001921 -0.000000902 19 6 0.000000832 0.000000828 -0.000000091 20 6 0.000000496 -0.000001229 -0.000000883 21 6 -0.000000077 -0.000001903 -0.000000770 22 6 -0.000000098 -0.000001200 -0.000000563 23 6 0.000001095 -0.000000043 -0.000000231 24 6 0.000001442 0.000000787 -0.000000345 25 6 0.000001471 -0.000000003 -0.000000420 26 6 0.000000052 0.000000700 0.000000256 27 6 0.000000914 0.000001893 0.000000632 28 6 0.000001115 0.000002454 0.000000534 29 6 0.000000280 0.000001712 0.000000754 30 6 -0.000000200 0.000000268 0.000000198 31 6 -0.000000463 -0.000000143 -0.000000196 32 1 -0.000003506 0.000003566 0.000002857 33 1 -0.000002997 0.000001020 0.000001560 34 1 0.000000554 0.000000714 0.000000058 35 1 0.000000265 -0.000002155 -0.000001118 36 1 -0.000000156 -0.000004159 -0.000001872 37 1 -0.000000636 -0.000002988 -0.000001179 38 1 -0.000000378 -0.000001832 -0.000000718 39 1 0.000002114 0.000001785 0.000000148 40 1 0.000001824 0.000000618 -0.000000262 41 1 0.000001225 0.000002614 0.000000884 42 1 0.000000532 0.000002081 0.000000845 43 1 -0.000000709 -0.000000410 0.000000077 44 1 -0.000002247 -0.000001096 0.000000241 45 1 -0.000001943 -0.000000750 0.000000282 46 1 0.000002962 -0.000000161 -0.000000978 47 1 0.000003035 -0.000001867 -0.000001856 48 1 0.000002595 -0.000000644 -0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004159 RMS 0.000001583 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 0.000000109 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -6.37D-12 DEPred=-1.87D-11 R= 3.41D-01 Trust test= 3.41D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.61255401D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26818 0.73182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.019436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962873 7.941670 6.658594 2 9 0 -2.021696 10.798223 2.891782 3 9 0 2.340156 9.548751 -0.065742 4 8 0 1.107780 8.410811 4.429560 5 7 0 1.137125 11.162257 5.060786 6 7 0 2.176249 10.890420 5.875291 7 7 0 2.718757 12.534282 4.423066 8 7 0 -0.480994 7.355516 6.489422 9 7 0 3.709327 4.232326 12.048014 10 6 0 3.097579 11.737418 5.457418 11 6 0 1.479986 12.138116 4.199632 12 6 0 -0.086315 10.389868 5.134537 13 6 0 -0.045580 9.171311 4.177169 14 6 0 -1.328653 8.303236 4.362005 15 6 0 -1.298324 7.074215 3.443597 16 6 0 -1.460455 7.856829 5.794845 17 6 0 -2.194792 7.253657 8.031962 18 6 0 -0.875201 7.013572 7.768236 19 6 0 2.936693 4.705268 11.327131 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141865 6.379974 10.075015 22 6 0 0.780142 5.813317 10.940732 23 6 0 1.975530 5.291974 10.432134 24 6 0 2.241571 5.342707 9.059770 25 6 0 1.310155 5.908437 8.201740 26 6 0 0.055296 9.666601 2.739413 27 6 0 1.169648 9.361769 1.958931 28 6 0 1.256984 9.855259 0.666160 29 6 0 0.273913 10.652380 0.102187 30 6 0 -0.842610 10.962897 0.872026 31 6 0 -0.929581 10.468179 2.162359 32 1 0 4.074029 11.786695 5.917624 33 1 0 0.802435 12.521192 3.448697 34 1 0 0.991278 7.991010 5.300423 35 1 0 -2.195759 8.921226 4.114657 36 1 0 -2.751487 7.047835 8.933999 37 1 0 -1.055121 6.803933 10.478666 38 1 0 0.585979 5.779349 12.006705 39 1 0 3.170531 4.938127 8.674147 40 1 0 1.505547 5.945713 7.136341 41 1 0 1.963374 8.748348 2.365253 42 1 0 0.385676 11.017523 -0.911560 43 1 0 -1.644744 11.582280 0.488374 44 1 0 -0.932469 11.037364 4.898128 45 1 0 -0.174721 10.048378 6.167508 46 1 0 -0.407992 6.477763 3.652724 47 1 0 -2.184021 6.456666 3.607626 48 1 0 -1.277969 7.380595 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820226 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664644 4.225886 4.798062 0.000000 5 N 5.452995 3.849058 5.507447 2.823076 0.000000 6 N 5.976560 5.150978 6.092850 3.062716 1.347996 7 N 7.640064 5.275474 5.404269 4.426997 2.188767 8 N 2.555762 5.212390 7.465879 2.807292 4.376139 9 N 9.344696 12.640895 13.299703 9.070206 10.171604 10 C 7.251179 5.802720 5.989094 4.010250 2.081227 11 C 6.587537 3.970839 5.063410 3.752893 1.345897 12 C 4.073206 2.990385 5.799840 2.416510 1.448734 13 C 4.022447 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883571 2.439743 3.839578 15 C 3.722822 3.833536 5.628261 2.923687 5.025813 16 C 1.735085 4.170679 7.187053 2.960867 4.267566 17 C 1.717396 6.246228 9.560650 5.022280 5.933525 18 C 2.539891 6.278363 8.839507 4.126894 5.347086 19 C 8.189897 11.526701 12.394061 8.040675 9.175959 20 C 3.985000 7.572571 9.566486 4.811179 6.058068 21 C 4.697757 8.640227 10.910387 6.128383 7.046172 22 C 6.072624 9.873458 11.727301 7.017813 7.956907 23 C 6.756354 10.156451 11.333954 6.819900 8.000908 24 C 6.293369 9.272657 10.048656 5.669002 7.146945 25 C 4.977359 7.950276 9.091978 4.531245 6.123574 26 C 5.238770 2.370164 3.619858 2.354003 2.965824 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574845 4.073366 1.342717 4.033840 4.586430 29 C 7.798153 3.615651 2.348522 4.944302 5.058934 30 C 6.863504 2.344520 3.606829 4.793038 4.637328 31 C 5.543794 1.354142 4.062138 3.677473 3.626831 32 H 8.053027 6.876821 6.619318 4.733874 3.122419 33 H 6.741884 3.354772 4.852965 4.236810 2.134843 34 H 4.181192 4.770744 5.748196 0.973760 3.183630 35 H 2.831891 2.246962 6.200327 3.357538 4.126197 36 H 2.453792 7.148873 10.638363 6.086183 6.859414 37 H 4.418927 8.628408 11.412558 6.622076 7.290703 38 H 6.772908 10.727110 12.768301 8.038035 8.804842 39 H 7.120560 9.733226 9.916302 5.859266 7.478697 40 H 4.917201 7.348780 8.096201 3.682607 5.626366 41 H 6.584179 4.512205 2.586957 2.259941 3.711541 42 H 8.830678 4.506544 2.587024 5.986981 6.021174 43 H 7.284444 2.556015 4.507962 5.759128 5.368628 44 H 4.099402 2.295437 6.129115 3.358713 2.079730 45 H 3.528905 3.834574 6.740003 2.710516 2.046094 46 H 4.207814 4.674339 5.550701 2.576376 5.129767 47 H 3.481416 4.403169 6.597181 3.915381 5.940056 48 H 4.618346 3.532672 4.883504 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464712 6.428675 0.000000 9 N 9.207772 11.315633 7.629617 0.000000 10 C 1.319421 1.359553 5.750851 10.006828 0.000000 11 C 2.202126 1.319630 5.653481 11.360835 2.087867 12 C 2.432790 3.601824 3.346458 10.005918 3.472366 13 C 3.282603 4.360230 2.972072 10.022131 4.254809 14 C 4.611714 5.855511 2.478428 10.051284 5.708333 15 C 5.705192 6.848987 3.166103 10.353207 6.717507 16 C 4.736535 6.420760 1.301190 8.886270 5.995707 17 C 6.081388 8.065489 2.308009 7.753435 7.398756 18 C 5.284368 7.388162 1.381191 6.860739 6.590720 19 C 8.279912 10.440646 6.489054 1.157718 9.161362 20 C 5.670756 7.897850 2.466489 5.386493 6.901275 21 C 6.584486 8.831942 3.731376 4.830817 7.779358 22 C 7.306490 9.560836 4.876782 3.507953 8.398347 23 C 7.221337 9.439932 5.083079 2.596146 8.218914 24 C 6.397053 8.570034 4.250935 3.509539 7.389317 25 C 5.566205 7.756569 2.869544 4.833136 6.686046 26 C 3.978682 4.260553 4.437487 11.381272 4.575077 27 C 4.322950 4.305408 5.222549 11.599602 4.647584 28 C 5.389959 4.840277 6.571124 12.929732 5.466851 29 C 6.083114 5.309313 7.227446 13.990066 6.150520 30 C 5.843923 5.269010 6.685739 13.817505 6.095145 31 C 4.859048 4.763397 5.349148 12.575036 5.355969 32 H 2.099207 2.151594 6.380481 9.735666 1.080589 33 H 3.230347 2.149850 6.130042 12.292420 3.149119 34 H 3.184527 4.939156 1.996286 8.188131 4.300782 35 H 5.108035 6.107517 3.321351 10.945044 6.144378 36 H 6.957280 8.965110 3.350487 7.704954 8.263800 37 H 6.952136 9.151467 4.067915 5.637019 8.172951 38 H 8.139179 10.377353 5.836364 3.485727 9.203254 39 H 6.652216 8.716499 4.893918 3.488759 7.522169 40 H 5.146865 7.227931 2.520396 5.649502 6.236762 41 H 4.117543 4.374757 4.992363 10.825834 4.447746 42 H 7.020232 6.016814 8.302768 15.001204 6.959637 43 H 6.640598 5.952164 7.431853 14.707590 6.870597 44 H 3.261989 3.974657 4.036341 10.907598 4.128459 45 H 2.514257 4.194641 2.729275 9.137432 3.750338 46 H 5.575810 6.859403 2.970293 9.616403 6.573425 47 H 6.619097 7.851089 3.465975 10.531828 7.694373 48 H 6.029977 6.829789 4.171017 11.311897 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214478 4.761992 4.812062 3.914128 4.678562 18 C 6.674038 4.354089 4.270816 3.670322 4.345712 19 C 10.400503 8.933167 8.942116 8.924771 9.257288 20 C 7.397380 5.332075 5.290030 4.937468 5.477220 21 C 8.384911 6.363228 6.525751 6.143769 6.767206 22 C 9.270129 7.443620 7.596297 7.343458 7.881429 23 C 9.271424 7.635723 7.632741 7.538687 7.920490 24 C 8.389191 6.804435 6.612795 6.601532 6.860785 25 C 7.406389 5.607235 5.355515 5.238506 5.550057 26 C 3.204742 2.505950 1.524018 2.531182 3.008093 27 C 3.581222 3.566357 2.536460 3.624467 3.678046 28 C 4.212670 4.696451 3.806789 4.770069 4.688066 29 C 4.522287 5.052051 4.347542 5.121791 5.142005 30 C 4.224755 4.366846 3.843047 4.414746 4.684282 31 C 3.570041 3.090481 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180792 6.613881 7.562437 33 H 1.081539 2.859105 3.531502 4.813193 5.838045 34 H 4.318456 2.635003 1.931290 2.521942 3.087165 35 H 4.885356 2.765288 2.165576 1.093144 2.160361 36 H 8.138216 5.719112 5.870138 4.950114 5.679516 37 H 8.620124 6.508243 6.806799 6.303672 7.044459 38 H 10.108588 8.302744 8.556045 8.275100 8.863075 39 H 8.644018 7.270307 6.963191 7.082457 7.203623 40 H 6.853522 5.127549 4.644047 4.613843 4.771956 41 H 3.884474 3.816378 2.738217 3.875898 3.821546 42 H 5.345795 6.096885 5.430437 6.173877 6.111704 43 H 4.883271 5.043548 4.687997 5.084984 5.401482 44 H 2.742170 1.091383 2.188267 2.814222 4.237459 45 H 3.313245 1.091540 2.178847 2.763498 4.186623 46 H 5.991925 4.195689 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787557 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539453 4.938566 3.764853 2.455697 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327932 6.781750 27 C 4.888407 7.255708 6.591166 10.609836 7.425905 28 C 6.138534 8.540382 7.941088 11.958266 8.807421 29 C 6.574914 8.973692 8.563276 12.979133 9.578880 30 C 5.853506 8.176279 7.947071 12.757361 9.094502 31 C 4.505101 6.810738 6.585069 11.495750 7.753087 32 H 6.788920 8.019787 7.120558 8.983480 7.223186 33 H 5.690463 7.598462 7.197692 11.301038 8.072313 34 H 2.504686 4.260990 3.244878 7.134560 3.842408 35 H 2.120529 4.257472 4.328008 9.804904 5.703335 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817786 2.736323 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185081 5.878841 4.636388 2.673430 3.405574 40 H 3.774804 4.025588 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879732 6.994636 42 H 7.640291 10.040522 9.641592 14.004921 10.652592 43 H 6.486262 8.714658 8.629119 13.629436 9.850481 44 H 3.346442 5.072555 4.942843 9.818245 6.063557 45 H 2.568049 3.920121 3.501864 8.053039 4.426044 46 H 2.756480 4.792952 4.176460 8.557171 5.071399 47 H 2.695910 4.495560 4.397025 9.427611 5.582296 48 H 3.437557 5.712118 5.400467 10.232194 6.522807 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040638 9.090371 9.055530 7.963841 6.747999 27 C 8.745398 9.665194 9.434397 8.229446 7.135679 28 C 10.127238 11.051313 10.803431 9.580460 8.506774 29 C 10.857423 11.880524 11.761686 10.597291 9.443598 30 C 10.304816 11.424988 11.467212 10.398935 9.160058 31 C 8.941144 10.082199 10.179487 9.159746 7.891882 32 H 8.018123 8.471278 8.183269 7.399727 6.885499 33 H 9.083742 10.056177 10.119592 9.224202 8.159518 34 H 5.164899 6.049795 5.881157 4.765441 3.585587 35 H 6.797228 8.069101 8.395334 7.546511 6.170298 36 H 2.925421 4.245400 5.260433 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335566 9.140749 8.776175 7.516138 6.523525 42 H 11.936918 12.950529 12.805817 11.622190 10.488549 43 H 11.010283 12.182480 12.310675 11.291791 10.020976 44 H 7.008316 8.169257 8.490653 7.734527 6.499931 45 H 5.359747 6.452223 6.740475 6.028846 4.845830 46 H 6.428547 7.414055 7.283384 6.127371 4.895887 47 H 6.782581 7.935654 8.076651 7.110038 5.797905 48 H 7.827485 8.928385 8.918397 7.807361 6.525337 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544912 5.476034 6.264508 7.038953 7.092958 33 H 3.034797 3.512293 3.880248 3.869227 3.431281 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063753 36 H 7.287583 8.329536 9.607634 10.007332 9.163347 37 H 8.326100 9.169406 10.532886 11.146667 10.470419 38 H 10.063551 10.683266 12.069435 12.867065 12.364915 39 H 8.202696 8.286511 9.589979 10.701475 10.643131 40 H 5.939800 6.211912 7.563702 8.552717 8.362274 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960305 4.027794 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349248 3.698023 4.806162 5.522566 5.295054 47 H 4.008992 4.733383 5.660669 5.994460 5.439578 48 H 2.668672 3.179044 3.942078 4.286190 3.916999 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435483 4.928642 4.897663 0.000000 35 H 2.794233 7.125437 4.732064 3.525414 0.000000 36 H 7.802129 8.839852 8.525054 5.301014 5.200431 37 H 9.088643 8.481698 9.249759 5.693075 6.803278 38 H 11.008779 9.237511 10.896734 7.073184 8.938338 39 H 9.476064 7.437580 9.508737 5.044924 8.090185 40 H 7.150039 6.496110 7.571659 2.796124 5.628847 41 H 3.371672 5.128914 4.093407 3.183356 4.515383 42 H 3.388311 7.799572 4.631041 6.936517 6.026701 43 H 2.134222 7.888150 3.953954 6.557564 4.531530 44 H 2.794355 5.163903 2.704162 3.625316 2.586072 45 H 4.097227 4.597398 3.802838 2.518760 3.093422 46 H 4.291464 7.307739 6.166831 2.638709 3.062679 47 H 4.444621 8.538647 6.761853 3.911815 2.516202 48 H 3.115899 7.775869 5.644767 3.736529 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307194 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750641 4.297057 4.959206 2.480373 0.000000 41 H 8.262572 8.872403 10.181835 7.468410 5.552266 42 H 11.069564 12.229779 13.941311 11.687611 9.578418 43 H 9.649594 11.089914 13.089007 11.590450 9.267724 44 H 5.959314 7.005668 8.971303 8.263995 6.072761 45 H 4.826641 5.466957 7.273204 6.602168 4.538039 46 H 5.805930 6.864303 8.441846 6.355391 4.010025 47 H 5.389040 6.971815 8.869960 7.526408 5.130869 48 H 6.710900 8.106942 9.920525 8.073310 5.681903 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957380 4.500023 0.000000 45 H 4.551776 7.167041 6.063529 1.778651 0.000000 46 H 3.526544 6.486295 6.131783 4.755636 4.373539 47 H 4.898589 6.915765 6.024324 4.920831 4.846718 48 H 3.518231 5.189459 4.628733 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9456305026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000031 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000133 -0.000003738 -0.000001779 2 9 -0.000001029 -0.000001519 -0.000000383 3 9 0.000001585 0.000003761 0.000001243 4 8 0.000000604 0.000001035 0.000000331 5 7 -0.000002318 0.000001115 0.000001188 6 7 -0.000002644 0.000001688 0.000001526 7 7 -0.000003474 0.000002769 0.000002235 8 7 0.000000638 -0.000001020 -0.000000583 9 7 0.000001190 0.000001338 0.000000244 10 6 -0.000003205 0.000002640 0.000002482 11 6 -0.000003255 0.000001436 0.000001864 12 6 -0.000001696 -0.000000318 0.000000395 13 6 -0.000000113 0.000000127 0.000000019 14 6 0.000000813 -0.000001247 -0.000000886 15 6 0.000002418 -0.000000991 -0.000001208 16 6 0.000000655 -0.000002013 -0.000000981 17 6 0.000000119 -0.000003454 -0.000001607 18 6 0.000000514 -0.000001930 -0.000001199 19 6 0.000001056 0.000000667 -0.000000005 20 6 0.000000539 -0.000001263 -0.000000817 21 6 -0.000000046 -0.000002011 -0.000000976 22 6 0.000000138 -0.000001336 -0.000000658 23 6 0.000000894 0.000000080 -0.000000264 24 6 0.000001477 0.000000821 -0.000000111 25 6 0.000001280 0.000000145 -0.000000355 26 6 0.000000136 0.000000541 0.000000219 27 6 0.000000811 0.000001916 0.000000662 28 6 0.000000894 0.000002459 0.000000918 29 6 0.000000440 0.000001665 0.000000615 30 6 -0.000000250 0.000000317 0.000000242 31 6 -0.000000430 -0.000000217 0.000000054 32 1 -0.000003417 0.000003596 0.000002789 33 1 -0.000003008 0.000001143 0.000001527 34 1 0.000000601 0.000000722 0.000000115 35 1 0.000000215 -0.000002098 -0.000001076 36 1 -0.000000191 -0.000004219 -0.000001927 37 1 -0.000000682 -0.000003035 -0.000001199 38 1 -0.000000358 -0.000001870 -0.000000758 39 1 0.000002095 0.000001856 0.000000199 40 1 0.000001803 0.000000658 -0.000000248 41 1 0.000001216 0.000002609 0.000000824 42 1 0.000000512 0.000002099 0.000000833 43 1 -0.000000707 -0.000000366 0.000000050 44 1 -0.000002243 -0.000001093 0.000000208 45 1 -0.000001854 -0.000000742 0.000000234 46 1 0.000002888 -0.000000156 -0.000001007 47 1 0.000002924 -0.000001937 -0.000001852 48 1 0.000002593 -0.000000631 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000107 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= 6.28D-11 DEPred=-6.02D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.04821182D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53503 0.46497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 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-0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 -0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.692439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962883 7.941649 6.658584 2 9 0 -2.021693 10.798235 2.891793 3 9 0 2.340145 9.548755 -0.065748 4 8 0 1.107773 8.410795 4.429549 5 7 0 1.137137 11.162237 5.060790 6 7 0 2.176260 10.890390 5.875293 7 7 0 2.718781 12.534248 4.423067 8 7 0 -0.481000 7.355515 6.489420 9 7 0 3.709343 4.232380 12.048027 10 6 0 3.097597 11.737380 5.457419 11 6 0 1.480006 12.138094 4.199637 12 6 0 -0.086309 10.389856 5.134540 13 6 0 -0.045584 9.171303 4.177166 14 6 0 -1.328661 8.303235 4.362002 15 6 0 -1.298340 7.074217 3.443589 16 6 0 -1.460462 7.856822 5.794840 17 6 0 -2.194802 7.253637 8.031953 18 6 0 -0.875207 7.013565 7.768231 19 6 0 2.936705 4.705310 11.327139 20 6 0 0.108121 6.427775 8.697541 21 6 0 -0.141881 6.379953 10.075010 22 6 0 0.780130 5.813309 10.940730 23 6 0 1.975537 5.292001 10.432139 24 6 0 2.241590 5.342757 9.059778 25 6 0 1.310169 5.908474 8.201745 26 6 0 0.055290 9.666600 2.739412 27 6 0 1.169639 9.361766 1.958926 28 6 0 1.256976 9.855265 0.666159 29 6 0 0.273910 10.652397 0.102193 30 6 0 -0.842609 10.962916 0.872036 31 6 0 -0.929582 10.468189 2.162365 32 1 0 4.074049 11.786647 5.917622 33 1 0 0.802457 12.521178 3.448703 34 1 0 0.991272 7.990997 5.300414 35 1 0 -2.195764 8.921229 4.114659 36 1 0 -2.751498 7.047810 8.933988 37 1 0 -1.055152 6.803885 10.478656 38 1 0 0.585957 5.779325 12.006701 39 1 0 3.170564 4.938204 8.674160 40 1 0 1.505572 5.945766 7.136349 41 1 0 1.963362 8.748336 2.365242 42 1 0 0.385674 11.017548 -0.911551 43 1 0 -1.644740 11.582308 0.488390 44 1 0 -0.932459 11.037359 4.898137 45 1 0 -0.174713 10.048362 6.167509 46 1 0 -0.408012 6.477758 3.652713 47 1 0 -2.184042 6.456673 3.607616 48 1 0 -1.277983 7.380601 2.395324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820233 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664648 4.225886 4.798061 0.000000 5 N 5.453009 3.849058 5.507444 2.823076 0.000000 6 N 5.976572 5.150978 6.092849 3.062716 1.347996 7 N 7.640079 5.275474 5.404257 4.426991 2.188767 8 N 2.555761 5.212386 7.465881 2.807290 4.376126 9 N 9.344697 12.640880 13.299702 9.070200 10.171561 10 C 7.251193 5.802720 5.989089 4.010247 2.081228 11 C 6.587552 3.970840 5.063401 3.752888 1.345897 12 C 4.073219 2.990384 5.799838 2.416510 1.448734 13 C 4.022452 2.864279 4.882263 1.404387 2.478596 14 C 2.841781 2.977723 5.883572 2.439742 3.839578 15 C 3.722813 3.833540 5.628264 2.923686 5.025813 16 C 1.735085 4.170680 7.187054 2.960867 4.267566 17 C 1.717396 6.246229 9.560652 5.022283 5.933530 18 C 2.539891 6.278360 8.839509 4.126895 5.347079 19 C 8.189898 11.526687 12.394060 8.040669 9.175919 20 C 3.985000 7.572565 9.566488 4.811178 6.058050 21 C 4.697756 8.640226 10.910395 6.128391 7.046171 22 C 6.072623 9.873453 11.727308 7.017817 7.956895 23 C 6.756355 10.156440 11.333954 6.819895 8.000873 24 C 6.293371 9.272640 10.048649 5.668987 7.146893 25 C 4.977361 7.950261 9.091971 4.531229 6.123526 26 C 5.238773 2.370164 3.619858 2.354003 2.965825 27 C 6.417263 3.621917 2.346136 2.648047 3.586685 28 C 7.574847 4.073366 1.342718 4.033840 4.586428 29 C 7.798157 3.615651 2.348522 4.944301 5.058930 30 C 6.863509 2.344520 3.606829 4.793037 4.637324 31 C 5.543799 1.354142 4.062138 3.677473 3.626830 32 H 8.053040 6.876821 6.619313 4.733870 3.122419 33 H 6.741900 3.354773 4.852953 4.236806 2.134843 34 H 4.181197 4.770744 5.748196 0.973760 3.183623 35 H 2.831891 2.246965 6.200327 3.357537 4.126198 36 H 2.453791 7.148875 10.638365 6.086187 6.859421 37 H 4.418925 8.628414 11.412572 6.622092 7.290723 38 H 6.772906 10.727107 12.768312 8.038044 8.804841 39 H 7.120562 9.733204 9.916288 5.859242 7.478627 40 H 4.917205 7.348762 8.096186 3.682577 5.626301 41 H 6.584180 4.512206 2.586957 2.259940 3.711542 42 H 8.830682 4.506544 2.587024 5.986980 6.021170 43 H 7.284449 2.556015 4.507961 5.759128 5.368625 44 H 4.099417 2.295436 6.129114 3.358713 2.079730 45 H 3.528922 3.834574 6.740001 2.710516 2.046093 46 H 4.207803 4.674344 5.550707 2.576376 5.129767 47 H 3.481402 4.403171 6.597183 3.915381 5.940057 48 H 4.618339 3.532678 4.883505 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464697 6.428660 0.000000 9 N 9.207718 11.315574 7.629617 0.000000 10 C 1.319421 1.359553 5.750836 10.006766 0.000000 11 C 2.202126 1.319630 5.653468 11.360787 2.087867 12 C 2.432790 3.601824 3.346446 10.005887 3.472366 13 C 3.282604 4.360227 2.972068 10.022120 4.254807 14 C 4.611713 5.855509 2.478429 10.051285 5.708332 15 C 5.705191 6.848983 3.166111 10.353225 6.717504 16 C 4.736534 6.420758 1.301190 8.886270 5.995705 17 C 6.081393 8.065494 2.308009 7.753436 7.398761 18 C 5.284359 7.388154 1.381191 6.860739 6.590710 19 C 8.279862 10.440592 6.489054 1.157718 9.161305 20 C 5.670734 7.897828 2.466489 5.386494 6.901251 21 C 6.584484 8.831940 3.731378 4.830817 7.779356 22 C 7.306475 9.560821 4.876783 3.507953 8.398331 23 C 7.221294 9.439888 5.083079 2.596146 8.218866 24 C 6.396987 8.569967 4.250933 3.509539 7.389245 25 C 5.566146 7.756511 2.869542 4.833137 6.685983 26 C 3.978684 4.260549 4.437485 11.381263 4.575076 27 C 4.322951 4.305401 5.222549 11.599597 4.647582 28 C 5.389958 4.840267 6.571124 12.929727 5.466847 29 C 6.083112 5.309304 7.227446 13.990059 6.150515 30 C 5.843921 5.269004 6.685738 13.817494 6.095142 31 C 4.859048 4.763394 5.349146 12.575024 5.355968 32 H 2.099207 2.151593 6.380466 9.735595 1.080589 33 H 3.230348 2.149849 6.130032 12.292377 3.149119 34 H 3.184519 4.939144 1.996285 8.188125 4.300771 35 H 5.108035 6.107517 3.321350 10.945042 6.144378 36 H 6.957287 8.965119 3.350487 7.704957 8.263807 37 H 6.952158 9.151490 4.067918 5.637018 8.172975 38 H 8.139177 10.377351 5.836366 3.485726 9.203252 39 H 6.652129 8.716409 4.893915 3.488760 7.522070 40 H 5.146784 7.227853 2.520392 5.649503 6.236677 41 H 4.117545 4.374749 4.992363 10.825832 4.447744 42 H 7.020229 6.016803 8.302769 15.001197 6.959631 43 H 6.640596 5.952158 7.431852 14.707578 6.870593 44 H 3.261989 3.974660 4.036331 10.907566 4.128460 45 H 2.514255 4.194641 2.729260 9.137397 3.750337 46 H 5.575809 6.859399 2.970301 9.616425 6.573422 47 H 6.619096 7.851085 3.465987 10.531857 7.694371 48 H 6.029975 6.829783 4.171023 11.311913 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214484 4.761997 4.812064 3.914128 4.678559 18 C 6.674031 4.354083 4.270815 3.670323 4.345716 19 C 10.400459 8.933139 8.942107 8.924772 9.257305 20 C 7.397361 5.332060 5.290025 4.937469 5.477229 21 C 8.384909 6.363226 6.525754 6.143771 6.767210 22 C 9.270117 7.443611 7.596297 7.343459 7.881437 23 C 9.271387 7.635698 7.632732 7.538688 7.920504 24 C 8.389135 6.804397 6.612778 6.601532 6.860804 25 C 7.406340 5.607199 5.355498 5.238505 5.550075 26 C 3.204739 2.505950 1.524018 2.531182 3.008094 27 C 3.581216 3.566356 2.536460 3.624467 3.678046 28 C 4.212662 4.696449 3.806788 4.770070 4.688069 29 C 4.522279 5.052049 4.347541 5.121793 5.142010 30 C 4.224750 4.366844 3.843046 4.414749 4.684288 31 C 3.570038 3.090480 2.553974 3.112023 3.646445 32 H 3.131142 4.457894 5.180790 6.613878 7.562433 33 H 1.081539 2.859106 3.531500 4.813193 5.838044 34 H 4.318446 2.634998 1.931290 2.521944 3.087169 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138224 5.719118 5.870141 4.950113 5.679511 37 H 8.620144 6.508258 6.806811 6.303675 7.044458 38 H 10.108586 8.302742 8.556049 8.275102 8.863081 39 H 8.643944 7.270258 6.963167 7.082455 7.203647 40 H 6.853455 5.127500 4.644022 4.613842 4.771981 41 H 3.884468 3.816378 2.738217 3.875897 3.821545 42 H 5.345786 6.096882 5.430436 6.173880 6.111710 43 H 4.883266 5.043546 4.687996 5.084987 5.401489 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991923 4.195690 2.767958 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774321 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236689 5.761375 10.327924 6.781746 27 C 4.888407 7.255709 6.591166 10.609831 7.425904 28 C 6.138535 8.540384 7.941089 11.958262 8.807421 29 C 6.574916 8.973694 8.563277 12.979127 9.578879 30 C 5.853508 8.176281 7.947071 12.757352 9.094499 31 C 4.505102 6.810740 6.585068 11.495740 7.753083 32 H 6.788918 8.019792 7.120548 8.983416 7.223160 33 H 5.690464 7.598469 7.197687 11.300999 8.072297 34 H 2.504687 4.260994 3.244879 7.134554 3.842407 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817788 2.736318 2.724472 4.588993 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673430 3.405573 40 H 3.774803 4.025593 2.684694 4.598869 2.150006 41 H 4.927424 7.185823 6.345014 9.879730 6.994636 42 H 7.640294 10.040525 9.641593 14.004915 10.652591 43 H 6.486264 8.714660 8.629119 13.629425 9.850477 44 H 3.346442 5.072560 4.942837 9.818215 6.063542 45 H 2.568049 3.920127 3.501856 8.053006 4.426026 46 H 2.756479 4.792947 4.176464 8.557191 5.071408 47 H 2.695911 4.495556 4.397033 9.427638 5.582310 48 H 3.437557 5.712115 5.400470 10.232209 6.522814 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090372 9.055523 7.963828 6.747986 27 C 8.745404 9.665198 9.434394 8.229435 7.135668 28 C 10.127244 11.051317 10.803428 9.580450 8.506765 29 C 10.857427 11.880526 11.761681 10.597281 9.443589 30 C 10.304818 11.424987 11.467204 10.398922 9.160047 31 C 8.941145 10.082197 10.179479 9.159732 7.891869 32 H 8.018121 8.471261 8.183216 7.399646 6.885431 33 H 9.083742 10.056166 10.119560 9.224153 8.159475 34 H 5.164907 6.049799 5.881152 4.765426 3.585571 35 H 6.797228 8.069100 8.395332 7.546508 6.170295 36 H 2.925417 4.245398 5.260436 5.277686 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335574 9.140756 8.776173 7.516129 6.523515 42 H 11.936922 12.950531 12.805812 11.622180 10.488541 43 H 11.010284 12.182477 12.310666 11.291778 10.020964 44 H 7.008313 8.169246 8.490627 7.734490 6.499898 45 H 5.359744 6.452211 6.740445 6.028802 4.845788 46 H 6.428552 7.414065 7.283401 6.127395 4.895909 47 H 6.782588 7.935666 8.076674 7.110070 5.797936 48 H 7.827490 8.928392 8.918409 7.807378 6.525352 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544911 5.476031 6.264504 7.038948 7.092954 33 H 3.034793 3.512285 3.880236 3.869216 3.431273 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019573 4.063756 36 H 7.287585 8.329538 9.607636 10.007334 9.163349 37 H 8.326111 9.169419 10.532899 11.146678 10.470428 38 H 10.063556 10.683274 12.069442 12.867070 12.364917 39 H 8.202676 8.286493 9.589963 10.701459 10.643113 40 H 5.939779 6.211892 7.563685 8.552702 8.362258 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960302 4.027791 45 H 3.456949 4.471115 5.687871 6.111806 5.415212 46 H 3.349251 3.698027 4.806168 5.522574 5.295062 47 H 4.008992 4.733383 5.660671 5.994465 5.439582 48 H 2.668671 3.179042 3.942080 4.286196 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928632 4.897655 0.000000 35 H 2.794235 7.125437 4.732067 3.525415 0.000000 36 H 7.802131 8.839860 8.525064 5.301018 5.200430 37 H 9.088651 8.481724 9.249778 5.693090 6.803279 38 H 11.008780 9.237509 10.896733 7.073192 8.938337 39 H 9.476044 7.437469 9.508672 5.044901 8.090181 40 H 7.150020 6.496018 7.571601 2.796092 5.628844 41 H 3.371672 5.128912 4.093400 3.183356 4.515383 42 H 3.388312 7.799566 4.631028 6.936517 6.026704 43 H 2.134222 7.888147 3.953947 6.557564 4.531533 44 H 2.794353 5.163904 2.704166 3.625312 2.586074 45 H 4.097226 4.597397 3.802840 2.518754 3.093424 46 H 4.291470 7.307735 6.166830 2.638714 3.062679 47 H 4.444623 8.538644 6.761852 3.911820 2.516201 48 H 3.115903 7.775865 5.644765 3.736529 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872418 10.181846 7.468393 5.552245 42 H 11.069566 12.229789 13.941317 11.687595 9.578404 43 H 9.649596 11.089921 13.089007 11.590432 9.267709 44 H 5.959320 7.005680 8.971298 8.263949 6.072718 45 H 4.826649 5.466972 7.273201 6.602113 4.537984 46 H 5.805924 6.864302 8.441853 6.355420 4.010054 47 H 5.389035 6.971811 8.869967 7.526449 5.130910 48 H 6.710896 8.106942 9.920530 8.073330 5.681922 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957377 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526546 6.486304 6.131792 4.755637 4.373538 47 H 4.898588 6.915770 6.024330 4.920832 4.846719 48 H 3.518227 5.189466 4.628742 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9465245301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000003723 -0.000001722 2 9 -0.000001123 -0.000001576 -0.000000359 3 9 0.000001521 0.000003794 0.000001352 4 8 0.000000570 0.000001241 0.000000288 5 7 -0.000002554 0.000000665 0.000001274 6 7 -0.000002531 0.000001768 0.000001673 7 7 -0.000003706 0.000002769 0.000002653 8 7 0.000000831 -0.000001295 -0.000000887 9 7 0.000001258 0.000001148 0.000000265 10 6 -0.000003127 0.000002765 0.000002178 11 6 -0.000002760 0.000001681 0.000001402 12 6 -0.000001691 -0.000000078 0.000000480 13 6 0.000000189 -0.000000308 0.000000073 14 6 0.000000604 -0.000001333 -0.000000828 15 6 0.000002345 -0.000000991 -0.000001309 16 6 0.000000257 -0.000001704 -0.000001131 17 6 -0.000000018 -0.000003276 -0.000001557 18 6 0.000000300 -0.000001925 -0.000000956 19 6 0.000000871 0.000000893 -0.000000120 20 6 0.000000531 -0.000001247 -0.000000724 21 6 -0.000000055 -0.000001844 -0.000000706 22 6 0.000000093 -0.000001264 -0.000000592 23 6 0.000000963 -0.000000019 -0.000000222 24 6 0.000001520 0.000000664 -0.000000172 25 6 0.000001480 -0.000000030 -0.000000457 26 6 0.000000146 0.000000719 0.000000242 27 6 0.000000764 0.000002029 0.000000678 28 6 0.000001121 0.000002433 0.000000668 29 6 0.000000276 0.000001628 0.000000756 30 6 -0.000000317 0.000000286 0.000000187 31 6 -0.000000259 -0.000000220 -0.000000044 32 1 -0.000003534 0.000003585 0.000002855 33 1 -0.000003120 0.000001062 0.000001488 34 1 0.000000596 0.000000683 0.000000164 35 1 0.000000290 -0.000002140 -0.000001076 36 1 -0.000000140 -0.000004207 -0.000001913 37 1 -0.000000603 -0.000002945 -0.000001223 38 1 -0.000000350 -0.000001796 -0.000000761 39 1 0.000002045 0.000001756 0.000000158 40 1 0.000001771 0.000000599 -0.000000299 41 1 0.000001245 0.000002620 0.000000866 42 1 0.000000521 0.000002079 0.000000786 43 1 -0.000000723 -0.000000415 0.000000043 44 1 -0.000002235 -0.000001116 0.000000226 45 1 -0.000001931 -0.000000725 0.000000250 46 1 0.000002940 -0.000000182 -0.000000985 47 1 0.000003002 -0.000001888 -0.000001844 48 1 0.000002577 -0.000000622 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000113 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= -7.69D-11 DEPred=-4.69D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.74970781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49758 0.50242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 -0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 -0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90593 0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 -0.00000 0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 -0.00000 0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 0.00000 -0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -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 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.197112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962880 7.941649 6.658585 2 9 0 -2.021694 10.798229 2.891789 3 9 0 2.340150 9.548753 -0.065746 4 8 0 1.107778 8.410804 4.429555 5 7 0 1.137131 11.162247 5.060789 6 7 0 2.176257 10.890404 5.875290 7 7 0 2.718766 12.534270 4.423070 8 7 0 -0.480996 7.355516 6.489421 9 7 0 3.709334 4.232355 12.048023 10 6 0 3.097588 11.737400 5.457418 11 6 0 1.479993 12.138109 4.199639 12 6 0 -0.086312 10.389862 5.134539 13 6 0 -0.045581 9.171307 4.177168 14 6 0 -1.328656 8.303235 4.362002 15 6 0 -1.298330 7.074217 3.443591 16 6 0 -1.460458 7.856823 5.794841 17 6 0 -2.194798 7.253638 8.031954 18 6 0 -0.875204 7.013566 7.768232 19 6 0 2.936698 4.705290 11.327137 20 6 0 0.108122 6.427773 8.697542 21 6 0 -0.141867 6.379976 10.075013 22 6 0 0.780141 5.813326 10.940733 23 6 0 1.975533 5.291989 10.432137 24 6 0 2.241575 5.342720 9.059773 25 6 0 1.310157 5.908443 8.201742 26 6 0 0.055294 9.666602 2.739413 27 6 0 1.169644 9.361769 1.958929 28 6 0 1.256980 9.855263 0.666159 29 6 0 0.273911 10.652389 0.102190 30 6 0 -0.842610 10.962907 0.872032 31 6 0 -0.929581 10.468185 2.162363 32 1 0 4.074040 11.786671 5.917622 33 1 0 0.802441 12.521192 3.448707 34 1 0 0.991276 7.991004 5.300419 35 1 0 -2.195761 8.921228 4.114658 36 1 0 -2.751495 7.047809 8.933989 37 1 0 -1.055127 6.803931 10.478662 38 1 0 0.585977 5.779360 12.006706 39 1 0 3.170538 4.938144 8.674153 40 1 0 1.505550 5.945717 7.136343 41 1 0 1.963368 8.748343 2.365247 42 1 0 0.385673 11.017535 -0.911555 43 1 0 -1.644743 11.582295 0.488383 44 1 0 -0.932464 11.037361 4.898134 45 1 0 -0.174717 10.048369 6.167509 46 1 0 -0.408000 6.477762 3.652715 47 1 0 -2.184029 6.456670 3.607618 48 1 0 -1.277975 7.380600 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820232 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664647 4.225886 4.798062 0.000000 5 N 5.453008 3.849057 5.507447 2.823077 0.000000 6 N 5.976573 5.150977 6.092848 3.062714 1.347996 7 N 7.640078 5.275473 5.404270 4.426997 2.188767 8 N 2.555762 5.212387 7.465880 2.807291 4.376131 9 N 9.344696 12.640886 13.299705 9.070203 10.171582 10 C 7.251193 5.802718 5.989092 4.010249 2.081227 11 C 6.587550 3.970839 5.063412 3.752894 1.345897 12 C 4.073218 2.990384 5.799840 2.416511 1.448734 13 C 4.022452 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883571 2.439742 3.839578 15 C 3.722815 3.833537 5.628260 2.923687 5.025813 16 C 1.735085 4.170679 7.187053 2.960867 4.267567 17 C 1.717396 6.246230 9.560651 5.022282 5.933532 18 C 2.539891 6.278361 8.839507 4.126895 5.347084 19 C 8.189897 11.526693 12.394062 8.040673 9.175939 20 C 3.985000 7.572567 9.566487 4.811179 6.058059 21 C 4.697757 8.640221 10.910388 6.128383 7.046163 22 C 6.072623 9.873451 11.727302 7.017812 7.956893 23 C 6.756354 10.156444 11.333955 6.819898 8.000890 24 C 6.293369 9.272652 10.048658 5.669000 7.146927 25 C 4.977359 7.950273 9.091980 4.531243 6.123560 26 C 5.238773 2.370164 3.619858 2.354003 2.965824 27 C 6.417263 3.621917 2.346136 2.648047 3.586686 28 C 7.574846 4.073366 1.342717 4.033840 4.586430 29 C 7.798156 3.615651 2.348522 4.944302 5.058933 30 C 6.863508 2.344520 3.606829 4.793038 4.637327 31 C 5.543798 1.354142 4.062138 3.677473 3.626830 32 H 8.053041 6.876820 6.619315 4.733872 3.122419 33 H 6.741896 3.354772 4.852970 4.236813 2.134843 34 H 4.181196 4.770744 5.748197 0.973760 3.183627 35 H 2.831892 2.246963 6.200326 3.357537 4.126197 36 H 2.453792 7.148877 10.638364 6.086186 6.859423 37 H 4.418927 8.628401 11.412558 6.622076 7.290697 38 H 6.772908 10.727101 12.768302 8.038034 8.804829 39 H 7.120560 9.733221 9.916304 5.859262 7.478676 40 H 4.917201 7.348779 8.096203 3.682605 5.626353 41 H 6.584180 4.512205 2.586957 2.259941 3.711542 42 H 8.830680 4.506544 2.587024 5.986981 6.021173 43 H 7.284447 2.556015 4.507962 5.759128 5.368627 44 H 4.099415 2.295436 6.129115 3.358713 2.079730 45 H 3.528920 3.834574 6.740003 2.710517 2.046094 46 H 4.207806 4.674340 5.550700 2.576376 5.129767 47 H 3.481404 4.403170 6.597180 3.915381 5.940057 48 H 4.618340 3.532673 4.883502 3.300185 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464704 6.428668 0.000000 9 N 9.207745 11.315605 7.629617 0.000000 10 C 1.319421 1.359553 5.750844 10.006798 0.000000 11 C 2.202126 1.319630 5.653475 11.360812 2.087867 12 C 2.432790 3.601824 3.346451 10.005902 3.472366 13 C 3.282602 4.360230 2.972069 10.022125 4.254808 14 C 4.611713 5.855511 2.478429 10.051285 5.708333 15 C 5.705190 6.848987 3.166109 10.353219 6.717505 16 C 4.736536 6.420761 1.301190 8.886270 5.995708 17 C 6.081397 8.065496 2.308009 7.753434 7.398764 18 C 5.284365 7.388160 1.381191 6.860738 6.590717 19 C 8.279887 10.440620 6.489054 1.157718 9.161335 20 C 5.670746 7.897840 2.466489 5.386493 6.901265 21 C 6.584477 8.831932 3.731375 4.830817 7.779348 22 C 7.306474 9.560820 4.876781 3.507953 8.398331 23 C 7.221316 9.439911 5.083079 2.596146 8.218891 24 C 6.397030 8.570013 4.250936 3.509539 7.389293 25 C 5.566187 7.756553 2.869546 4.833136 6.686027 26 C 3.978681 4.260552 4.437486 11.381268 4.575075 27 C 4.322948 4.305408 5.222549 11.599601 4.647582 28 C 5.389957 4.840277 6.571124 12.929731 5.466849 29 C 6.083112 5.309312 7.227445 13.990064 6.150518 30 C 5.843921 5.269009 6.685738 13.817500 6.095143 31 C 4.859046 4.763396 5.349146 12.575030 5.355968 32 H 2.099207 2.151594 6.380474 9.735632 1.080589 33 H 3.230347 2.149850 6.130037 12.292399 3.149119 34 H 3.184521 4.939152 1.996285 8.188128 4.300777 35 H 5.108035 6.107517 3.321351 10.945043 6.144378 36 H 6.957291 8.965121 3.350487 7.704953 8.263811 37 H 6.952131 9.151461 4.067913 5.637019 8.172946 38 H 8.139165 10.377337 5.836363 3.485726 9.203238 39 H 6.652189 8.716474 4.893919 3.488759 7.522139 40 H 5.146846 7.227916 2.520398 5.649502 6.236743 41 H 4.117541 4.374758 4.992363 10.825834 4.447745 42 H 7.020230 6.016813 8.302767 15.001202 6.959635 43 H 6.640596 5.952162 7.431851 14.707584 6.870595 44 H 3.261990 3.974657 4.036335 10.907580 4.128459 45 H 2.514258 4.194641 2.729266 9.137413 3.750338 46 H 5.575808 6.859403 2.970299 9.616417 6.573424 47 H 6.619096 7.851088 3.465982 10.531844 7.694372 48 H 6.029974 6.829788 4.171021 11.311908 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336135 1.550192 0.000000 14 C 4.756167 2.548381 1.560126 0.000000 15 C 5.825263 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956444 2.519248 1.506547 2.483372 17 C 7.214485 4.761998 4.812065 3.914128 4.678560 18 C 6.674036 4.354086 4.270816 3.670323 4.345715 19 C 10.400481 8.933152 8.942111 8.924772 9.257299 20 C 7.397371 5.332067 5.290027 4.937469 5.477226 21 C 8.384901 6.363219 6.525748 6.143768 6.767211 22 C 9.270115 7.443608 7.596293 7.343458 7.881436 23 C 9.271406 7.635709 7.632736 7.538688 7.920499 24 C 8.389173 6.804422 6.612790 6.601534 6.860796 25 C 7.406376 5.607225 5.355511 5.238508 5.550066 26 C 3.204743 2.505950 1.524018 2.531182 3.008093 27 C 3.581224 3.566357 2.536460 3.624467 3.678044 28 C 4.212671 4.696451 3.806789 4.770069 4.688065 29 C 4.522288 5.052051 4.347542 5.121791 5.142004 30 C 4.224755 4.366845 3.843047 4.414746 4.684282 31 C 3.570041 3.090481 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180790 6.613880 7.562434 33 H 1.081539 2.859104 3.531504 4.813194 5.838047 34 H 4.318453 2.635001 1.931290 2.521944 3.087168 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138225 5.719120 5.870141 4.950114 5.679512 37 H 8.620117 6.508237 6.806797 6.303670 7.044461 38 H 10.108573 8.302733 8.556041 8.275099 8.863081 39 H 8.643998 7.270293 6.963186 7.082459 7.203636 40 H 6.853510 5.127539 4.644045 4.613847 4.771967 41 H 3.884476 3.816379 2.738217 3.875897 3.821544 42 H 5.345796 6.096885 5.430437 6.173877 6.111704 43 H 4.883270 5.043548 4.687997 5.084984 5.401483 44 H 2.742169 1.091383 2.188267 2.814223 4.237459 45 H 3.313245 1.091540 2.178847 2.763498 4.186624 46 H 5.991926 4.195690 2.767957 2.164035 1.091870 47 H 6.786332 4.711890 3.502371 2.170383 1.092123 48 H 5.787558 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715891 3.025211 2.502091 3.721552 1.400788 22 C 5.972969 4.402926 3.774321 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539453 4.938566 3.764853 2.455697 2.420779 25 C 4.155197 3.758070 2.486972 3.723078 1.400146 26 C 3.861145 6.236690 5.761376 10.327928 6.781748 27 C 4.888407 7.255709 6.591166 10.609835 7.425905 28 C 6.138535 8.540384 7.941089 11.958265 8.807421 29 C 6.574914 8.973694 8.563276 12.979131 9.578880 30 C 5.853507 8.176281 7.947071 12.757357 9.094501 31 C 4.505101 6.810740 6.585068 11.495745 7.753085 32 H 6.788921 8.019796 7.120556 8.983449 7.223175 33 H 5.690465 7.598468 7.197690 11.301019 8.072305 34 H 2.504687 4.260993 3.244879 7.134558 3.842408 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600764 2.935603 37 H 4.817785 2.736324 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185082 5.878841 4.636388 2.673430 3.405574 40 H 3.774805 4.025588 2.684693 4.598869 2.150006 41 H 4.927424 7.185823 6.345013 9.879732 6.994637 42 H 7.640292 10.040524 9.641592 14.004919 10.652592 43 H 6.486262 8.714659 8.629118 13.629430 9.850478 44 H 3.346443 5.072561 4.942841 9.818229 6.063549 45 H 2.568050 3.920128 3.501861 8.053021 4.426035 46 H 2.756480 4.792949 4.176463 8.557184 5.071406 47 H 2.695910 4.495556 4.397029 9.427626 5.582304 48 H 3.437557 5.712115 5.400469 10.232204 6.522812 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090368 9.055527 7.963839 6.747998 27 C 8.745398 9.665193 9.434396 8.229446 7.135679 28 C 10.127237 11.051312 10.803431 9.580461 8.506775 29 C 10.857421 11.880522 11.761684 10.597291 9.443599 30 C 10.304813 11.424983 11.467208 10.398933 9.160057 31 C 8.941140 10.082194 10.179483 9.159743 7.891880 32 H 8.018113 8.471262 8.183245 7.399699 6.885479 33 H 9.083732 10.056163 10.119576 9.224187 8.159507 34 H 5.164899 6.049794 5.881155 4.765438 3.585585 35 H 6.797226 8.069098 8.395333 7.546511 6.170299 36 H 2.925422 4.245400 5.260432 5.277679 4.281513 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140750 8.776175 7.516139 6.523525 42 H 11.936916 12.950527 12.805815 11.622190 10.488550 43 H 11.010279 12.182474 12.310670 11.291788 10.020974 44 H 7.008307 8.169245 8.490639 7.734514 6.499921 45 H 5.359737 6.452210 6.740459 6.028830 4.845817 46 H 6.428554 7.414065 7.283396 6.127385 4.895899 47 H 6.782588 7.935664 8.076664 7.110053 5.797918 48 H 7.827490 8.928392 8.918406 7.807372 6.525346 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544910 5.476031 6.264505 7.038950 7.092955 33 H 3.034800 3.512297 3.880252 3.869230 3.431283 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063753 36 H 7.287586 8.329538 9.607636 10.007334 9.163350 37 H 8.326097 9.169405 10.532885 11.146664 10.470414 38 H 10.063547 10.683265 12.069433 12.867062 12.364909 39 H 8.202694 8.286511 9.589980 10.701475 10.643130 40 H 5.939799 6.211912 7.563703 8.552718 8.362274 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983139 4.909239 4.960304 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349248 3.698022 4.806161 5.522566 5.295055 47 H 4.008991 4.733381 5.660668 5.994460 5.439578 48 H 2.668671 3.179042 3.942077 4.286189 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978157 4.163942 0.000000 34 H 4.435483 4.928637 4.897662 0.000000 35 H 2.794234 7.125437 4.732066 3.525415 0.000000 36 H 7.802131 8.839865 8.525062 5.301017 5.200432 37 H 9.088638 8.481694 9.249751 5.693076 6.803274 38 H 11.008773 9.237495 10.896719 7.073183 8.938335 39 H 9.476061 7.437547 9.508721 5.044920 8.090186 40 H 7.150039 6.496089 7.571650 2.796121 5.628849 41 H 3.371672 5.128912 4.093412 3.183356 4.515382 42 H 3.388311 7.799569 4.631044 6.936517 6.026701 43 H 2.134222 7.888148 3.953954 6.557564 4.531530 44 H 2.794354 5.163904 2.704161 3.625314 2.586073 45 H 4.097226 4.597399 3.802838 2.518757 3.093423 46 H 4.291465 7.307736 6.166833 2.638712 3.062679 47 H 4.444621 8.538645 6.761855 3.911818 2.516202 48 H 3.115899 7.775866 5.644770 3.736530 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307197 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291953 4.959199 4.300408 0.000000 40 H 4.750639 4.297057 4.959206 2.480373 0.000000 41 H 8.262573 8.872404 10.181836 7.468411 5.552266 42 H 11.069566 12.229776 13.941308 11.687612 9.578420 43 H 9.649597 11.089909 13.089000 11.590448 9.267724 44 H 5.959322 7.005660 8.971289 8.263981 6.072753 45 H 4.826650 5.466949 7.273191 6.602151 4.538027 46 H 5.805926 6.864307 8.441855 6.355406 4.010038 47 H 5.389034 6.971819 8.869969 7.526425 5.130883 48 H 6.710896 8.106944 9.920530 8.073322 5.681914 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500022 0.000000 45 H 4.551777 7.167041 6.063528 1.778651 0.000000 46 H 3.526542 6.486295 6.131785 4.755636 4.373539 47 H 4.898587 6.915764 6.024325 4.920831 4.846719 48 H 3.518229 5.189459 4.628735 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458299017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000008 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2430 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000003605 -0.000001729 2 9 -0.000001048 -0.000001531 -0.000000388 3 9 0.000001592 0.000003781 0.000001262 4 8 0.000000609 0.000001079 0.000000339 5 7 -0.000002380 0.000001003 0.000001225 6 7 -0.000002652 0.000001775 0.000001640 7 7 -0.000003448 0.000002737 0.000002289 8 7 0.000000583 -0.000001188 -0.000000705 9 7 0.000001164 0.000001316 0.000000197 10 6 -0.000003251 0.000002693 0.000002401 11 6 -0.000003124 0.000001429 0.000001767 12 6 -0.000001674 -0.000000334 0.000000395 13 6 -0.000000084 0.000000106 0.000000013 14 6 0.000000767 -0.000001312 -0.000000872 15 6 0.000002410 -0.000000988 -0.000001220 16 6 0.000000609 -0.000002000 -0.000001013 17 6 0.000000090 -0.000003368 -0.000001578 18 6 0.000000511 -0.000001936 -0.000001162 19 6 0.000001161 0.000000634 0.000000113 20 6 0.000000565 -0.000001269 -0.000000796 21 6 -0.000000045 -0.000002018 -0.000000975 22 6 0.000000030 -0.000001319 -0.000000664 23 6 0.000000870 0.000000076 -0.000000301 24 6 0.000001491 0.000000836 -0.000000171 25 6 0.000001282 0.000000176 -0.000000357 26 6 0.000000139 0.000000570 0.000000229 27 6 0.000000817 0.000001930 0.000000661 28 6 0.000000898 0.000002444 0.000000894 29 6 0.000000432 0.000001678 0.000000629 30 6 -0.000000267 0.000000292 0.000000234 31 6 -0.000000419 -0.000000225 0.000000040 32 1 -0.000003461 0.000003611 0.000002801 33 1 -0.000003027 0.000001122 0.000001479 34 1 0.000000610 0.000000709 0.000000136 35 1 0.000000222 -0.000002092 -0.000001071 36 1 -0.000000176 -0.000004188 -0.000001917 37 1 -0.000000677 -0.000003051 -0.000001201 38 1 -0.000000362 -0.000001897 -0.000000745 39 1 0.000002112 0.000001858 0.000000206 40 1 0.000001815 0.000000679 -0.000000245 41 1 0.000001229 0.000002622 0.000000834 42 1 0.000000516 0.000002099 0.000000832 43 1 -0.000000712 -0.000000379 0.000000047 44 1 -0.000002260 -0.000001088 0.000000203 45 1 -0.000001851 -0.000000734 0.000000240 46 1 0.000002890 -0.000000158 -0.000001009 47 1 0.000002933 -0.000001935 -0.000001852 48 1 0.000002595 -0.000000641 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004188 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000076 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= 2.14D-11 DEPred=-4.20D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.68661914D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63111 0.36889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.785656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962873 7.941680 6.658598 2 9 0 -2.021697 10.798223 2.891781 3 9 0 2.340154 9.548750 -0.065742 4 8 0 1.107777 8.410809 4.429559 5 7 0 1.137127 11.162253 5.060785 6 7 0 2.176246 10.890419 5.875298 7 7 0 2.718769 12.534265 4.423060 8 7 0 -0.480997 7.355516 6.489423 9 7 0 3.709332 4.232331 12.048012 10 6 0 3.097582 11.737409 5.457422 11 6 0 1.479998 12.138103 4.199624 12 6 0 -0.086316 10.389868 5.134535 13 6 0 -0.045583 9.171310 4.177168 14 6 0 -1.328657 8.303237 4.362006 15 6 0 -1.298329 7.074215 3.443599 16 6 0 -1.460457 7.856831 5.794847 17 6 0 -2.194792 7.253664 8.031966 18 6 0 -0.875202 7.013575 7.768238 19 6 0 2.936697 4.705272 11.327129 20 6 0 0.108123 6.427775 8.697544 21 6 0 -0.141876 6.379950 10.075013 22 6 0 0.780132 5.813294 10.940729 23 6 0 1.975533 5.291977 10.432133 24 6 0 2.241584 5.342736 9.059772 25 6 0 1.310166 5.908464 8.201743 26 6 0 0.055293 9.666599 2.739411 27 6 0 1.169645 9.361767 1.958930 28 6 0 1.256982 9.855258 0.666160 29 6 0 0.273913 10.652381 0.102187 30 6 0 -0.842611 10.962898 0.872026 31 6 0 -0.929583 10.468179 2.162358 32 1 0 4.074030 11.786685 5.917632 33 1 0 0.802452 12.521176 3.448682 34 1 0 0.991274 7.991009 5.300422 35 1 0 -2.195762 8.921227 4.114659 36 1 0 -2.751487 7.047848 8.934005 37 1 0 -1.055142 6.803889 10.478663 38 1 0 0.585961 5.779307 12.006700 39 1 0 3.170553 4.938176 8.674150 40 1 0 1.505567 5.945759 7.136346 41 1 0 1.963370 8.748345 2.365252 42 1 0 0.385677 11.017526 -0.911559 43 1 0 -1.644744 11.582284 0.488374 44 1 0 -0.932468 11.037366 4.898126 45 1 0 -0.174723 10.048379 6.167506 46 1 0 -0.407998 6.477762 3.652727 47 1 0 -2.184027 6.456667 3.607629 48 1 0 -1.277974 7.380594 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820225 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452990 3.849061 5.507445 2.823075 0.000000 6 N 5.976552 5.150981 6.092856 3.062719 1.347996 7 N 7.640061 5.275479 5.404257 4.426988 2.188767 8 N 2.555761 5.212391 7.465880 2.807292 4.376138 9 N 9.344697 12.640894 13.299700 9.070204 10.171598 10 C 7.251172 5.802724 5.989095 4.010248 2.081227 11 C 6.587535 3.970844 5.063395 3.752883 1.345897 12 C 4.073202 2.990385 5.799838 2.416510 1.448734 13 C 4.022446 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439742 3.839578 15 C 3.722824 3.833536 5.628265 2.923687 5.025812 16 C 1.735085 4.170680 7.187054 2.960866 4.267564 17 C 1.717396 6.246227 9.560650 5.022279 5.933521 18 C 2.539891 6.278363 8.839507 4.126894 5.347084 19 C 8.189898 11.526701 12.394058 8.040674 9.175954 20 C 3.985000 7.572572 9.566486 4.811178 6.058065 21 C 4.697756 8.640237 10.910394 6.128391 7.046187 22 C 6.072623 9.873466 11.727306 7.017818 7.956919 23 C 6.756355 10.156451 11.333951 6.819898 8.000903 24 C 6.293371 9.272649 10.048646 5.668992 7.146923 25 C 4.977361 7.950268 9.091968 4.531233 6.123550 26 C 5.238769 2.370164 3.619858 2.354003 2.965826 27 C 6.417260 3.621917 2.346136 2.648047 3.586685 28 C 7.574845 4.073366 1.342717 4.033840 4.586429 29 C 7.798154 3.615651 2.348522 4.944302 5.058933 30 C 6.863505 2.344520 3.606829 4.793038 4.637328 31 C 5.543793 1.354142 4.062138 3.677473 3.626832 32 H 8.053018 6.876825 6.619324 4.733873 3.122419 33 H 6.741886 3.354777 4.852939 4.236798 2.134843 34 H 4.181190 4.770744 5.748196 0.973760 3.183628 35 H 2.831890 2.246963 6.200329 3.357537 4.126197 36 H 2.453791 7.148872 10.638363 6.086182 6.859408 37 H 4.418925 8.628425 11.412572 6.622090 7.290733 38 H 6.772907 10.727122 12.768311 8.038045 8.804864 39 H 7.120562 9.733212 9.916284 5.859248 7.478661 40 H 4.917204 7.348764 8.096182 3.682582 5.626324 41 H 6.584178 4.512205 2.586957 2.259941 3.711540 42 H 8.830680 4.506544 2.587024 5.986981 6.021172 43 H 7.284444 2.556015 4.507961 5.759128 5.368629 44 H 4.099400 2.295437 6.129113 3.358713 2.079731 45 H 3.528900 3.834574 6.740002 2.710517 2.046093 46 H 4.207815 4.674340 5.550705 2.576377 5.129766 47 H 3.481419 4.403169 6.597185 3.915382 5.940056 48 H 4.618348 3.532673 4.883507 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464709 6.428670 0.000000 9 N 9.207762 11.315618 7.629617 0.000000 10 C 1.319421 1.359553 5.750847 10.006813 0.000000 11 C 2.202126 1.319630 5.653478 11.360825 2.087867 12 C 2.432790 3.601824 3.346459 10.005917 3.472366 13 C 3.282606 4.360226 2.972073 10.022130 4.254809 14 C 4.611714 5.855508 2.478428 10.051284 5.708332 15 C 5.705194 6.848983 3.166102 10.353207 6.717506 16 C 4.736532 6.420757 1.301190 8.886270 5.995703 17 C 6.081380 8.065484 2.308009 7.753436 7.398748 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279903 10.440632 6.489054 1.157718 9.161348 20 C 5.670750 7.897842 2.466489 5.386494 6.901266 21 C 6.584499 8.831956 3.731379 4.830817 7.779370 22 C 7.306499 9.560846 4.876784 3.507953 8.398355 23 C 7.221328 9.439920 5.083079 2.596146 8.218901 24 C 6.397025 8.570000 4.250932 3.509539 7.389283 25 C 5.566176 7.756535 2.869541 4.833136 6.686011 26 C 3.978689 4.260550 4.437488 11.381271 4.575080 27 C 4.322957 4.305400 5.222550 11.599599 4.647586 28 C 5.389965 4.840268 6.571124 12.929729 5.466854 29 C 6.083119 5.309308 7.227447 13.990064 6.150523 30 C 5.843927 5.269010 6.685740 13.817503 6.095149 31 C 4.859052 4.763398 5.349149 12.575035 5.355973 32 H 2.099207 2.151593 6.380476 9.735647 1.080589 33 H 3.230348 2.149850 6.130040 12.292412 3.149119 34 H 3.184528 4.939148 1.996286 8.188130 4.300778 35 H 5.108035 6.107517 3.321352 10.945044 6.144378 36 H 6.957269 8.965104 3.350487 7.704957 8.263789 37 H 6.952163 9.151500 4.067920 5.637019 8.172980 38 H 8.139199 10.377375 5.836367 3.485727 9.203274 39 H 6.652174 8.716447 4.893914 3.488760 7.522117 40 H 5.146816 7.227876 2.520389 5.649503 6.236707 41 H 4.117550 4.374745 4.992363 10.825831 4.447747 42 H 7.020237 6.016808 8.302769 15.001201 6.959639 43 H 6.640602 5.952165 7.431854 14.707589 6.870601 44 H 3.261988 3.974660 4.036344 10.907598 4.128459 45 H 2.514254 4.194641 2.729276 9.137431 3.750336 46 H 5.575813 6.859397 2.970291 9.616402 6.573424 47 H 6.619098 7.851085 3.465974 10.531829 7.694372 48 H 6.029980 6.829785 4.171016 11.311896 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956442 2.519248 1.506547 2.483372 17 C 7.214476 4.761990 4.812061 3.914128 4.678563 18 C 6.674036 4.354089 4.270817 3.670323 4.345712 19 C 10.400494 8.933166 8.942116 8.924771 9.257288 20 C 7.397376 5.332075 5.290030 4.937468 5.477219 21 C 8.384926 6.363242 6.525760 6.143772 6.767203 22 C 9.270141 7.443631 7.596304 7.343460 7.881426 23 C 9.271416 7.635722 7.632740 7.538687 7.920489 24 C 8.389163 6.804421 6.612786 6.601529 6.860787 25 C 7.406362 5.607219 5.355504 5.238502 5.550059 26 C 3.204736 2.505950 1.524018 2.531182 3.008094 27 C 3.581211 3.566356 2.536460 3.624468 3.678047 28 C 4.212658 4.696449 3.806789 4.770071 4.688069 29 C 4.522278 5.052049 4.347541 5.121793 5.142009 30 C 4.224752 4.366844 3.843046 4.414748 4.684285 31 C 3.570039 3.090481 2.553974 3.112023 3.646442 32 H 3.131142 4.457894 5.180793 6.613880 7.562437 33 H 1.081539 2.859106 3.531495 4.813190 5.838038 34 H 4.318448 2.635003 1.931290 2.521941 3.087164 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138213 5.719109 5.870137 4.950113 5.679517 37 H 8.620157 6.508270 6.806816 6.303678 7.044455 38 H 10.108611 8.302763 8.556056 8.275103 8.863071 39 H 8.643976 7.270284 6.963175 7.082452 7.203627 40 H 6.853475 5.127518 4.644027 4.613837 4.771963 41 H 3.884460 3.816378 2.738217 3.875898 3.821547 42 H 5.345786 6.096883 5.430436 6.173880 6.111709 43 H 4.883270 5.043547 4.687996 5.084986 5.401485 44 H 2.742174 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991919 4.195690 2.767957 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539451 4.938569 3.764853 2.455698 2.420779 25 C 4.155194 3.758074 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327931 6.781749 27 C 4.888407 7.255708 6.591166 10.609834 7.425905 28 C 6.138535 8.540382 7.941089 11.958264 8.807421 29 C 6.574915 8.973693 8.563277 12.979131 9.578880 30 C 5.853508 8.176280 7.947072 12.757360 9.094503 31 C 4.505102 6.810738 6.585070 11.495749 7.753088 32 H 6.788916 8.019777 7.120549 8.983462 7.223175 33 H 5.690463 7.598464 7.197692 11.301031 8.072310 34 H 2.504684 4.260989 3.244877 7.134559 3.842408 35 H 2.120529 4.257471 4.328009 9.804904 5.703335 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817791 2.736317 2.724473 4.588994 2.160332 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185079 5.878845 4.636389 2.673430 3.405574 40 H 3.774800 4.025594 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879729 6.994635 42 H 7.640293 10.040523 9.641593 14.004919 10.652592 43 H 6.486263 8.714658 8.629120 13.629435 9.850481 44 H 3.346443 5.072555 4.942845 9.818245 6.063559 45 H 2.568048 3.920118 3.501864 8.053039 4.426045 46 H 2.756480 4.792952 4.176459 8.557170 5.071397 47 H 2.695911 4.495562 4.397026 9.427613 5.582296 48 H 3.437557 5.712118 5.400466 10.232193 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040646 9.090377 9.055529 7.963832 6.747989 27 C 8.745406 9.665200 9.434395 8.229436 7.135668 28 C 10.127245 11.051318 10.803429 9.580450 8.506764 29 C 10.857431 11.880531 11.761685 10.597282 9.443589 30 C 10.304825 11.424995 11.467211 10.398926 9.160049 31 C 8.941153 10.082206 10.179487 9.159737 7.891872 32 H 8.018133 8.471285 8.183254 7.399688 6.885462 33 H 9.083759 10.056190 10.119586 9.224177 8.159493 34 H 5.164906 6.049800 5.881156 4.765431 3.585575 35 H 6.797232 8.069103 8.395334 7.546508 6.170294 36 H 2.925416 4.245397 5.260436 5.277687 4.281521 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140754 8.776172 7.516128 6.523514 42 H 11.936925 12.950535 12.805815 11.622180 10.488540 43 H 11.010292 12.182487 12.310674 11.291783 10.020967 44 H 7.008332 8.169270 8.490654 7.734515 6.499918 45 H 5.359763 6.452236 6.740475 6.028832 4.845814 46 H 6.428542 7.414051 7.283382 6.127373 4.895890 47 H 6.782575 7.935649 8.076651 7.110045 5.797913 48 H 7.827483 8.928383 8.918396 7.807362 6.525338 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476039 6.264513 7.038958 7.092963 33 H 3.034785 3.512272 3.880225 3.869208 3.431271 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741192 4.020846 4.968501 5.019573 4.063755 36 H 7.287582 8.329535 9.607634 10.007332 9.163347 37 H 8.326115 9.169420 10.532901 11.146683 10.470435 38 H 10.063562 10.683276 12.069445 12.867076 12.364926 39 H 8.202681 8.286494 9.589962 10.701459 10.643116 40 H 5.939780 6.211891 7.563683 8.552699 8.362257 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349249 3.698025 4.806165 5.522570 5.295058 47 H 4.008992 4.733384 5.660672 5.994464 5.439581 48 H 2.668672 3.179045 3.942081 4.286194 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393488 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928640 4.897654 0.000000 35 H 2.794235 7.125437 4.732066 3.525413 0.000000 36 H 7.802128 8.839840 8.525056 5.301012 5.200430 37 H 9.088659 8.481726 9.249793 5.693088 6.803285 38 H 11.008790 9.237530 10.896758 7.073193 8.938342 39 H 9.476049 7.437523 9.508697 5.044908 8.090180 40 H 7.150021 6.496052 7.571615 2.796098 5.628840 41 H 3.371672 5.128918 4.093386 3.183356 4.515384 42 H 3.388312 7.799577 4.631022 6.936517 6.026704 43 H 2.134222 7.888155 3.953949 6.557564 4.531532 44 H 2.794353 5.163903 2.704169 3.625316 2.586074 45 H 4.097226 4.597395 3.802841 2.518760 3.093421 46 H 4.291466 7.307738 6.166821 2.638708 3.062679 47 H 4.444622 8.538646 6.761848 3.911814 2.516202 48 H 3.115900 7.775871 5.644759 3.736527 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307179 0.000000 38 H 4.710542 2.465336 0.000000 39 H 6.291963 4.959199 4.300408 0.000000 40 H 4.750650 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872416 10.181845 7.468392 5.552244 42 H 11.069565 12.229794 13.941322 11.687595 9.578401 43 H 9.649594 11.089931 13.089019 11.590435 9.267708 44 H 5.959312 7.005696 8.971323 8.263974 6.072735 45 H 4.826636 5.466986 7.273225 6.602145 4.538008 46 H 5.805931 6.864296 8.441840 6.355396 4.010033 47 H 5.389043 6.971805 8.869952 7.526420 5.130885 48 H 6.710901 8.106940 9.920521 8.073311 5.681906 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551776 7.167040 6.063527 1.778651 0.000000 46 H 3.526546 6.486300 6.131787 4.755637 4.373539 47 H 4.898590 6.915770 6.024327 4.920831 4.846718 48 H 3.518232 5.189465 4.628738 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460755022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000035 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1282 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000041 -0.000003814 -0.000001768 2 9 -0.000001072 -0.000001544 -0.000000357 3 9 0.000001536 0.000003765 0.000001307 4 8 0.000000592 0.000001151 0.000000280 5 7 -0.000002551 0.000000815 0.000001210 6 7 -0.000002458 0.000001659 0.000001582 7 7 -0.000003629 0.000002682 0.000002547 8 7 0.000000838 -0.000001123 -0.000000769 9 7 0.000001268 0.000001249 0.000000300 10 6 -0.000003113 0.000002802 0.000002259 11 6 -0.000002935 0.000001751 0.000001622 12 6 -0.000001761 -0.000000197 0.000000414 13 6 0.000000045 -0.000000142 0.000000078 14 6 0.000000689 -0.000001300 -0.000000854 15 6 0.000002395 -0.000000998 -0.000001259 16 6 0.000000375 -0.000001744 -0.000001113 17 6 0.000000036 -0.000003352 -0.000001623 18 6 0.000000316 -0.000001955 -0.000000962 19 6 0.000000781 0.000000864 -0.000000237 20 6 0.000000533 -0.000001267 -0.000000762 21 6 -0.000000046 -0.000001889 -0.000000806 22 6 0.000000264 -0.000001331 -0.000000639 23 6 0.000000981 0.000000012 -0.000000184 24 6 0.000001501 0.000000691 -0.000000011 25 6 0.000001396 -0.000000007 -0.000000408 26 6 0.000000113 0.000000627 0.000000266 27 6 0.000000812 0.000001961 0.000000643 28 6 0.000001021 0.000002466 0.000000756 29 6 0.000000337 0.000001637 0.000000728 30 6 -0.000000257 0.000000311 0.000000199 31 6 -0.000000378 -0.000000177 -0.000000036 32 1 -0.000003494 0.000003562 0.000002814 33 1 -0.000003097 0.000001100 0.000001539 34 1 0.000000597 0.000000687 0.000000155 35 1 0.000000253 -0.000002118 -0.000001070 36 1 -0.000000150 -0.000004219 -0.000001940 37 1 -0.000000627 -0.000002958 -0.000001219 38 1 -0.000000342 -0.000001785 -0.000000783 39 1 0.000002027 0.000001790 0.000000171 40 1 0.000001764 0.000000601 -0.000000303 41 1 0.000001238 0.000002587 0.000000851 42 1 0.000000520 0.000002089 0.000000815 43 1 -0.000000699 -0.000000390 0.000000056 44 1 -0.000002234 -0.000001099 0.000000219 45 1 -0.000001890 -0.000000749 0.000000254 46 1 0.000002918 -0.000000177 -0.000000995 47 1 0.000002961 -0.000001911 -0.000001846 48 1 0.000002585 -0.000000613 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 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= -2.55D-11 DEPred=-2.79D-11 R= 9.14D-01 Trust test= 9.14D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.33671666D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54151 0.45849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 -0.00000 0.00000 0.00000 -3.10955 D102 0.02514 0.00000 -0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.020733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962888 7.941633 6.658578 2 9 0 -2.021691 10.798239 2.891797 3 9 0 2.340142 9.548755 -0.065750 4 8 0 1.107772 8.410791 4.429547 5 7 0 1.137140 11.162233 5.060791 6 7 0 2.176267 10.890380 5.875289 7 7 0 2.718782 12.534247 4.423072 8 7 0 -0.481000 7.355516 6.489419 9 7 0 3.709346 4.232396 12.048032 10 6 0 3.097602 11.737372 5.457417 11 6 0 1.480006 12.138095 4.199644 12 6 0 -0.086306 10.389852 5.134542 13 6 0 -0.045584 9.171301 4.177165 14 6 0 -1.328662 8.303234 4.362000 15 6 0 -1.298344 7.074219 3.443585 16 6 0 -1.460463 7.856819 5.794838 17 6 0 -2.194806 7.253623 8.031947 18 6 0 -0.875209 7.013560 7.768229 19 6 0 2.936707 4.705322 11.327143 20 6 0 0.108120 6.427774 8.697541 21 6 0 -0.141880 6.379960 10.075009 22 6 0 0.780132 5.813320 10.940731 23 6 0 1.975538 5.292009 10.432141 24 6 0 2.241590 5.342758 9.059779 25 6 0 1.310168 5.908471 8.201745 26 6 0 0.055290 9.666601 2.739413 27 6 0 1.169638 9.361766 1.958925 28 6 0 1.256975 9.855266 0.666159 29 6 0 0.273910 10.652401 0.102195 30 6 0 -0.842609 10.962921 0.872040 31 6 0 -0.929581 10.468192 2.162368 32 1 0 4.074055 11.786636 5.917617 33 1 0 0.802454 12.521184 3.448715 34 1 0 0.991272 7.990994 5.300412 35 1 0 -2.195765 8.921231 4.114659 36 1 0 -2.751503 7.047791 8.933980 37 1 0 -1.055150 6.803895 10.478655 38 1 0 0.585961 5.779341 12.006702 39 1 0 3.170563 4.938202 8.674163 40 1 0 1.505569 5.945758 7.136348 41 1 0 1.963360 8.748334 2.365240 42 1 0 0.385673 11.017553 -0.911549 43 1 0 -1.644738 11.582315 0.488395 44 1 0 -0.932456 11.037357 4.898141 45 1 0 -0.174710 10.048356 6.167511 46 1 0 -0.408016 6.477757 3.652707 47 1 0 -2.184046 6.456676 3.607611 48 1 0 -1.277987 7.380605 2.395321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820237 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664650 4.225886 4.798061 0.000000 5 N 5.453018 3.849057 5.507445 2.823077 0.000000 6 N 5.976584 5.150976 6.092844 3.062713 1.347996 7 N 7.640089 5.275472 5.404262 4.426995 2.188767 8 N 2.555761 5.212384 7.465881 2.807289 4.376122 9 N 9.344697 12.640875 13.299703 9.070198 10.171549 10 C 7.251204 5.802718 5.989086 4.010247 2.081228 11 C 6.587560 3.970838 5.063407 3.752893 1.345897 12 C 4.073228 2.990384 5.799839 2.416511 1.448734 13 C 4.022456 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977723 5.883572 2.439742 3.839578 15 C 3.722807 3.833540 5.628263 2.923686 5.025813 16 C 1.735085 4.170680 7.187053 2.960867 4.267567 17 C 1.717396 6.246231 9.560652 5.022285 5.933536 18 C 2.539891 6.278360 8.839509 4.126895 5.347079 19 C 8.189898 11.526682 12.394061 8.040668 9.175909 20 C 3.985000 7.572563 9.566488 4.811178 6.058046 21 C 4.697756 8.640221 10.910394 6.128389 7.046162 22 C 6.072623 9.873448 11.727307 7.017815 7.956885 23 C 6.756355 10.156436 11.333955 6.819894 8.000864 24 C 6.293370 9.272639 10.048652 5.668988 7.146888 25 C 4.977361 7.950262 9.091974 4.531231 6.123524 26 C 5.238776 2.370164 3.619858 2.354003 2.965824 27 C 6.417264 3.621917 2.346136 2.648047 3.586685 28 C 7.574848 4.073366 1.342718 4.033840 4.586428 29 C 7.798159 3.615651 2.348522 4.944301 5.058930 30 C 6.863511 2.344520 3.606829 4.793037 4.637324 31 C 5.543802 1.354142 4.062138 3.677473 3.626829 32 H 8.053051 6.876819 6.619308 4.733869 3.122419 33 H 6.741907 3.354771 4.852966 4.236812 2.134843 34 H 4.181200 4.770744 5.748197 0.973760 3.183622 35 H 2.831892 2.246965 6.200327 3.357537 4.126198 36 H 2.453792 7.148879 10.638365 6.086189 6.859429 37 H 4.418925 8.628406 11.412569 6.622088 7.290712 38 H 6.772907 10.727100 12.768310 8.038041 8.804828 39 H 7.120562 9.733205 9.916293 5.859244 7.478624 40 H 4.917204 7.348765 8.096191 3.682581 5.626303 41 H 6.584181 4.512206 2.586957 2.259940 3.711542 42 H 8.830683 4.506544 2.587024 5.986980 6.021169 43 H 7.284452 2.556015 4.507961 5.759128 5.368624 44 H 4.099426 2.295435 6.129114 3.358714 2.079730 45 H 3.528932 3.834574 6.740001 2.710516 2.046094 46 H 4.207797 4.674344 5.550705 2.576376 5.129768 47 H 3.481393 4.403172 6.597182 3.915381 5.940057 48 H 4.618334 3.532677 4.883503 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464693 6.428658 0.000000 9 N 9.207705 11.315563 7.629617 0.000000 10 C 1.319421 1.359553 5.750833 10.006753 0.000000 11 C 2.202126 1.319630 5.653466 11.360776 2.087867 12 C 2.432791 3.601824 3.346442 10.005878 3.472367 13 C 3.282602 4.360228 2.972066 10.022117 4.254807 14 C 4.611712 5.855510 2.478429 10.051285 5.708332 15 C 5.705189 6.848985 3.166114 10.353232 6.717504 16 C 4.736535 6.420760 1.301190 8.886270 5.995707 17 C 6.081401 8.065501 2.308009 7.753436 7.398769 18 C 5.284360 7.388155 1.381192 6.860739 6.590712 19 C 8.279851 10.440582 6.489054 1.157718 9.161294 20 C 5.670730 7.897825 2.466489 5.386493 6.901249 21 C 6.584477 8.831932 3.731377 4.830817 7.779349 22 C 7.306465 9.560811 4.876782 3.507952 8.398321 23 C 7.221284 9.439880 5.083079 2.596146 8.218857 24 C 6.396981 8.569964 4.250935 3.509539 7.389240 25 C 5.566143 7.756512 2.869544 4.833136 6.685982 26 C 3.978680 4.260551 4.437484 11.381261 4.575074 27 C 4.322947 4.305404 5.222548 11.599596 4.647579 28 C 5.389953 4.840270 6.571124 12.929727 5.466844 29 C 6.083108 5.309305 7.227445 13.990057 6.150512 30 C 5.843918 5.269003 6.685737 13.817491 6.095139 31 C 4.859045 4.763393 5.349144 12.575021 5.355966 32 H 2.099207 2.151593 6.380463 9.735581 1.080589 33 H 3.230348 2.149850 6.130030 12.292367 3.149119 34 H 3.184514 4.939146 1.996285 8.188123 4.300770 35 H 5.108035 6.107517 3.321350 10.945041 6.144378 36 H 6.957298 8.965128 3.350487 7.704956 8.263819 37 H 6.952150 9.151480 4.067916 5.637018 8.172966 38 H 8.139166 10.377337 5.836364 3.485726 9.203239 39 H 6.652123 8.716408 4.893917 3.488760 7.522067 40 H 5.146785 7.227859 2.520395 5.649503 6.236680 41 H 4.117540 4.374754 4.992363 10.825832 4.447743 42 H 7.020225 6.016804 8.302768 15.001196 6.959628 43 H 6.640593 5.952156 7.431851 14.707574 6.870590 44 H 3.261990 3.974658 4.036326 10.907555 4.128460 45 H 2.514257 4.194641 2.729254 9.137386 3.750338 46 H 5.575807 6.859402 2.970306 9.616434 6.573422 47 H 6.619095 7.851087 3.465991 10.531866 7.694371 48 H 6.029972 6.829785 4.171026 11.311920 6.892288 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825263 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956443 2.519248 1.506547 2.483372 17 C 7.214489 4.762002 4.812066 3.914128 4.678557 18 C 6.674031 4.354081 4.270815 3.670323 4.345718 19 C 10.400449 8.933130 8.942103 8.924772 9.257311 20 C 7.397358 5.332056 5.290024 4.937469 5.477233 21 C 8.384900 6.363218 6.525751 6.143770 6.767214 22 C 9.270106 7.443601 7.596293 7.343459 7.881442 23 C 9.271379 7.635690 7.632729 7.538688 7.920510 24 C 8.389132 6.804392 6.612778 6.601534 6.860811 25 C 7.406340 5.607197 5.355499 5.238507 5.550080 26 C 3.204742 2.505950 1.524018 2.531182 3.008094 27 C 3.581222 3.566356 2.536460 3.624467 3.678045 28 C 4.212667 4.696449 3.806788 4.770070 4.688068 29 C 4.522282 5.052049 4.347541 5.121792 5.142009 30 C 4.224751 4.366844 3.843046 4.414748 4.684287 31 C 3.570039 3.090480 2.553974 3.112023 3.646444 32 H 3.131142 4.457894 5.180789 6.613878 7.562432 33 H 1.081539 2.859105 3.531504 4.813195 5.838048 34 H 4.318448 2.634997 1.931290 2.521945 3.087171 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138231 5.719125 5.870143 4.950113 5.679508 37 H 8.620133 6.508248 6.806806 6.303673 7.044460 38 H 10.108572 8.302731 8.556044 8.275100 8.863085 39 H 8.643943 7.270255 6.963168 7.082458 7.203654 40 H 6.853461 5.127502 4.644025 4.613845 4.771986 41 H 3.884475 3.816379 2.738217 3.875896 3.821544 42 H 5.345789 6.096883 5.430436 6.173879 6.111709 43 H 4.883265 5.043546 4.687996 5.084987 5.401488 44 H 2.742170 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763498 4.186623 46 H 5.991927 4.195690 2.767958 2.164035 1.091870 47 H 6.786332 4.711890 3.502371 2.170383 1.092123 48 H 5.787557 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539453 4.938568 3.764853 2.455698 2.420779 25 C 4.155196 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236691 5.761375 10.327922 6.781746 27 C 4.888407 7.255711 6.591166 10.609831 7.425905 28 C 6.138535 8.540385 7.941090 11.958262 8.807421 29 C 6.574915 8.973695 8.563277 12.979125 9.578879 30 C 5.853508 8.176283 7.947071 12.757349 9.094498 31 C 4.505102 6.810742 6.585067 11.495737 7.753082 32 H 6.788920 8.019801 7.120550 8.983404 7.223158 33 H 5.690465 7.598472 7.197686 11.300990 8.072293 34 H 2.504689 4.260996 3.244880 7.134553 3.842407 35 H 2.120529 4.257471 4.328007 9.804901 5.703334 36 H 3.489345 1.079789 2.209214 6.600767 2.935604 37 H 4.817786 2.736320 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185082 5.878843 4.636389 2.673430 3.405573 40 H 3.774805 4.025591 2.684694 4.598869 2.150006 41 H 4.927424 7.185824 6.345014 9.879730 6.994637 42 H 7.640293 10.040525 9.641593 14.004914 10.652591 43 H 6.486264 8.714661 8.629118 13.629422 9.850476 44 H 3.346443 5.072564 4.942835 9.818205 6.063537 45 H 2.568050 3.920133 3.501855 8.052996 4.426021 46 H 2.756479 4.792945 4.176466 8.557200 5.071414 47 H 2.695911 4.495553 4.397035 9.427647 5.582315 48 H 3.437557 5.712113 5.400471 10.232215 6.522818 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040638 9.090368 9.055522 7.963828 6.747988 27 C 8.745402 9.665196 9.434393 8.229437 7.135671 28 C 10.127242 11.051315 10.803428 9.580453 8.506767 29 C 10.857424 11.880523 11.761680 10.597282 9.443591 30 C 10.304814 11.424983 11.467202 10.398923 9.160049 31 C 8.941141 10.082193 10.179476 9.159732 7.891870 32 H 8.018115 8.471252 8.183207 7.399641 6.885430 33 H 9.083732 10.056155 10.119552 9.224151 8.159476 34 H 5.164905 6.049797 5.881151 4.765427 3.585572 35 H 6.797226 8.069098 8.395332 7.546509 6.170297 36 H 2.925419 4.245399 5.260435 5.277683 4.281517 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335573 9.140755 8.776174 7.516131 6.523518 42 H 11.936919 12.950528 12.805812 11.622182 10.488543 43 H 11.010280 12.182472 12.310663 11.291778 10.020966 44 H 7.008304 8.169236 8.490619 7.734485 6.499895 45 H 5.359735 6.452201 6.740436 6.028796 4.845785 46 H 6.428558 7.414072 7.283409 6.127403 4.895916 47 H 6.782593 7.935673 8.076682 7.110078 5.797942 48 H 7.827493 8.928397 8.918415 7.807384 6.525357 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544908 5.476028 6.264499 7.038944 7.092950 33 H 3.034800 3.512296 3.880248 3.869225 3.431278 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019572 4.063755 36 H 7.287587 8.329539 9.607637 10.007336 9.163351 37 H 8.326106 9.169415 10.532895 11.146673 10.470421 38 H 10.063551 10.683270 12.069439 12.867066 12.364911 39 H 8.202678 8.286497 9.589967 10.701462 10.643115 40 H 5.939783 6.211897 7.563690 8.552706 8.362262 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960303 4.027791 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349251 3.698026 4.806166 5.522573 5.295061 47 H 4.008991 4.733382 5.660670 5.994464 5.439582 48 H 2.668671 3.179042 3.942079 4.286194 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393479 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435483 4.928630 4.897658 0.000000 35 H 2.794235 7.125437 4.732067 3.525416 0.000000 36 H 7.802133 8.839873 8.525068 5.301020 5.200431 37 H 9.088645 8.481717 9.249765 5.693087 6.803276 38 H 11.008774 9.237497 10.896718 7.073189 8.938334 39 H 9.476045 7.437465 9.508673 5.044902 8.090183 40 H 7.150024 6.496021 7.571608 2.796096 5.628847 41 H 3.371672 5.128908 4.093411 3.183356 4.515382 42 H 3.388311 7.799561 4.631037 6.936517 6.026703 43 H 2.134222 7.888143 3.953949 6.557564 4.531533 44 H 2.794353 5.163904 2.704162 3.625311 2.586074 45 H 4.097226 4.597398 3.802838 2.518753 3.093424 46 H 4.291469 7.307734 6.166835 2.638717 3.062679 47 H 4.444623 8.538644 6.761856 3.911822 2.516201 48 H 3.115903 7.775863 5.644770 3.736532 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307188 0.000000 38 H 4.710547 2.465336 0.000000 39 H 6.291958 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262574 8.872415 10.181844 7.468397 5.552250 42 H 11.069568 12.229784 13.941312 11.687599 9.578409 43 H 9.649599 11.089915 13.089000 11.590434 9.267713 44 H 5.959326 7.005668 8.971285 8.263945 6.072719 45 H 4.826656 5.466962 7.273189 6.602108 4.537984 46 H 5.805920 6.864307 8.441860 6.355429 4.010061 47 H 5.389029 6.971816 8.869975 7.526456 5.130914 48 H 6.710893 8.106944 9.920534 8.073338 5.681928 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526544 6.486302 6.131791 4.755637 4.373539 47 H 4.898587 6.915769 6.024329 4.920831 4.846719 48 H 3.518226 5.189465 4.628741 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722637 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9464742465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000042 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3053 1693. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3023 2456. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000014 -0.000003657 -0.000001721 2 9 -0.000001100 -0.000001559 -0.000000360 3 9 0.000001553 0.000003787 0.000001304 4 8 0.000000567 0.000001151 0.000000361 5 7 -0.000002345 0.000000828 0.000001280 6 7 -0.000002696 0.000001833 0.000001609 7 7 -0.000003594 0.000002852 0.000002426 8 7 0.000000669 -0.000001260 -0.000000782 9 7 0.000001222 0.000001213 0.000000232 10 6 -0.000003155 0.000002594 0.000002369 11 6 -0.000003072 0.000001483 0.000001536 12 6 -0.000001667 -0.000000112 0.000000481 13 6 0.000000138 -0.000000125 0.000000050 14 6 0.000000679 -0.000001293 -0.000000851 15 6 0.000002366 -0.000000994 -0.000001286 16 6 0.000000481 -0.000001901 -0.000001004 17 6 0.000000034 -0.000003335 -0.000001522 18 6 0.000000452 -0.000001891 -0.000001164 19 6 0.000000995 0.000000785 -0.000000009 20 6 0.000000537 -0.000001252 -0.000000771 21 6 -0.000000064 -0.000001922 -0.000000793 22 6 -0.000000005 -0.000001263 -0.000000600 23 6 0.000000954 0.000000007 -0.000000237 24 6 0.000001496 0.000000765 -0.000000255 25 6 0.000001416 0.000000057 -0.000000439 26 6 0.000000159 0.000000667 0.000000205 27 6 0.000000731 0.000001992 0.000000712 28 6 0.000001042 0.000002426 0.000000758 29 6 0.000000339 0.000001660 0.000000687 30 6 -0.000000314 0.000000296 0.000000225 31 6 -0.000000256 -0.000000275 -0.000000007 32 1 -0.000003469 0.000003606 0.000002837 33 1 -0.000003044 0.000001089 0.000001492 34 1 0.000000609 0.000000714 0.000000104 35 1 0.000000251 -0.000002124 -0.000001082 36 1 -0.000000173 -0.000004208 -0.000001900 37 1 -0.000000638 -0.000003003 -0.000001207 38 1 -0.000000366 -0.000001848 -0.000000746 39 1 0.000002096 0.000001800 0.000000170 40 1 0.000001799 0.000000634 -0.000000248 41 1 0.000001227 0.000002632 0.000000843 42 1 0.000000520 0.000002090 0.000000800 43 1 -0.000000727 -0.000000393 0.000000039 44 1 -0.000002221 -0.000001127 0.000000237 45 1 -0.000001913 -0.000000717 0.000000198 46 1 0.000002913 -0.000000161 -0.000000993 47 1 0.000002975 -0.000001907 -0.000001847 48 1 0.000002583 -0.000000636 -0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004208 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000047 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= -2.00D-11 DEPred=-2.02D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.12514306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241660D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 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0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05505 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 0.00000 0.00000 3.12135 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11142 D5 1.21175 0.00000 0.00000 0.00002 0.00002 1.21177 D6 -0.90990 -0.00000 0.00000 0.00002 0.00002 -0.90988 D7 -3.00712 0.00000 0.00000 0.00002 0.00002 -3.00710 D8 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 -0.00000 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-0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.411532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941689 6.658602 2 9 0 -2.021698 10.798218 2.891778 3 9 0 2.340158 9.548749 -0.065741 4 8 0 1.107781 8.410816 4.429563 5 7 0 1.137122 11.162261 5.060784 6 7 0 2.176242 10.890431 5.875297 7 7 0 2.718757 12.534281 4.423061 8 7 0 -0.480995 7.355513 6.489423 9 7 0 3.709326 4.232312 12.048008 10 6 0 3.097574 11.737425 5.457422 11 6 0 1.479988 12.138113 4.199624 12 6 0 -0.086319 10.389872 5.134535 13 6 0 -0.045581 9.171312 4.177169 14 6 0 -1.328653 8.303236 4.362006 15 6 0 -1.298320 7.074214 3.443601 16 6 0 -1.460454 7.856832 5.794848 17 6 0 -2.194788 7.253673 8.031969 18 6 0 -0.875200 7.013577 7.768239 19 6 0 2.936692 4.705257 11.327126 20 6 0 0.108124 6.427772 8.697545 21 6 0 -0.141867 6.379964 10.075015 22 6 0 0.780139 5.813303 10.940730 23 6 0 1.975530 5.291966 10.432131 24 6 0 2.241573 5.342710 9.059767 25 6 0 1.310157 5.908443 8.201740 26 6 0 0.055295 9.666600 2.739412 27 6 0 1.169648 9.361768 1.958932 28 6 0 1.256985 9.855257 0.666160 29 6 0 0.273913 10.652376 0.102186 30 6 0 -0.842611 10.962892 0.872023 31 6 0 -0.929582 10.468175 2.162356 32 1 0 4.074022 11.786705 5.917633 33 1 0 0.802441 12.521183 3.448682 34 1 0 0.991276 7.991012 5.300425 35 1 0 -2.195759 8.921224 4.114656 36 1 0 -2.751482 7.047860 8.934009 37 1 0 -1.055125 6.803917 10.478667 38 1 0 0.585974 5.779328 12.006703 39 1 0 3.170535 4.938135 8.674144 40 1 0 1.505551 5.945726 7.136342 41 1 0 1.963374 8.748349 2.365255 42 1 0 0.385677 11.017519 -0.911562 43 1 0 -1.644745 11.582275 0.488370 44 1 0 -0.932473 11.037367 4.898123 45 1 0 -0.174726 10.048385 6.167506 46 1 0 -0.407987 6.477764 3.652730 47 1 0 -2.184016 6.456662 3.607631 48 1 0 -1.277965 7.380591 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820220 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798063 0.000000 5 N 5.452983 3.849059 5.507447 2.823075 0.000000 6 N 5.976545 5.150979 6.092858 3.062719 1.347996 7 N 7.640053 5.275477 5.404265 4.426991 2.188767 8 N 2.555761 5.212392 7.465880 2.807293 4.376144 9 N 9.344696 12.640898 13.299701 9.070206 10.171613 10 C 7.251166 5.802722 5.989099 4.010249 2.081227 11 C 6.587527 3.970841 5.063402 3.752886 1.345897 12 C 4.073195 2.990384 5.799840 2.416510 1.448734 13 C 4.022443 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977720 5.883572 2.439743 3.839578 15 C 3.722830 3.833536 5.628262 2.923687 5.025812 16 C 1.735085 4.170678 7.187053 2.960867 4.267565 17 C 1.717396 6.246225 9.560650 5.022277 5.933517 18 C 2.539891 6.278363 8.839506 4.126893 5.347086 19 C 8.189897 11.526704 12.394059 8.040675 9.175968 20 C 3.985000 7.572573 9.566486 4.811179 6.058073 21 C 4.697756 8.640233 10.910389 6.128386 7.046183 22 C 6.072623 9.873464 11.727303 7.017814 7.956919 23 C 6.756355 10.156454 11.333952 6.819900 8.000916 24 C 6.293370 9.272656 10.048651 5.668999 7.146947 25 C 4.977360 7.950274 9.091973 4.531241 6.123573 26 C 5.238767 2.370164 3.619858 2.354003 2.965825 27 C 6.417259 3.621917 2.346136 2.648048 3.586687 28 C 7.574844 4.073366 1.342717 4.033841 4.586431 29 C 7.798152 3.615651 2.348522 4.944302 5.058934 30 C 6.863502 2.344520 3.606829 4.793038 4.637328 31 C 5.543790 1.354143 4.062138 3.677473 3.626832 32 H 8.053012 6.876823 6.619327 4.733874 3.122419 33 H 6.741877 3.354774 4.852948 4.236801 2.134843 34 H 4.181188 4.770744 5.748197 0.973760 3.183633 35 H 2.831890 2.246962 6.200327 3.357538 4.126197 36 H 2.453792 7.148869 10.638362 6.086181 6.859403 37 H 4.418926 8.628418 11.412563 6.622080 7.290718 38 H 6.772907 10.727118 12.768304 8.038038 8.804858 39 H 7.120561 9.733222 9.916294 5.859261 7.478695 40 H 4.917202 7.348775 8.096193 3.682600 5.626359 41 H 6.584177 4.512205 2.586957 2.259942 3.711542 42 H 8.830677 4.506544 2.587024 5.986982 6.021174 43 H 7.284441 2.556014 4.507962 5.759128 5.368628 44 H 4.099392 2.295435 6.129114 3.358713 2.079730 45 H 3.528892 3.834572 6.740003 2.710517 2.046094 46 H 4.207822 4.674338 5.550701 2.576376 5.129765 47 H 3.481428 4.403169 6.597182 3.915381 5.940056 48 H 4.618352 3.532672 4.883504 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464717 6.428678 0.000000 9 N 9.207782 11.315641 7.629617 0.000000 10 C 1.319421 1.359553 5.750855 10.006837 0.000000 11 C 2.202126 1.319630 5.653485 11.360843 2.087868 12 C 2.432790 3.601824 3.346465 10.005927 3.472366 13 C 3.282606 4.360227 2.972075 10.022133 4.254809 14 C 4.611714 5.855509 2.478427 10.051282 5.708333 15 C 5.705194 6.848984 3.166098 10.353199 6.717507 16 C 4.736534 6.420758 1.301190 8.886270 5.995705 17 C 6.081377 8.065480 2.308009 7.753435 7.398745 18 C 5.284366 7.388161 1.381191 6.860739 6.590717 19 C 8.279921 10.440652 6.489054 1.157718 9.161370 20 C 5.670759 7.897851 2.466489 5.386493 6.901276 21 C 6.584495 8.831952 3.731378 4.830817 7.779366 22 C 7.306500 9.560847 4.876783 3.507953 8.398357 23 C 7.221345 9.439938 5.083079 2.596146 8.218920 24 C 6.397056 8.570032 4.250933 3.509539 7.389317 25 C 5.566205 7.756565 2.869542 4.833136 6.686043 26 C 3.978687 4.260551 4.437489 11.381273 4.575080 27 C 4.322957 4.305404 5.222550 11.599601 4.647588 28 C 5.389966 4.840274 6.571125 12.929731 5.466856 29 C 6.083120 5.309312 7.227447 13.990066 6.150524 30 C 5.843926 5.269011 6.685740 13.817506 6.095149 31 C 4.859051 4.763398 5.349150 12.575038 5.355973 32 H 2.099207 2.151594 6.380485 9.735674 1.080589 33 H 3.230348 2.149850 6.130046 12.292428 3.149119 34 H 3.184533 4.939154 1.996286 8.188131 4.300784 35 H 5.108035 6.107517 3.321352 10.945044 6.144378 36 H 6.957265 8.965098 3.350487 7.704955 8.263784 37 H 6.952146 9.151482 4.067918 5.637019 8.172962 38 H 8.139193 10.377369 5.836366 3.485727 9.203268 39 H 6.652217 8.716493 4.893915 3.488759 7.522165 40 H 5.146860 7.227919 2.520391 5.649502 6.236753 41 H 4.117551 4.374752 4.992363 10.825832 4.447750 42 H 7.020237 6.016812 8.302769 15.001204 6.959641 43 H 6.640601 5.952165 7.431855 14.707592 6.870600 44 H 3.261988 3.974659 4.036349 10.907608 4.128459 45 H 2.514255 4.194641 2.729284 9.137443 3.750337 46 H 5.575812 6.859398 2.970286 9.616393 6.573424 47 H 6.619098 7.851086 3.465968 10.531817 7.694372 48 H 6.029980 6.829786 4.171013 11.311889 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956443 2.519248 1.506547 2.483372 17 C 7.214471 4.761987 4.812059 3.914129 4.678566 18 C 6.674039 4.354091 4.270816 3.670322 4.345711 19 C 10.400510 8.933176 8.942118 8.924770 9.257280 20 C 7.397383 5.332080 5.290031 4.937467 5.477216 21 C 8.384922 6.363238 6.525756 6.143770 6.767202 22 C 9.270141 7.443631 7.596301 7.343458 7.881423 23 C 9.271430 7.635731 7.632742 7.538686 7.920483 24 C 8.389190 6.804438 6.612793 6.601529 6.860778 25 C 7.406386 5.607237 5.355512 5.238503 5.550050 26 C 3.204738 2.505950 1.524018 2.531182 3.008093 27 C 3.581215 3.566357 2.536461 3.624467 3.678045 28 C 4.212663 4.696450 3.806789 4.770070 4.688066 29 C 4.522282 5.052050 4.347542 5.121791 5.142006 30 C 4.224753 4.366845 3.843047 4.414747 4.684283 31 C 3.570039 3.090481 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180793 6.613881 7.562438 33 H 1.081539 2.859105 3.531497 4.813190 5.838039 34 H 4.318454 2.635006 1.931290 2.521940 3.087161 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138207 5.719104 5.870135 4.950114 5.679521 37 H 8.620140 6.508257 6.806807 6.303675 7.044456 38 H 10.108604 8.302758 8.556051 8.275101 8.863069 39 H 8.644013 7.270307 6.963187 7.082452 7.203616 40 H 6.853511 5.127545 4.644041 4.613838 4.771950 41 H 3.884466 3.816379 2.738217 3.875898 3.821545 42 H 5.345790 6.096884 5.430437 6.173878 6.111705 43 H 4.883270 5.043547 4.687996 5.084984 5.401483 44 H 2.742172 1.091383 2.188267 2.814223 4.237459 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991919 4.195689 2.767956 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539451 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761376 10.327933 6.781750 27 C 4.888407 7.255707 6.591165 10.609835 7.425905 28 C 6.138535 8.540382 7.941088 11.958265 8.807421 29 C 6.574914 8.973691 8.563276 12.979133 9.578881 30 C 5.853506 8.176278 7.947072 12.757363 9.094503 31 C 4.505101 6.810736 6.585069 11.495752 7.753088 32 H 6.788918 8.019774 7.120554 8.983487 7.223186 33 H 5.690462 7.598458 7.197693 11.301045 8.072316 34 H 2.504684 4.260987 3.244876 7.134561 3.842408 35 H 2.120529 4.257472 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817789 2.736319 2.724473 4.588994 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405574 40 H 3.774801 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879730 6.994635 42 H 7.640292 10.040522 9.641592 14.004920 10.652592 43 H 6.486262 8.714656 8.629119 13.629438 9.850482 44 H 3.346443 5.072551 4.942847 9.818255 6.063564 45 H 2.568048 3.920113 3.501867 8.053050 4.426052 46 H 2.756481 4.792956 4.176458 8.557161 5.071393 47 H 2.695910 4.495565 4.397023 9.427601 5.582290 48 H 3.437557 5.712121 5.400465 10.232187 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090375 9.055531 7.963839 6.747996 27 C 8.745401 9.665197 9.434396 8.229442 7.135675 28 C 10.127241 11.051315 10.803431 9.580456 8.506770 29 C 10.857427 11.880528 11.761686 10.597288 9.443595 30 C 10.304821 11.424992 11.467213 10.398932 9.160056 31 C 8.941149 10.082204 10.179489 9.159744 7.891879 32 H 8.018130 8.471287 8.183275 7.399727 6.885496 33 H 9.083754 10.056189 10.119599 9.224200 8.159514 34 H 5.164901 6.049797 5.881157 4.765439 3.585584 35 H 6.797232 8.069103 8.395335 7.546509 6.170296 36 H 2.925418 4.245398 5.260434 5.277684 4.281519 37 H 1.084764 2.136121 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335568 9.140750 8.776173 7.516134 6.523520 42 H 11.936921 12.950532 12.805817 11.622186 10.488545 43 H 11.010289 12.182485 12.310677 11.291789 10.020973 44 H 7.008329 8.169271 8.490662 7.734531 6.499933 45 H 5.359760 6.452237 6.740486 6.028852 4.845834 46 H 6.428541 7.414048 7.283375 6.127363 4.895880 47 H 6.782574 7.935645 8.076641 7.110029 5.797898 48 H 7.827482 8.928380 8.918390 7.807354 6.525331 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476040 6.264515 7.038960 7.092963 33 H 3.034787 3.512278 3.880232 3.869214 3.431273 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063753 36 H 7.287581 8.329534 9.607633 10.007331 9.163345 37 H 8.326107 9.169412 10.532892 11.146674 10.470427 38 H 10.063557 10.683270 12.069439 12.867071 12.364922 39 H 8.202691 8.286504 9.589972 10.701469 10.643126 40 H 5.939793 6.211904 7.563694 8.552709 8.362267 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027791 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349247 3.698022 4.806162 5.522566 5.295055 47 H 4.008992 4.733382 5.660670 5.994462 5.439579 48 H 2.668672 3.179044 3.942079 4.286191 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978150 4.163943 0.000000 34 H 4.435483 4.928646 4.897658 0.000000 35 H 2.794233 7.125437 4.732064 3.525413 0.000000 36 H 7.802126 8.839835 8.525049 5.301010 5.200431 37 H 9.088651 8.481707 9.249777 5.693079 6.803284 38 H 11.008786 9.237523 10.896752 7.073187 8.938341 39 H 9.476059 7.437577 9.508730 5.044919 8.090182 40 H 7.150032 6.496101 7.571647 2.796116 5.628843 41 H 3.371672 5.128921 4.093392 3.183356 4.515383 42 H 3.388311 7.799579 4.631028 6.936517 6.026701 43 H 2.134222 7.888155 3.953950 6.557564 4.531530 44 H 2.794353 5.163903 2.704167 3.625318 2.586073 45 H 4.097226 4.597397 3.802840 2.518764 3.093422 46 H 4.291464 7.307739 6.166822 2.638704 3.062679 47 H 4.444621 8.538647 6.761849 3.911810 2.516202 48 H 3.115899 7.775872 5.644760 3.736525 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872407 10.181838 7.468403 5.552258 42 H 11.069563 12.229786 13.941317 11.687604 9.578411 43 H 9.649591 11.089923 13.089014 11.590445 9.267717 44 H 5.959307 7.005684 8.971319 8.263997 6.072758 45 H 4.826630 5.466972 7.273220 6.602171 4.538038 46 H 5.805936 6.864298 8.441838 6.355382 4.010018 47 H 5.389048 6.971809 8.869951 7.526400 5.130863 48 H 6.710904 8.106940 9.920520 8.073301 5.681897 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500020 0.000000 45 H 4.551778 7.167041 6.063527 1.778650 0.000000 46 H 3.526542 6.486296 6.131784 4.755636 4.373539 47 H 4.898588 6.915767 6.024326 4.920832 4.846718 48 H 3.518231 5.189461 4.628735 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457558885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000043 0.000014 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3498 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1313. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 -0.000003735 -0.000001755 2 9 -0.000001017 -0.000001521 -0.000000398 3 9 0.000001560 0.000003762 0.000001291 4 8 0.000000669 0.000001109 0.000000192 5 7 -0.000002599 0.000000923 0.000001261 6 7 -0.000002410 0.000001579 0.000001607 7 7 -0.000003399 0.000002502 0.000002498 8 7 0.000000754 -0.000001034 -0.000000548 9 7 0.000001147 0.000001367 0.000000215 10 6 -0.000003309 0.000003009 0.000002178 11 6 -0.000002859 0.000001714 0.000001848 12 6 -0.000001707 -0.000000476 0.000000312 13 6 -0.000000256 0.000000088 0.000000075 14 6 0.000000781 -0.000001351 -0.000000908 15 6 0.000002442 -0.000000963 -0.000001163 16 6 0.000000559 -0.000001883 -0.000001130 17 6 0.000000161 -0.000003427 -0.000001712 18 6 0.000000405 -0.000001992 -0.000000995 19 6 0.000001305 0.000000516 0.000000200 20 6 0.000000553 -0.000001272 -0.000000744 21 6 -0.000000040 -0.000001963 -0.000001170 22 6 0.000000099 -0.000001302 -0.000000663 23 6 0.000000768 0.000000146 -0.000000386 24 6 0.000001535 0.000000769 -0.000000118 25 6 0.000001131 0.000000192 -0.000000295 26 6 0.000000085 0.000000492 0.000000379 27 6 0.000001047 0.000001877 0.000000479 28 6 0.000000823 0.000002528 0.000000877 29 6 0.000000451 0.000001622 0.000000693 30 6 -0.000000162 0.000000285 0.000000161 31 6 -0.000000707 0.000000007 -0.000000024 32 1 -0.000003519 0.000003565 0.000002769 33 1 -0.000003132 0.000001156 0.000001468 34 1 0.000000576 0.000000656 0.000000257 35 1 0.000000209 -0.000002050 -0.000001064 36 1 -0.000000145 -0.000004194 -0.000001991 37 1 -0.000000641 -0.000003026 -0.000001205 38 1 -0.000000318 -0.000001862 -0.000000720 39 1 0.000002080 0.000001829 0.000000227 40 1 0.000001794 0.000000646 -0.000000289 41 1 0.000001259 0.000002571 0.000000864 42 1 0.000000505 0.000002087 0.000000869 43 1 -0.000000675 -0.000000396 0.000000073 44 1 -0.000002331 -0.000001024 0.000000146 45 1 -0.000001816 -0.000000787 0.000000335 46 1 0.000002908 -0.000000187 -0.000001007 47 1 0.000002905 -0.000001942 -0.000001847 48 1 0.000002595 -0.000000608 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004194 RMS 0.000001586 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 0.000000092 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= 6.87D-11 DEPred=-1.41D-11 R=-4.86D+00 Trust test=-4.86D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.96901966D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29815 0.70185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.835550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962882 7.941651 6.658587 2 9 0 -2.021694 10.798232 2.891790 3 9 0 2.340147 9.548752 -0.065747 4 8 0 1.107774 8.410799 4.429552 5 7 0 1.137135 11.162241 5.060789 6 7 0 2.176258 10.890396 5.875294 7 7 0 2.718778 12.534253 4.423068 8 7 0 -0.480999 7.355517 6.489421 9 7 0 3.709341 4.232370 12.048024 10 6 0 3.097594 11.737386 5.457420 11 6 0 1.480004 12.138097 4.199635 12 6 0 -0.086310 10.389860 5.134539 13 6 0 -0.045584 9.171305 4.177167 14 6 0 -1.328660 8.303236 4.362003 15 6 0 -1.298339 7.074218 3.443591 16 6 0 -1.460461 7.856824 5.794842 17 6 0 -2.194800 7.253639 8.031955 18 6 0 -0.875206 7.013566 7.768233 19 6 0 2.936703 4.705302 11.327137 20 6 0 0.108121 6.427775 8.697542 21 6 0 -0.141879 6.379955 10.075011 22 6 0 0.780132 5.813308 10.940730 23 6 0 1.975536 5.291996 10.432138 24 6 0 2.241588 5.342750 9.059776 25 6 0 1.310168 5.908470 8.201744 26 6 0 0.055291 9.666600 2.739412 27 6 0 1.169641 9.361766 1.958927 28 6 0 1.256978 9.855262 0.666159 29 6 0 0.273911 10.652392 0.102192 30 6 0 -0.842610 10.962911 0.872033 31 6 0 -0.929582 10.468186 2.162363 32 1 0 4.074045 11.786655 5.917625 33 1 0 0.802456 12.521180 3.448700 34 1 0 0.991273 7.991001 5.300417 35 1 0 -2.195764 8.921230 4.114660 36 1 0 -2.751497 7.047812 8.933990 37 1 0 -1.055148 6.803890 10.478658 38 1 0 0.585960 5.779325 12.006701 39 1 0 3.170561 4.938194 8.674158 40 1 0 1.505569 5.945761 7.136348 41 1 0 1.963364 8.748338 2.365245 42 1 0 0.385675 11.017541 -0.911553 43 1 0 -1.644741 11.582302 0.488386 44 1 0 -0.932461 11.037362 4.898133 45 1 0 -0.174716 10.048367 6.167509 46 1 0 -0.408010 6.477760 3.652715 47 1 0 -2.184039 6.456673 3.607619 48 1 0 -1.277983 7.380601 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820233 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664647 4.225886 4.798061 0.000000 5 N 5.453008 3.849059 5.507445 2.823076 0.000000 6 N 5.976571 5.150979 6.092851 3.062716 1.347996 7 N 7.640078 5.275476 5.404261 4.426991 2.188767 8 N 2.555761 5.212387 7.465880 2.807290 4.376128 9 N 9.344697 12.640883 13.299701 9.070200 10.171569 10 C 7.251191 5.802721 5.989091 4.010247 2.081227 11 C 6.587552 3.970842 5.063402 3.752888 1.345897 12 C 4.073219 2.990384 5.799838 2.416510 1.448734 13 C 4.022452 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722814 3.833537 5.628263 2.923687 5.025813 16 C 1.735085 4.170680 7.187054 2.960867 4.267566 17 C 1.717396 6.246231 9.560652 5.022282 5.933531 18 C 2.539891 6.278362 8.839508 4.126894 5.347081 19 C 8.189898 11.526690 12.394059 8.040670 9.175927 20 C 3.985000 7.572567 9.566487 4.811178 6.058054 21 C 4.697756 8.640228 10.910394 6.128390 7.046174 22 C 6.072623 9.873456 11.727307 7.017817 7.956899 23 C 6.756355 10.156443 11.333953 6.819896 8.000880 24 C 6.293370 9.272643 10.048649 5.668989 7.146901 25 C 4.977361 7.950264 9.091970 4.531231 6.123533 26 C 5.238773 2.370164 3.619858 2.354003 2.965825 27 C 6.417263 3.621917 2.346136 2.648047 3.586685 28 C 7.574847 4.073366 1.342717 4.033840 4.586429 29 C 7.798157 3.615651 2.348522 4.944301 5.058932 30 C 6.863509 2.344520 3.606829 4.793037 4.637326 31 C 5.543799 1.354142 4.062138 3.677473 3.626831 32 H 8.053038 6.876823 6.619316 4.733871 3.122419 33 H 6.741901 3.354775 4.852953 4.236805 2.134843 34 H 4.181196 4.770744 5.748196 0.973760 3.183624 35 H 2.831892 2.246964 6.200328 3.357537 4.126197 36 H 2.453792 7.148877 10.638364 6.086186 6.859422 37 H 4.418925 8.628415 11.412571 6.622090 7.290723 38 H 6.772907 10.727110 12.768310 8.038043 8.804844 39 H 7.120562 9.733208 9.916288 5.859245 7.478637 40 H 4.917204 7.348764 8.096186 3.682580 5.626309 41 H 6.584180 4.512206 2.586957 2.259941 3.711541 42 H 8.830682 4.506544 2.587024 5.986981 6.021171 43 H 7.284450 2.556015 4.507961 5.759128 5.368627 44 H 4.099418 2.295436 6.129113 3.358713 2.079730 45 H 3.528920 3.834573 6.740002 2.710517 2.046093 46 H 4.207804 4.674341 5.550704 2.576376 5.129767 47 H 3.481402 4.403170 6.597183 3.915381 5.940056 48 H 4.618339 3.532674 4.883505 3.300185 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464699 6.428662 0.000000 9 N 9.207728 11.315584 7.629617 0.000000 10 C 1.319421 1.359553 5.750838 10.006776 0.000000 11 C 2.202126 1.319630 5.653470 11.360796 2.087867 12 C 2.432790 3.601824 3.346449 10.005895 3.472366 13 C 3.282604 4.360227 2.972069 10.022122 4.254808 14 C 4.611713 5.855509 2.478429 10.051285 5.708332 15 C 5.705191 6.848984 3.166110 10.353223 6.717505 16 C 4.736534 6.420759 1.301190 8.886271 5.995705 17 C 6.081393 8.065495 2.308009 7.753436 7.398760 18 C 5.284360 7.388155 1.381191 6.860739 6.590711 19 C 8.279871 10.440601 6.489054 1.157718 9.161314 20 C 5.670737 7.897832 2.466489 5.386494 6.901255 21 C 6.584486 8.831942 3.731378 4.830817 7.779357 22 C 7.306479 9.560825 4.876783 3.507953 8.398335 23 C 7.221301 9.439895 5.083079 2.596146 8.218874 24 C 6.396997 8.569976 4.250934 3.509539 7.389255 25 C 5.566154 7.756519 2.869543 4.833136 6.685991 26 C 3.978684 4.260551 4.437486 11.381265 4.575077 27 C 4.322952 4.305402 5.222549 11.599597 4.647583 28 C 5.389959 4.840270 6.571124 12.929728 5.466849 29 C 6.083114 5.309308 7.227446 13.990060 6.150518 30 C 5.843923 5.269008 6.685738 13.817496 6.095145 31 C 4.859049 4.763397 5.349146 12.575027 5.355970 32 H 2.099207 2.151593 6.380467 9.735606 1.080589 33 H 3.230348 2.149850 6.130034 12.292385 3.149119 34 H 3.184520 4.939146 1.996285 8.188126 4.300773 35 H 5.108035 6.107518 3.321351 10.945042 6.144378 36 H 6.957287 8.965119 3.350487 7.704956 8.263807 37 H 6.952156 9.151489 4.067918 5.637019 8.172973 38 H 8.139180 10.377354 5.836366 3.485726 9.203254 39 H 6.652141 8.716421 4.893916 3.488760 7.522084 40 H 5.146795 7.227863 2.520393 5.649503 6.236687 41 H 4.117545 4.374750 4.992363 10.825831 4.447745 42 H 7.020231 6.016807 8.302768 15.001198 6.959634 43 H 6.640598 5.952162 7.431852 14.707580 6.870596 44 H 3.261989 3.974659 4.036334 10.907574 4.128459 45 H 2.514256 4.194641 2.729264 9.137406 3.750337 46 H 5.575809 6.859399 2.970301 9.616422 6.573423 47 H 6.619096 7.851086 3.465985 10.531851 7.694371 48 H 6.029976 6.829785 4.171022 11.311911 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214485 4.761998 4.812065 3.914128 4.678559 18 C 6.674034 4.354085 4.270816 3.670323 4.345716 19 C 10.400467 8.933145 8.942108 8.924772 9.257302 20 C 7.397365 5.332065 5.290027 4.937469 5.477227 21 C 8.384912 6.363229 6.525755 6.143771 6.767210 22 C 9.270121 7.443615 7.596298 7.343460 7.881436 23 C 9.271394 7.635704 7.632734 7.538688 7.920502 24 C 8.389143 6.804404 6.612781 6.601532 6.860802 25 C 7.406348 5.607206 5.355501 5.238505 5.550072 26 C 3.204740 2.505950 1.524018 2.531182 3.008093 27 C 3.581217 3.566356 2.536460 3.624467 3.678046 28 C 4.212663 4.696449 3.806788 4.770070 4.688068 29 C 4.522281 5.052049 4.347541 5.121793 5.142008 30 C 4.224752 4.366844 3.843046 4.414748 4.684285 31 C 3.570040 3.090480 2.553975 3.112023 3.646443 32 H 3.131142 4.457894 5.180791 6.613879 7.562434 33 H 1.081539 2.859105 3.531500 4.813193 5.838044 34 H 4.318447 2.635000 1.931290 2.521943 3.087169 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138226 5.719120 5.870141 4.950113 5.679511 37 H 8.620145 6.508259 6.806811 6.303675 7.044458 38 H 10.108589 8.302746 8.556050 8.275102 8.863080 39 H 8.643954 7.270266 6.963171 7.082455 7.203644 40 H 6.853464 5.127508 4.644025 4.613842 4.771977 41 H 3.884468 3.816378 2.738217 3.875897 3.821546 42 H 5.345788 6.096883 5.430436 6.173879 6.111708 43 H 4.883268 5.043546 4.687996 5.084986 5.401486 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991922 4.195690 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236690 5.761376 10.327925 6.781747 27 C 4.888407 7.255710 6.591166 10.609832 7.425904 28 C 6.138535 8.540384 7.941089 11.958262 8.807421 29 C 6.574915 8.973695 8.563277 12.979128 9.578879 30 C 5.853508 8.176282 7.947072 12.757354 9.094500 31 C 4.505102 6.810741 6.585069 11.495742 7.753084 32 H 6.788917 8.019791 7.120549 8.983426 7.223163 33 H 5.690464 7.598470 7.197689 11.301006 8.072300 34 H 2.504687 4.260993 3.244879 7.134555 3.842407 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817788 2.736319 2.724472 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636389 2.673430 3.405574 40 H 3.774803 4.025592 2.684694 4.598869 2.150006 41 H 4.927424 7.185823 6.345013 9.879729 6.994636 42 H 7.640293 10.040525 9.641593 14.004916 10.652591 43 H 6.486264 8.714661 8.629119 13.629427 9.850478 44 H 3.346444 5.072563 4.942841 9.818223 6.063548 45 H 2.568050 3.920128 3.501860 8.053015 4.426032 46 H 2.756480 4.792948 4.176464 8.557189 5.071407 47 H 2.695911 4.495555 4.397031 9.427633 5.582307 48 H 3.437557 5.712115 5.400469 10.232207 6.522813 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090373 9.055525 7.963829 6.747988 27 C 8.745404 9.665198 9.434394 8.229436 7.135669 28 C 10.127243 11.051316 10.803428 9.580451 8.506765 29 C 10.857427 11.880527 11.761682 10.597282 9.443590 30 C 10.304819 11.424988 11.467206 10.398924 9.160049 31 C 8.941147 10.082199 10.179480 9.159734 7.891871 32 H 8.018122 8.471265 8.183224 7.399657 6.885440 33 H 9.083744 10.056170 10.119566 9.224160 8.159482 34 H 5.164905 6.049798 5.881153 4.765428 3.585573 35 H 6.797228 8.069100 8.395333 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140754 8.776173 7.516129 6.523515 42 H 11.936922 12.950531 12.805813 11.622180 10.488541 43 H 11.010285 12.182479 12.310668 11.291780 10.020966 44 H 7.008318 8.169252 8.490634 7.734498 6.499905 45 H 5.359748 6.452217 6.740453 6.028812 4.845797 46 H 6.428552 7.414064 7.283399 6.127392 4.895906 47 H 6.782585 7.935663 8.076670 7.110065 5.797931 48 H 7.827489 8.928392 8.918408 7.807376 6.525350 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544912 5.476033 6.264507 7.038952 7.092957 33 H 3.034793 3.512284 3.880237 3.869218 3.431276 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020846 4.968500 5.019573 4.063755 36 H 7.287586 8.329538 9.607636 10.007335 9.163350 37 H 8.326110 9.169418 10.532898 11.146678 10.470428 38 H 10.063556 10.683273 12.069442 12.867071 12.364918 39 H 8.202678 8.286494 9.589964 10.701460 10.643115 40 H 5.939781 6.211894 7.563686 8.552702 8.362259 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349249 3.698025 4.806165 5.522570 5.295058 47 H 4.008992 4.733383 5.660671 5.994464 5.439581 48 H 2.668671 3.179044 3.942080 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928633 4.897655 0.000000 35 H 2.794235 7.125437 4.732067 3.525415 0.000000 36 H 7.802132 8.839859 8.525065 5.301017 5.200431 37 H 9.088652 8.481721 9.249779 5.693088 6.803280 38 H 11.008782 9.237510 10.896736 7.073191 8.938337 39 H 9.476046 7.437484 9.508680 5.044904 8.090182 40 H 7.150022 6.496030 7.571608 2.796096 5.628844 41 H 3.371672 5.128913 4.093399 3.183356 4.515383 42 H 3.388311 7.799570 4.631031 6.936517 6.026704 43 H 2.134222 7.888150 3.953950 6.557564 4.531533 44 H 2.794353 5.163904 2.704165 3.625313 2.586074 45 H 4.097226 4.597397 3.802839 2.518757 3.093422 46 H 4.291467 7.307736 6.166828 2.638714 3.062679 47 H 4.444622 8.538645 6.761852 3.911819 2.516202 48 H 3.115901 7.775867 5.644765 3.736531 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872416 10.181845 7.468394 5.552246 42 H 11.069567 12.229789 13.941317 11.687596 9.578404 43 H 9.649598 11.089922 13.089009 11.590434 9.267710 44 H 5.959323 7.005683 8.971303 8.263957 6.072725 45 H 4.826650 5.466974 7.273206 6.602124 4.537994 46 H 5.805925 6.864303 8.441853 6.355417 4.010051 47 H 5.389034 6.971810 8.869965 7.526442 5.130903 48 H 6.710896 8.106942 9.920529 8.073328 5.681920 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167039 6.063527 1.778651 0.000000 46 H 3.526545 6.486300 6.131788 4.755637 4.373540 47 H 4.898589 6.915769 6.024328 4.920832 4.846718 48 H 3.518229 5.189464 4.628738 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9462706079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000026 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 3588 3343. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000055 -0.000003680 -0.000001746 2 9 -0.000001089 -0.000001545 -0.000000374 3 9 0.000001582 0.000003781 0.000001280 4 8 0.000000558 0.000001128 0.000000375 5 7 -0.000002423 0.000000912 0.000001158 6 7 -0.000002606 0.000001779 0.000001652 7 7 -0.000003638 0.000002785 0.000002379 8 7 0.000000673 -0.000001226 -0.000000828 9 7 0.000001217 0.000001224 0.000000235 10 6 -0.000003113 0.000002664 0.000002410 11 6 -0.000003069 0.000001541 0.000001599 12 6 -0.000001735 -0.000000205 0.000000438 13 6 0.000000095 -0.000000067 0.000000005 14 6 0.000000685 -0.000001294 -0.000000848 15 6 0.000002387 -0.000001004 -0.000001276 16 6 0.000000459 -0.000001852 -0.000001067 17 6 0.000000037 -0.000003322 -0.000001551 18 6 0.000000422 -0.000001934 -0.000001053 19 6 0.000001006 0.000000771 -0.000000011 20 6 0.000000563 -0.000001265 -0.000000783 21 6 -0.000000035 -0.000001926 -0.000000822 22 6 0.000000054 -0.000001280 -0.000000609 23 6 0.000000904 0.000000035 -0.000000238 24 6 0.000001491 0.000000752 -0.000000219 25 6 0.000001376 0.000000058 -0.000000411 26 6 0.000000149 0.000000656 0.000000181 27 6 0.000000696 0.000001996 0.000000756 28 6 0.000001025 0.000002415 0.000000817 29 6 0.000000347 0.000001671 0.000000657 30 6 -0.000000335 0.000000299 0.000000252 31 6 -0.000000228 -0.000000307 0.000000031 32 1 -0.000003464 0.000003603 0.000002834 33 1 -0.000003016 0.000001072 0.000001539 34 1 0.000000625 0.000000719 0.000000090 35 1 0.000000252 -0.000002136 -0.000001066 36 1 -0.000000169 -0.000004202 -0.000001901 37 1 -0.000000639 -0.000002983 -0.000001206 38 1 -0.000000346 -0.000001835 -0.000000762 39 1 0.000002079 0.000001791 0.000000183 40 1 0.000001790 0.000000629 -0.000000259 41 1 0.000001228 0.000002632 0.000000833 42 1 0.000000520 0.000002091 0.000000793 43 1 -0.000000725 -0.000000390 0.000000034 44 1 -0.000002210 -0.000001117 0.000000240 45 1 -0.000001888 -0.000000721 0.000000219 46 1 0.000002902 -0.000000160 -0.000001000 47 1 0.000002967 -0.000001914 -0.000001849 48 1 0.000002585 -0.000000637 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004202 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000042 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -5.55D-11 DEPred=-3.84D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.19345586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68137 0.31863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 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0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 -0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.387389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962878 7.941662 6.658590 2 9 0 -2.021694 10.798229 2.891788 3 9 0 2.340150 9.548752 -0.065745 4 8 0 1.107776 8.410804 4.429555 5 7 0 1.137131 11.162247 5.060787 6 7 0 2.176254 10.890406 5.875293 7 7 0 2.718769 12.534264 4.423066 8 7 0 -0.480998 7.355515 6.489421 9 7 0 3.709336 4.232353 12.048020 10 6 0 3.097588 11.737399 5.457419 11 6 0 1.479997 12.138104 4.199633 12 6 0 -0.086312 10.389863 5.134538 13 6 0 -0.045582 9.171307 4.177168 14 6 0 -1.328657 8.303235 4.362003 15 6 0 -1.298332 7.074216 3.443594 16 6 0 -1.460459 7.856826 5.794843 17 6 0 -2.194797 7.253649 8.031958 18 6 0 -0.875204 7.013568 7.768234 19 6 0 2.936699 4.705288 11.327135 20 6 0 0.108122 6.427773 8.697543 21 6 0 -0.141874 6.379961 10.075012 22 6 0 0.780135 5.813310 10.940731 23 6 0 1.975534 5.291987 10.432136 24 6 0 2.241582 5.342734 9.059773 25 6 0 1.310163 5.908457 8.201743 26 6 0 0.055293 9.666600 2.739412 27 6 0 1.169643 9.361767 1.958929 28 6 0 1.256980 9.855261 0.666159 29 6 0 0.273912 10.652388 0.102190 30 6 0 -0.842610 10.962906 0.872031 31 6 0 -0.929582 10.468184 2.162362 32 1 0 4.074038 11.786672 5.917625 33 1 0 0.802448 12.521183 3.448697 34 1 0 0.991274 7.991003 5.300419 35 1 0 -2.195762 8.921228 4.114658 36 1 0 -2.751492 7.047826 8.933995 37 1 0 -1.055138 6.803905 10.478661 38 1 0 0.585967 5.779333 12.006702 39 1 0 3.170550 4.938169 8.674153 40 1 0 1.505561 5.945743 7.136345 41 1 0 1.963367 8.748341 2.365247 42 1 0 0.385675 11.017535 -0.911555 43 1 0 -1.644742 11.582295 0.488382 44 1 0 -0.932464 11.037362 4.898132 45 1 0 -0.174719 10.048371 6.167508 46 1 0 -0.408001 6.477761 3.652719 47 1 0 -2.184030 6.456669 3.607622 48 1 0 -1.277976 7.380598 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664646 4.225886 4.798062 0.000000 5 N 5.453001 3.849058 5.507446 2.823076 0.000000 6 N 5.976564 5.150978 6.092851 3.062716 1.347996 7 N 7.640071 5.275474 5.404264 4.426993 2.188767 8 N 2.555761 5.212388 7.465880 2.807291 4.376134 9 N 9.344697 12.640887 13.299702 9.070202 10.171582 10 C 7.251185 5.802720 5.989093 4.010248 2.081228 11 C 6.587544 3.970840 5.063404 3.752889 1.345897 12 C 4.073211 2.990384 5.799839 2.416510 1.448734 13 C 4.022450 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439742 3.839578 15 C 3.722819 3.833538 5.628262 2.923687 5.025812 16 C 1.735085 4.170679 7.187053 2.960867 4.267566 17 C 1.717396 6.246228 9.560651 5.022281 5.933527 18 C 2.539891 6.278361 8.839508 4.126894 5.347083 19 C 8.189898 11.526694 12.394060 8.040672 9.175940 20 C 3.985000 7.572568 9.566487 4.811178 6.058060 21 C 4.697756 8.640228 10.910392 6.128388 7.046174 22 C 6.072623 9.873457 11.727305 7.017815 7.956903 23 C 6.756355 10.156445 11.333953 6.819897 8.000891 24 C 6.293370 9.272648 10.048651 5.668994 7.146918 25 C 4.977360 7.950268 9.091973 4.531236 6.123549 26 C 5.238771 2.370164 3.619858 2.354003 2.965825 27 C 6.417262 3.621917 2.346136 2.648047 3.586686 28 C 7.574846 4.073366 1.342717 4.033840 4.586429 29 C 7.798155 3.615651 2.348522 4.944302 5.058932 30 C 6.863506 2.344520 3.606829 4.793038 4.637326 31 C 5.543796 1.354142 4.062138 3.677473 3.626830 32 H 8.053032 6.876821 6.619318 4.733872 3.122419 33 H 6.741892 3.354773 4.852956 4.236806 2.134843 34 H 4.181194 4.770744 5.748197 0.973760 3.183628 35 H 2.831891 2.246963 6.200327 3.357537 4.126197 36 H 2.453792 7.148874 10.638364 6.086185 6.859416 37 H 4.418925 8.628412 11.412566 6.622085 7.290716 38 H 6.772907 10.727110 12.768307 8.038040 8.804844 39 H 7.120561 9.733214 9.916293 5.859252 7.478660 40 H 4.917203 7.348770 8.096192 3.682590 5.626331 41 H 6.584179 4.512205 2.586957 2.259941 3.711542 42 H 8.830680 4.506544 2.587024 5.986981 6.021171 43 H 7.284446 2.556015 4.507962 5.759128 5.368626 44 H 4.099409 2.295435 6.129114 3.358713 2.079730 45 H 3.528912 3.834573 6.740002 2.710517 2.046094 46 H 4.207810 4.674341 5.550702 2.576376 5.129766 47 H 3.481410 4.403170 6.597182 3.915381 5.940056 48 H 4.618343 3.532675 4.883504 3.300185 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464706 6.428668 0.000000 9 N 9.207745 11.315603 7.629617 0.000000 10 C 1.319421 1.359553 5.750845 10.006796 0.000000 11 C 2.202126 1.319630 5.653476 11.360811 2.087867 12 C 2.432790 3.601824 3.346454 10.005903 3.472366 13 C 3.282604 4.360228 2.972071 10.022125 4.254808 14 C 4.611713 5.855510 2.478428 10.051284 5.708333 15 C 5.705192 6.848985 3.166106 10.353216 6.717505 16 C 4.736535 6.420759 1.301190 8.886270 5.995706 17 C 6.081389 8.065490 2.308009 7.753436 7.398757 18 C 5.284363 7.388158 1.381191 6.860739 6.590715 19 C 8.279887 10.440619 6.489054 1.157718 9.161333 20 C 5.670746 7.897839 2.466489 5.386493 6.901263 21 C 6.584487 8.831943 3.731377 4.830817 7.779359 22 C 7.306484 9.560830 4.876783 3.507953 8.398340 23 C 7.221316 9.439910 5.083079 2.596146 8.218890 24 C 6.397019 8.569999 4.250934 3.509539 7.389279 25 C 5.566175 7.756539 2.869543 4.833136 6.686013 26 C 3.978684 4.260551 4.437487 11.381267 4.575077 27 C 4.322952 4.305404 5.222549 11.599599 4.647584 28 C 5.389960 4.840272 6.571124 12.929729 5.466850 29 C 6.083114 5.309308 7.227446 13.990062 6.150518 30 C 5.843922 5.269007 6.685739 13.817499 6.095144 31 C 4.859048 4.763396 5.349147 12.575030 5.355969 32 H 2.099207 2.151594 6.380474 9.735629 1.080589 33 H 3.230348 2.149850 6.130038 12.292398 3.149119 34 H 3.184524 4.939151 1.996285 8.188128 4.300778 35 H 5.108035 6.107517 3.321351 10.945043 6.144378 36 H 6.957281 8.965113 3.350487 7.704956 8.263802 37 H 6.952149 9.151482 4.067917 5.637019 8.172966 38 H 8.139181 10.377355 5.836365 3.485727 9.203255 39 H 6.652170 8.716451 4.893916 3.488760 7.522116 40 H 5.146822 7.227889 2.520393 5.649503 6.236716 41 H 4.117546 4.374753 4.992363 10.825832 4.447747 42 H 7.020231 6.016808 8.302768 15.001200 6.959634 43 H 6.640597 5.952160 7.431853 14.707584 6.870595 44 H 3.261989 3.974659 4.036338 10.907583 4.128459 45 H 2.514256 4.194641 2.729269 9.137416 3.750337 46 H 5.575810 6.859400 2.970296 9.616413 6.573424 47 H 6.619097 7.851087 3.465979 10.531841 7.694372 48 H 6.029977 6.829786 4.171019 11.311905 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214480 4.761994 4.812063 3.914128 4.678561 18 C 6.674035 4.354086 4.270816 3.670323 4.345714 19 C 10.400481 8.933154 8.942111 8.924771 9.257296 20 C 7.397371 5.332069 5.290028 4.937468 5.477224 21 C 8.384912 6.363229 6.525753 6.143770 6.767208 22 C 9.270125 7.443617 7.596298 7.343459 7.881432 23 C 9.271406 7.635711 7.632736 7.538687 7.920496 24 C 8.389161 6.804416 6.612785 6.601532 6.860794 25 C 7.406364 5.607217 5.355505 5.238505 5.550065 26 C 3.204740 2.505950 1.524018 2.531182 3.008093 27 C 3.581218 3.566357 2.536460 3.624467 3.678045 28 C 4.212665 4.696450 3.806789 4.770070 4.688067 29 C 4.522282 5.052049 4.347542 5.121792 5.142007 30 C 4.224752 4.366844 3.843047 4.414747 4.684285 31 C 3.570039 3.090480 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180791 6.613880 7.562435 33 H 1.081539 2.859105 3.531500 4.813192 5.838043 34 H 4.318451 2.635002 1.931290 2.521943 3.087166 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138219 5.719114 5.870139 4.950114 5.679514 37 H 8.620138 6.508254 6.806807 6.303674 7.044458 38 H 10.108590 8.302746 8.556048 8.275101 8.863077 39 H 8.643978 7.270281 6.963177 7.082455 7.203635 40 H 6.853486 5.127523 4.644033 4.613842 4.771968 41 H 3.884470 3.816379 2.738217 3.875897 3.821545 42 H 5.345789 6.096883 5.430437 6.173879 6.111707 43 H 4.883267 5.043546 4.687996 5.084986 5.401485 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991923 4.195690 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327928 6.781748 27 C 4.888407 7.255709 6.591166 10.609833 7.425905 28 C 6.138535 8.540383 7.941089 11.958264 8.807421 29 C 6.574915 8.973693 8.563277 12.979130 9.578880 30 C 5.853507 8.176280 7.947071 12.757356 9.094501 31 C 4.505101 6.810739 6.585068 11.495745 7.753085 32 H 6.788919 8.019788 7.120553 8.983447 7.223173 33 H 5.690463 7.598465 7.197690 11.301018 8.072305 34 H 2.504686 4.260991 3.244878 7.134557 3.842408 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209214 6.600767 2.935604 37 H 4.817788 2.736320 2.724472 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185081 5.878844 4.636389 2.673430 3.405574 40 H 3.774803 4.025591 2.684693 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879730 6.994636 42 H 7.640293 10.040524 9.641593 14.004917 10.652592 43 H 6.486263 8.714659 8.629119 13.629430 9.850479 44 H 3.346443 5.072558 4.942842 9.818231 6.063551 45 H 2.568049 3.920123 3.501861 8.053024 4.426037 46 H 2.756480 4.792951 4.176462 8.557180 5.071403 47 H 2.695911 4.495559 4.397029 9.427624 5.582302 48 H 3.437557 5.712117 5.400468 10.232201 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040641 9.090372 9.055527 7.963833 6.747992 27 C 8.745402 9.665197 9.434395 8.229440 7.135673 28 C 10.127241 11.051315 10.803430 9.580454 8.506768 29 C 10.857426 11.880526 11.761683 10.597285 9.443593 30 C 10.304818 11.424988 11.467208 10.398928 9.160052 31 C 8.941146 10.082199 10.179483 9.159738 7.891874 32 H 8.018123 8.471271 8.183242 7.399684 6.885464 33 H 9.083744 10.056173 10.119576 9.224176 8.159495 34 H 5.164903 6.049797 5.881154 4.765433 3.585578 35 H 6.797229 8.069101 8.395333 7.546509 6.170296 36 H 2.925418 4.245398 5.260434 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335571 9.140753 8.776174 7.516132 6.523519 42 H 11.936921 12.950530 12.805814 11.622184 10.488544 43 H 11.010285 12.182479 12.310670 11.291784 10.020969 44 H 7.008317 8.169254 8.490641 7.734509 6.499915 45 H 5.359748 6.452220 6.740462 6.028825 4.845810 46 H 6.428549 7.414060 7.283392 6.127383 4.895898 47 H 6.782583 7.935659 8.076661 7.110053 5.797920 48 H 7.827487 8.928389 8.918403 7.807369 6.525344 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544912 5.476034 6.264508 7.038952 7.092957 33 H 3.034793 3.512286 3.880239 3.869219 3.431275 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968499 5.019572 4.063754 36 H 7.287584 8.329537 9.607635 10.007333 9.163348 37 H 8.326107 9.169414 10.532894 11.146674 10.470425 38 H 10.063555 10.683271 12.069440 12.867069 12.364917 39 H 8.202685 8.286500 9.589969 10.701465 10.643120 40 H 5.939788 6.211900 7.563692 8.552708 8.362264 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960302 4.027791 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349249 3.698024 4.806164 5.522569 5.295058 47 H 4.008992 4.733382 5.660670 5.994463 5.439581 48 H 2.668671 3.179043 3.942079 4.286193 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928638 4.897658 0.000000 35 H 2.794234 7.125437 4.732066 3.525414 0.000000 36 H 7.802129 8.839854 8.525059 5.301015 5.200431 37 H 9.088649 8.481713 9.249772 5.693083 6.803280 38 H 11.008781 9.237512 10.896736 7.073189 8.938338 39 H 9.476052 7.437522 9.508701 5.044911 8.090182 40 H 7.150028 6.496061 7.571627 2.796106 5.628845 41 H 3.371672 5.128915 4.093401 3.183356 4.515383 42 H 3.388311 7.799570 4.631032 6.936517 6.026702 43 H 2.134222 7.888149 3.953949 6.557564 4.531531 44 H 2.794353 5.163904 2.704164 3.625315 2.586074 45 H 4.097226 4.597398 3.802839 2.518759 3.093423 46 H 4.291466 7.307737 6.166828 2.638710 3.062679 47 H 4.444622 8.538646 6.761852 3.911816 2.516202 48 H 3.115901 7.775868 5.644765 3.736528 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872412 10.181842 7.468400 5.552254 42 H 11.069565 12.229785 13.941315 11.687601 9.578409 43 H 9.649595 11.089919 13.089008 11.590439 9.267715 44 H 5.959317 7.005678 8.971303 8.263971 6.072739 45 H 4.826643 5.466968 7.273206 6.602140 4.538011 46 H 5.805929 6.864302 8.441849 6.355405 4.010039 47 H 5.389039 6.971812 8.869962 7.526428 5.130889 48 H 6.710899 8.106942 9.920527 8.073319 5.681912 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526543 6.486299 6.131787 4.755636 4.373539 47 H 4.898588 6.915768 6.024328 4.920831 4.846718 48 H 3.518229 5.189463 4.628738 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460693832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000005 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2410 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000021 -0.000003688 -0.000001747 2 9 -0.000001061 -0.000001533 -0.000000389 3 9 0.000001588 0.000003772 0.000001268 4 8 0.000000597 0.000001096 0.000000323 5 7 -0.000002454 0.000000960 0.000001226 6 7 -0.000002560 0.000001708 0.000001636 7 7 -0.000003506 0.000002712 0.000002380 8 7 0.000000687 -0.000001095 -0.000000768 9 7 0.000001188 0.000001277 0.000000230 10 6 -0.000003234 0.000002757 0.000002339 11 6 -0.000003026 0.000001534 0.000001714 12 6 -0.000001723 -0.000000339 0.000000398 13 6 -0.000000055 0.000000066 0.000000020 14 6 0.000000746 -0.000001317 -0.000000848 15 6 0.000002412 -0.000000989 -0.000001229 16 6 0.000000513 -0.000001927 -0.000001058 17 6 0.000000034 -0.000003371 -0.000001616 18 6 0.000000416 -0.000001948 -0.000001054 19 6 0.000000935 0.000000794 -0.000000112 20 6 0.000000575 -0.000001262 -0.000000784 21 6 -0.000000029 -0.000001986 -0.000000878 22 6 0.000000233 -0.000001373 -0.000000696 23 6 0.000000918 0.000000035 -0.000000221 24 6 0.000001482 0.000000765 0.000000012 25 6 0.000001357 0.000000100 -0.000000367 26 6 0.000000142 0.000000578 0.000000242 27 6 0.000000820 0.000001951 0.000000655 28 6 0.000000909 0.000002462 0.000000879 29 6 0.000000412 0.000001650 0.000000647 30 6 -0.000000269 0.000000292 0.000000222 31 6 -0.000000399 -0.000000205 0.000000035 32 1 -0.000003476 0.000003596 0.000002805 33 1 -0.000003051 0.000001115 0.000001497 34 1 0.000000614 0.000000709 0.000000144 35 1 0.000000234 -0.000002099 -0.000001066 36 1 -0.000000166 -0.000004205 -0.000001928 37 1 -0.000000671 -0.000003007 -0.000001210 38 1 -0.000000358 -0.000001852 -0.000000785 39 1 0.000002056 0.000001840 0.000000192 40 1 0.000001790 0.000000654 -0.000000282 41 1 0.000001236 0.000002618 0.000000838 42 1 0.000000511 0.000002091 0.000000827 43 1 -0.000000711 -0.000000387 0.000000044 44 1 -0.000002249 -0.000001085 0.000000204 45 1 -0.000001851 -0.000000734 0.000000243 46 1 0.000002894 -0.000000163 -0.000001008 47 1 0.000002936 -0.000001931 -0.000001850 48 1 0.000002591 -0.000000633 -0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000036 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.18D-11 DEPred=-6.39D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.99126758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92784 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13497 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16036 A42 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 -0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 -0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 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0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.174816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962892 7.941627 6.658578 2 9 0 -2.021692 10.798243 2.891797 3 9 0 2.340139 9.548751 -0.065751 4 8 0 1.107767 8.410789 4.429545 5 7 0 1.137146 11.162228 5.060791 6 7 0 2.176267 10.890374 5.875295 7 7 0 2.718800 12.534226 4.423068 8 7 0 -0.481001 7.355523 6.489421 9 7 0 3.709352 4.232407 12.048033 10 6 0 3.097610 11.737357 5.457421 11 6 0 1.480022 12.138081 4.199637 12 6 0 -0.086304 10.389854 5.134540 13 6 0 -0.045587 9.171302 4.177165 14 6 0 -1.328667 8.303239 4.362002 15 6 0 -1.298355 7.074224 3.443587 16 6 0 -1.460466 7.856822 5.794840 17 6 0 -2.194809 7.253616 8.031946 18 6 0 -0.875211 7.013561 7.768230 19 6 0 2.936712 4.705331 11.327144 20 6 0 0.108120 6.427778 8.697541 21 6 0 -0.141892 6.379935 10.075007 22 6 0 0.780122 5.813297 10.940728 23 6 0 1.975542 5.292017 10.432142 24 6 0 2.241606 5.342793 9.059784 25 6 0 1.310182 5.908504 8.201750 26 6 0 0.055287 9.666600 2.739411 27 6 0 1.169634 9.361763 1.958924 28 6 0 1.256972 9.855264 0.666158 29 6 0 0.273908 10.652400 0.102194 30 6 0 -0.842610 10.962922 0.872039 31 6 0 -0.929583 10.468193 2.162367 32 1 0 4.074062 11.786618 5.917625 33 1 0 0.802477 12.521169 3.448702 34 1 0 0.991269 7.990996 5.300412 35 1 0 -2.195768 8.921238 4.114664 36 1 0 -2.751508 7.047780 8.933978 37 1 0 -1.055174 6.803846 10.478651 38 1 0 0.585940 5.779297 12.006697 39 1 0 3.170590 4.938261 8.674169 40 1 0 1.505594 5.945811 7.136355 41 1 0 1.963355 8.748331 2.365239 42 1 0 0.385672 11.017552 -0.911550 43 1 0 -1.644738 11.582318 0.488394 44 1 0 -0.932451 11.037362 4.898138 45 1 0 -0.174710 10.048359 6.167509 46 1 0 -0.408030 6.477759 3.652706 47 1 0 -2.184059 6.456684 3.607614 48 1 0 -1.278000 7.380610 2.395322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820244 0.000000 3 F 8.713299 5.416076 0.000000 4 O 4.664651 4.225887 4.798060 0.000000 5 N 5.453027 3.849062 5.507443 2.823075 0.000000 6 N 5.976588 5.150982 6.092851 3.062716 1.347997 7 N 7.640098 5.275481 5.404252 4.426986 2.188767 8 N 2.555761 5.212384 7.465880 2.807287 4.376116 9 N 9.344698 12.640875 13.299699 9.070197 10.171539 10 C 7.251209 5.802725 5.989088 4.010244 2.081228 11 C 6.587572 3.970846 5.063394 3.752884 1.345897 12 C 4.073237 2.990385 5.799836 2.416510 1.448735 13 C 4.022460 2.864279 4.882262 1.404387 2.478596 14 C 2.841780 2.977723 5.883573 2.439742 3.839578 15 C 3.722800 3.833537 5.628266 2.923687 5.025813 16 C 1.735085 4.170683 7.187054 2.960866 4.267566 17 C 1.717396 6.246237 9.560653 5.022285 5.933543 18 C 2.539891 6.278363 8.839509 4.126895 5.347078 19 C 8.189899 11.526683 12.394057 8.040667 9.175899 20 C 3.985000 7.572565 9.566487 4.811177 6.058041 21 C 4.697756 8.640231 10.910400 6.128397 7.046178 22 C 6.072623 9.873456 11.727312 7.017822 7.956896 23 C 6.756356 10.156437 11.333952 6.819893 8.000856 24 C 6.293372 9.272632 10.048640 5.668977 7.146859 25 C 4.977362 7.950254 9.091962 4.531217 6.123494 26 C 5.238779 2.370164 3.619858 2.354002 2.965826 27 C 6.417266 3.621917 2.346136 2.648046 3.586684 28 C 7.574850 4.073366 1.342718 4.033838 4.586427 29 C 7.798162 3.615651 2.348522 4.944300 5.058931 30 C 6.863516 2.344520 3.606829 4.793037 4.637327 31 C 5.543807 1.354142 4.062138 3.677472 3.626832 32 H 8.053054 6.876826 6.619314 4.733868 3.122419 33 H 6.741922 3.354780 4.852942 4.236801 2.134843 34 H 4.181201 4.770744 5.748196 0.973760 3.183616 35 H 2.831892 2.246965 6.200330 3.357537 4.126198 36 H 2.453791 7.148885 10.638366 6.086190 6.859438 37 H 4.418924 8.628425 11.412583 6.622104 7.290745 38 H 6.772906 10.727114 12.768320 8.038052 8.804850 39 H 7.120564 9.733191 9.916273 5.859226 7.478580 40 H 4.917206 7.348749 8.096170 3.682554 5.626253 41 H 6.584182 4.512206 2.586957 2.259939 3.711539 42 H 8.830687 4.506544 2.587024 5.986980 6.021171 43 H 7.284458 2.556015 4.507961 5.759128 5.368628 44 H 4.099441 2.295437 6.129111 3.358713 2.079731 45 H 3.528941 3.834574 6.740000 2.710517 2.046093 46 H 4.207790 4.674341 5.550707 2.576378 5.129768 47 H 3.481382 4.403168 6.597186 3.915382 5.940057 48 H 4.618328 3.532673 4.883507 3.300184 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464683 6.428648 0.000000 9 N 9.207690 11.315542 7.629618 0.000000 10 C 1.319421 1.359553 5.750822 10.006731 0.000000 11 C 2.202126 1.319630 5.653458 11.360762 2.087867 12 C 2.432790 3.601824 3.346439 10.005875 3.472366 13 C 3.282604 4.360225 2.972065 10.022116 4.254807 14 C 4.611712 5.855508 2.478430 10.051287 5.708330 15 C 5.705191 6.848982 3.166119 10.353239 6.717503 16 C 4.736532 6.420758 1.301190 8.886271 5.995703 17 C 6.081402 8.065507 2.308009 7.753437 7.398771 18 C 5.284354 7.388151 1.381192 6.860740 6.590705 19 C 8.279836 10.440562 6.489055 1.157718 9.161273 20 C 5.670720 7.897815 2.466489 5.386494 6.901236 21 C 6.584489 8.831946 3.731379 4.830817 7.779360 22 C 7.306473 9.560819 4.876784 3.507952 8.398327 23 C 7.221270 9.439862 5.083080 2.596146 8.218838 24 C 6.396944 8.569922 4.250933 3.509540 7.389196 25 C 5.566105 7.756471 2.869542 4.833137 6.685938 26 C 3.978686 4.260549 4.437483 11.381260 4.575078 27 C 4.322953 4.305397 5.222547 11.599594 4.647582 28 C 5.389960 4.840264 6.571123 12.929724 5.466848 29 C 6.083116 5.309305 7.227445 13.990055 6.150518 30 C 5.843925 5.269008 6.685737 13.817490 6.095146 31 C 4.859051 4.763398 5.349144 12.575020 5.355972 32 H 2.099207 2.151593 6.380451 9.735554 1.080589 33 H 3.230348 2.149849 6.130024 12.292355 3.149118 34 H 3.184510 4.939134 1.996283 8.188122 4.300761 35 H 5.108034 6.107518 3.321349 10.945041 6.144377 36 H 6.957301 8.965136 3.350487 7.704958 8.263822 37 H 6.952180 9.151515 4.067920 5.637018 8.172998 38 H 8.139185 10.377359 5.836367 3.485725 9.203259 39 H 6.652069 8.716345 4.893915 3.488760 7.522002 40 H 5.146725 7.227794 2.520391 5.649503 6.236613 41 H 4.117545 4.374742 4.992362 10.825829 4.447741 42 H 7.020233 6.016804 8.302768 15.001194 6.959634 43 H 6.640600 5.952164 7.431851 14.707574 6.870599 44 H 3.261989 3.974661 4.036326 10.907554 4.128460 45 H 2.514254 4.194641 2.729250 9.137384 3.750336 46 H 5.575811 6.859396 2.970311 9.616442 6.573422 47 H 6.619096 7.851084 3.465997 10.531874 7.694370 48 H 6.029976 6.829782 4.171029 11.311927 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336130 1.550191 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956445 2.519249 1.506547 2.483371 17 C 7.214497 4.762010 4.812069 3.914128 4.678552 18 C 6.674031 4.354084 4.270816 3.670324 4.345719 19 C 10.400436 8.933127 8.942103 8.924774 9.257317 20 C 7.397352 5.332056 5.290024 4.937470 5.477235 21 C 8.384916 6.363234 6.525760 6.143773 6.767213 22 C 9.270116 7.443614 7.596301 7.343462 7.881442 23 C 9.271367 7.635688 7.632729 7.538690 7.920515 24 C 8.389098 6.804375 6.612768 6.601533 6.860820 25 C 7.406307 5.607178 5.355488 5.238505 5.550089 26 C 3.204738 2.505950 1.524018 2.531182 3.008093 27 C 3.581211 3.566355 2.536460 3.624468 3.678047 28 C 4.212657 4.696447 3.806788 4.770071 4.688069 29 C 4.522278 5.052048 4.347541 5.121794 5.142010 30 C 4.224752 4.366844 3.843046 4.414749 4.684286 31 C 3.570041 3.090480 2.553974 3.112024 3.646443 32 H 3.131142 4.457894 5.180790 6.613877 7.562433 33 H 1.081539 2.859106 3.531498 4.813193 5.838042 34 H 4.318437 2.634995 1.931290 2.521946 3.087175 35 H 4.885359 2.765288 2.165576 1.093144 2.160361 36 H 8.138243 5.719134 5.870147 4.950112 5.679502 37 H 8.620168 6.508278 6.806823 6.303679 7.044457 38 H 10.108595 8.302751 8.556056 8.275104 8.863084 39 H 8.643892 7.270227 6.963152 7.082455 7.203666 40 H 6.853406 5.127467 4.644003 4.613841 4.772000 41 H 3.884460 3.816377 2.738217 3.875897 3.821547 42 H 5.345785 6.096882 5.430436 6.173881 6.111710 43 H 4.883270 5.043546 4.687996 5.084988 5.401487 44 H 2.742173 1.091383 2.188266 2.814224 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991921 4.195691 2.767959 2.164036 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787553 4.240165 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703030 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455155 2.420963 23 C 6.315769 5.196214 4.264614 1.438429 2.790350 24 C 5.539452 4.938570 3.764853 2.455698 2.420779 25 C 4.155195 3.758075 2.486973 3.723078 1.400146 26 C 3.861146 6.236693 5.761376 10.327921 6.781746 27 C 4.888407 7.255712 6.591167 10.609828 7.425903 28 C 6.138536 8.540386 7.941090 11.958259 8.807420 29 C 6.574917 8.973698 8.563278 12.979123 9.578879 30 C 5.853510 8.176286 7.947073 12.757348 9.094499 31 C 4.505103 6.810746 6.585069 11.495736 7.753083 32 H 6.788915 8.019800 7.120541 8.983378 7.223143 33 H 5.690466 7.598484 7.197688 11.300979 8.072290 34 H 2.504688 4.260997 3.244880 7.134552 3.842406 35 H 2.120529 4.257471 4.328007 9.804901 5.703333 36 H 3.489344 1.079789 2.209215 6.600769 2.935605 37 H 4.817790 2.736316 2.724472 4.588993 2.160331 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185080 5.878846 4.636389 2.673430 3.405573 40 H 3.774802 4.025595 2.684694 4.598869 2.150006 41 H 4.927424 7.185825 6.345014 9.879727 6.994635 42 H 7.640295 10.040528 9.641594 14.004912 10.652591 43 H 6.486266 8.714666 8.629121 13.629421 9.850477 44 H 3.346447 5.072576 4.942841 9.818205 6.063540 45 H 2.568051 3.920142 3.501858 8.052994 4.426021 46 H 2.756479 4.792940 4.176467 8.557207 5.071417 47 H 2.695911 4.495546 4.397035 9.427655 5.582319 48 H 3.437556 5.712109 5.400472 10.232221 6.522820 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416580 2.791422 2.407781 1.387012 0.000000 26 C 8.040647 9.090375 9.055521 7.963818 6.747977 27 C 8.745410 9.665202 9.434391 8.229426 7.135659 28 C 10.127249 11.051320 10.803426 9.580441 8.506756 29 C 10.857432 11.880530 11.761679 10.597272 9.443581 30 C 10.304824 11.424990 11.467201 10.398914 9.160039 31 C 8.941151 10.082201 10.179476 9.159723 7.891860 32 H 8.018124 8.471255 8.183183 7.399590 6.885382 33 H 9.083749 10.056167 10.119543 9.224121 8.159447 34 H 5.164912 6.049803 5.881150 4.765416 3.585559 35 H 6.797228 8.069099 8.395332 7.546507 6.170294 36 H 2.925416 4.245397 5.260437 5.277688 4.281522 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408234 3.875416 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335580 9.140760 8.776171 7.516119 6.523505 42 H 11.936927 12.950535 12.805810 11.622171 10.488533 43 H 11.010289 12.182481 12.310663 11.291770 10.020957 44 H 7.008322 8.169250 8.490619 7.734471 6.499880 45 H 5.359752 6.452214 6.740435 6.028780 4.845765 46 H 6.428557 7.414073 7.283416 6.127414 4.895927 47 H 6.782589 7.935671 8.076689 7.110093 5.797957 48 H 7.827493 8.928398 8.918420 7.807392 6.525364 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544914 5.476032 6.264506 7.038953 7.092960 33 H 3.034790 3.512276 3.880228 3.869211 3.431274 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741192 4.020847 4.968503 5.019576 4.063758 36 H 7.287590 8.329540 9.607639 10.007339 9.163356 37 H 8.326122 9.169430 10.532910 11.146689 10.470439 38 H 10.063563 10.683281 12.069450 12.867077 12.364923 39 H 8.202662 8.286478 9.589948 10.701445 10.643099 40 H 5.939762 6.211875 7.563669 8.552687 8.362244 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983136 4.909235 4.960300 4.027790 45 H 3.456949 4.471114 5.687870 6.111806 5.415212 46 H 3.349250 3.698027 4.806167 5.522572 5.295060 47 H 4.008991 4.733384 5.660672 5.994465 5.439581 48 H 2.668670 3.179044 3.942081 4.286195 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928622 4.897647 0.000000 35 H 2.794237 7.125436 4.732070 3.525416 0.000000 36 H 7.802137 8.839874 8.525084 5.301022 5.200430 37 H 9.088663 8.481747 9.249802 5.693102 6.803281 38 H 11.008787 9.237515 10.896743 7.073200 8.938337 39 H 9.476030 7.437392 9.508626 5.044885 8.090179 40 H 7.150006 6.495949 7.571558 2.796068 5.628842 41 H 3.371673 5.128910 4.093390 3.183356 4.515385 42 H 3.388312 7.799571 4.631024 6.936517 6.026707 43 H 2.134223 7.888153 3.953951 6.557564 4.531536 44 H 2.794352 5.163904 2.704168 3.625310 2.586074 45 H 4.097226 4.597396 3.802841 2.518751 3.093420 46 H 4.291468 7.307735 6.166826 2.638723 3.062679 47 H 4.444621 8.538643 6.761852 3.911827 2.516201 48 H 3.115900 7.775866 5.644762 3.736536 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307177 0.000000 38 H 4.710542 2.465336 0.000000 39 H 6.291964 4.959198 4.300407 0.000000 40 H 4.750652 4.297057 4.959205 2.480372 0.000000 41 H 8.262575 8.872429 10.181854 7.468377 5.552226 42 H 11.069571 12.229801 13.941324 11.687581 9.578390 43 H 9.649604 11.089933 13.089013 11.590418 9.267696 44 H 5.959340 7.005700 8.971308 8.263921 6.072690 45 H 4.826667 5.466994 7.273210 6.602082 4.537949 46 H 5.805914 6.864302 8.441859 6.355444 4.010079 47 H 5.389021 6.971804 8.869968 7.526477 5.130940 48 H 6.710888 8.106942 9.920534 8.073348 5.681939 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957375 4.500019 0.000000 45 H 4.551775 7.167038 6.063527 1.778651 0.000000 46 H 3.526547 6.486302 6.131789 4.755638 4.373541 47 H 4.898591 6.915770 6.024328 4.920832 4.846718 48 H 3.518231 5.189466 4.628739 4.444696 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363023 0.0722638 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9466961972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000013 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2765 401. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000102 -0.000003739 -0.000001712 2 9 -0.000001091 -0.000001600 -0.000000324 3 9 0.000001480 0.000003807 0.000001373 4 8 0.000000579 0.000001209 0.000000378 5 7 -0.000002401 0.000000673 0.000001168 6 7 -0.000002666 0.000001848 0.000001647 7 7 -0.000003865 0.000002861 0.000002566 8 7 0.000000837 -0.000001472 -0.000000822 9 7 0.000001317 0.000001153 0.000000282 10 6 -0.000002954 0.000002587 0.000002320 11 6 -0.000002966 0.000001663 0.000001364 12 6 -0.000001663 0.000000128 0.000000539 13 6 0.000000321 -0.000000443 0.000000153 14 6 0.000000619 -0.000001226 -0.000000833 15 6 0.000002286 -0.000001012 -0.000001349 16 6 0.000000212 -0.000001682 -0.000001085 17 6 0.000000083 -0.000003265 -0.000001477 18 6 0.000000345 -0.000001903 -0.000001014 19 6 0.000001047 0.000000738 0.000000116 20 6 0.000000460 -0.000001236 -0.000000773 21 6 -0.000000101 -0.000001800 -0.000000738 22 6 -0.000000327 -0.000001082 -0.000000441 23 6 0.000000995 -0.000000005 -0.000000299 24 6 0.000001529 0.000000737 -0.000000634 25 6 0.000001466 -0.000000045 -0.000000490 26 6 0.000000108 0.000000798 0.000000164 27 6 0.000000686 0.000002001 0.000000765 28 6 0.000001286 0.000002370 0.000000533 29 6 0.000000187 0.000001702 0.000000768 30 6 -0.000000341 0.000000297 0.000000247 31 6 -0.000000199 -0.000000288 -0.000000113 32 1 -0.000003480 0.000003581 0.000002872 33 1 -0.000003051 0.000001043 0.000001544 34 1 0.000000577 0.000000713 0.000000071 35 1 0.000000292 -0.000002172 -0.000001101 36 1 -0.000000156 -0.000004207 -0.000001888 37 1 -0.000000571 -0.000002972 -0.000001202 38 1 -0.000000349 -0.000001812 -0.000000685 39 1 0.000002131 0.000001728 0.000000153 40 1 0.000001805 0.000000584 -0.000000240 41 1 0.000001222 0.000002619 0.000000861 42 1 0.000000543 0.000002088 0.000000766 43 1 -0.000000720 -0.000000405 0.000000051 44 1 -0.000002204 -0.000001162 0.000000273 45 1 -0.000001997 -0.000000729 0.000000201 46 1 0.000002963 -0.000000172 -0.000000971 47 1 0.000003043 -0.000001864 -0.000001846 48 1 0.000002579 -0.000000633 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004207 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000127 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= 2.64D-11 DEPred=-1.17D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.85438789D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20721 0.79279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 -0.00000 2.78611 R32 2.71824 0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.877869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962880 7.941657 6.658589 2 9 0 -2.021694 10.798231 2.891788 3 9 0 2.340148 9.548750 -0.065746 4 8 0 1.107775 8.410802 4.429554 5 7 0 1.137134 11.162245 5.060787 6 7 0 2.176256 10.890402 5.875294 7 7 0 2.718776 12.534257 4.423065 8 7 0 -0.480998 7.355517 6.489422 9 7 0 3.709339 4.232360 12.048021 10 6 0 3.097592 11.737393 5.457420 11 6 0 1.480003 12.138099 4.199632 12 6 0 -0.086311 10.389862 5.134538 13 6 0 -0.045583 9.171307 4.177167 14 6 0 -1.328659 8.303237 4.362004 15 6 0 -1.298336 7.074218 3.443593 16 6 0 -1.460460 7.856826 5.794843 17 6 0 -2.194799 7.253644 8.031957 18 6 0 -0.875206 7.013568 7.768234 19 6 0 2.936701 4.705294 11.327135 20 6 0 0.108122 6.427774 8.697543 21 6 0 -0.141878 6.379953 10.075011 22 6 0 0.780131 5.813303 10.940730 23 6 0 1.975535 5.291991 10.432136 24 6 0 2.241588 5.342747 9.059775 25 6 0 1.310168 5.908469 8.201744 26 6 0 0.055292 9.666600 2.739412 27 6 0 1.169641 9.361766 1.958928 28 6 0 1.256979 9.855261 0.666159 29 6 0 0.273911 10.652389 0.102190 30 6 0 -0.842610 10.962907 0.872032 31 6 0 -0.929582 10.468185 2.162362 32 1 0 4.074042 11.786663 5.917626 33 1 0 0.802455 12.521179 3.448695 34 1 0 0.991273 7.991003 5.300419 35 1 0 -2.195763 8.921230 4.114660 36 1 0 -2.751495 7.047819 8.933993 37 1 0 -1.055147 6.803888 10.478659 38 1 0 0.585959 5.779318 12.006701 39 1 0 3.170560 4.938191 8.674156 40 1 0 1.505569 5.945762 7.136348 41 1 0 1.963365 8.748339 2.365247 42 1 0 0.385675 11.017536 -0.911555 43 1 0 -1.644741 11.582297 0.488383 44 1 0 -0.932462 11.037363 4.898132 45 1 0 -0.174717 10.048371 6.167508 46 1 0 -0.408007 6.477761 3.652718 47 1 0 -2.184036 6.456672 3.607622 48 1 0 -1.277981 7.380600 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820232 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664646 4.225886 4.798062 0.000000 5 N 5.453005 3.849059 5.507445 2.823075 0.000000 6 N 5.976568 5.150979 6.092852 3.062717 1.347996 7 N 7.640076 5.275476 5.404261 4.426991 2.188767 8 N 2.555761 5.212388 7.465880 2.807290 4.376131 9 N 9.344697 12.640886 13.299701 9.070201 10.171577 10 C 7.251189 5.802721 5.989093 4.010248 2.081228 11 C 6.587549 3.970841 5.063401 3.752887 1.345897 12 C 4.073216 2.990384 5.799839 2.416510 1.448734 13 C 4.022451 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722816 3.833537 5.628263 2.923687 5.025813 16 C 1.735085 4.170680 7.187053 2.960867 4.267566 17 C 1.717396 6.246230 9.560651 5.022282 5.933530 18 C 2.539891 6.278362 8.839508 4.126894 5.347083 19 C 8.189898 11.526693 12.394058 8.040671 9.175934 20 C 3.985000 7.572568 9.566486 4.811178 6.058058 21 C 4.697756 8.640231 10.910394 6.128390 7.046178 22 C 6.072623 9.873459 11.727307 7.017817 7.956906 23 C 6.756355 10.156445 11.333952 6.819896 8.000886 24 C 6.293370 9.272644 10.048647 5.668989 7.146906 25 C 4.977361 7.950265 9.091969 4.531231 6.123537 26 C 5.238773 2.370164 3.619858 2.354003 2.965825 27 C 6.417263 3.621917 2.346136 2.648047 3.586685 28 C 7.574847 4.073366 1.342717 4.033840 4.586429 29 C 7.798157 3.615651 2.348522 4.944301 5.058932 30 C 6.863509 2.344520 3.606829 4.793037 4.637326 31 C 5.543798 1.354142 4.062138 3.677473 3.626831 32 H 8.053035 6.876823 6.619319 4.733872 3.122419 33 H 6.741898 3.354775 4.852951 4.236804 2.134843 34 H 4.181195 4.770744 5.748196 0.973760 3.183626 35 H 2.831892 2.246963 6.200328 3.357537 4.126197 36 H 2.453792 7.148877 10.638364 6.086186 6.859421 37 H 4.418925 8.628418 11.412571 6.622090 7.290727 38 H 6.772907 10.727113 12.768311 8.038044 8.804851 39 H 7.120562 9.733208 9.916286 5.859245 7.478643 40 H 4.917204 7.348764 8.096184 3.682580 5.626312 41 H 6.584180 4.512205 2.586957 2.259941 3.711541 42 H 8.830681 4.506544 2.587024 5.986981 6.021172 43 H 7.284449 2.556015 4.507962 5.759128 5.368627 44 H 4.099415 2.295436 6.129113 3.358713 2.079730 45 H 3.528917 3.834573 6.740002 2.710517 2.046093 46 H 4.207806 4.674340 5.550703 2.576376 5.129767 47 H 3.481405 4.403170 6.597183 3.915382 5.940056 48 H 4.618340 3.532673 4.883505 3.300185 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464702 6.428665 0.000000 9 N 9.207737 11.315594 7.629617 0.000000 10 C 1.319421 1.359553 5.750841 10.006786 0.000000 11 C 2.202126 1.319630 5.653472 11.360804 2.087867 12 C 2.432790 3.601824 3.346452 10.005900 3.472366 13 C 3.282605 4.360227 2.972070 10.022124 4.254808 14 C 4.611713 5.855509 2.478429 10.051284 5.708332 15 C 5.705192 6.848984 3.166108 10.353219 6.717505 16 C 4.736534 6.420759 1.301190 8.886270 5.995705 17 C 6.081391 8.065494 2.308009 7.753436 7.398759 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279880 10.440610 6.489054 1.157718 9.161324 20 C 5.670742 7.897835 2.466489 5.386494 6.901259 21 C 6.584491 8.831948 3.731378 4.830817 7.779363 22 C 7.306486 9.560832 4.876783 3.507953 8.398342 23 C 7.221309 9.439903 5.083079 2.596146 8.218882 24 C 6.397004 8.569983 4.250933 3.509539 7.389262 25 C 5.566160 7.756524 2.869542 4.833136 6.685997 26 C 3.978685 4.260550 4.437486 11.381266 4.575078 27 C 4.322953 4.305402 5.222549 11.599597 4.647584 28 C 5.389961 4.840270 6.571124 12.929728 5.466851 29 C 6.083116 5.309308 7.227446 13.990061 6.150519 30 C 5.843923 5.269008 6.685738 13.817498 6.095145 31 C 4.859049 4.763397 5.349147 12.575029 5.355971 32 H 2.099207 2.151594 6.380470 9.735618 1.080589 33 H 3.230348 2.149850 6.130035 12.292392 3.149119 34 H 3.184522 4.939147 1.996285 8.188127 4.300775 35 H 5.108035 6.107517 3.321351 10.945042 6.144378 36 H 6.957285 8.965118 3.350487 7.704956 8.263805 37 H 6.952161 9.151494 4.067918 5.637019 8.172978 38 H 8.139187 10.377361 5.836366 3.485726 9.203262 39 H 6.652149 8.716427 4.893915 3.488760 7.522092 40 H 5.146800 7.227866 2.520392 5.649503 6.236692 41 H 4.117547 4.374750 4.992363 10.825831 4.447746 42 H 7.020233 6.016808 8.302768 15.001199 6.959635 43 H 6.640599 5.952162 7.431852 14.707582 6.870597 44 H 3.261989 3.974659 4.036337 10.907580 4.128459 45 H 2.514255 4.194641 2.729267 9.137412 3.750337 46 H 5.575810 6.859398 2.970299 9.616417 6.573423 47 H 6.619097 7.851086 3.465982 10.531845 7.694371 48 H 6.029978 6.829785 4.171021 11.311908 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214484 4.761998 4.812064 3.914128 4.678560 18 C 6.674035 4.354087 4.270816 3.670323 4.345715 19 C 10.400474 8.933151 8.942110 8.924772 9.257299 20 C 7.397369 5.332068 5.290027 4.937469 5.477225 21 C 8.384917 6.363234 6.525756 6.143771 6.767208 22 C 9.270127 7.443620 7.596300 7.343460 7.881433 23 C 9.271400 7.635709 7.632735 7.538688 7.920499 24 C 8.389148 6.804408 6.612781 6.601531 6.860798 25 C 7.406351 5.607209 5.355501 5.238504 5.550069 26 C 3.204739 2.505950 1.524018 2.531182 3.008093 27 C 3.581216 3.566356 2.536460 3.624467 3.678046 28 C 4.212662 4.696449 3.806789 4.770070 4.688067 29 C 4.522280 5.052049 4.347541 5.121792 5.142007 30 C 4.224752 4.366844 3.843046 4.414748 4.684285 31 C 3.570039 3.090480 2.553975 3.112023 3.646442 32 H 3.131142 4.457894 5.180791 6.613879 7.562435 33 H 1.081539 2.859105 3.531499 4.813192 5.838042 34 H 4.318448 2.635001 1.931290 2.521943 3.087168 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138224 5.719118 5.870141 4.950113 5.679512 37 H 8.620150 6.508263 6.806812 6.303676 7.044457 38 H 10.108597 8.302751 8.556052 8.275102 8.863077 39 H 8.643959 7.270270 6.963171 7.082454 7.203640 40 H 6.853466 5.127510 4.644024 4.613840 4.771974 41 H 3.884467 3.816378 2.738217 3.875897 3.821546 42 H 5.345788 6.096883 5.430437 6.173879 6.111707 43 H 4.883268 5.043546 4.687996 5.084986 5.401485 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991921 4.195690 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236689 5.761376 10.327926 6.781748 27 C 4.888407 7.255709 6.591166 10.609832 7.425905 28 C 6.138535 8.540384 7.941089 11.958262 8.807421 29 C 6.574915 8.973694 8.563277 12.979128 9.578880 30 C 5.853508 8.176282 7.947072 12.757355 9.094501 31 C 4.505102 6.810741 6.585069 11.495744 7.753085 32 H 6.788918 8.019790 7.120551 8.983436 7.223168 33 H 5.690464 7.598470 7.197690 11.301013 8.072303 34 H 2.504686 4.260992 3.244878 7.134556 3.842407 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736318 2.724472 4.588994 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673430 3.405574 40 H 3.774802 4.025593 2.684694 4.598869 2.150006 41 H 4.927424 7.185823 6.345013 9.879729 6.994635 42 H 7.640293 10.040525 9.641593 14.004916 10.652592 43 H 6.486263 8.714661 8.629119 13.629429 9.850479 44 H 3.346444 5.072562 4.942843 9.818228 6.063551 45 H 2.568050 3.920127 3.501862 8.053021 4.426036 46 H 2.756480 4.792949 4.176463 8.557184 5.071405 47 H 2.695910 4.495556 4.397029 9.427628 5.582304 48 H 3.437557 5.712115 5.400469 10.232204 6.522812 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040643 9.090374 9.055526 7.963830 6.747987 27 C 8.745405 9.665199 9.434394 8.229435 7.135668 28 C 10.127244 11.051317 10.803428 9.580450 8.506764 29 C 10.857428 11.880528 11.761682 10.597281 9.443589 30 C 10.304821 11.424990 11.467207 10.398924 9.160048 31 C 8.941148 10.082201 10.179482 9.159734 7.891871 32 H 8.018127 8.471272 8.183233 7.399665 6.885446 33 H 9.083749 10.056176 10.119572 9.224164 8.159484 34 H 5.164906 6.049799 5.881153 4.765428 3.585573 35 H 6.797229 8.069101 8.395333 7.546508 6.170295 36 H 2.925417 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140755 8.776172 7.516128 6.523514 42 H 11.936923 12.950532 12.805813 11.622180 10.488540 43 H 11.010287 12.182481 12.310669 11.291780 10.020966 44 H 7.008322 8.169257 8.490639 7.734502 6.499908 45 H 5.359753 6.452223 6.740459 6.028817 4.845801 46 H 6.428550 7.414061 7.283395 6.127388 4.895903 47 H 6.782582 7.935659 8.076665 7.110060 5.797926 48 H 7.827488 8.928390 8.918405 7.807373 6.525347 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476035 6.264509 7.038953 7.092958 33 H 3.034791 3.512282 3.880234 3.869216 3.431274 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019573 4.063755 36 H 7.287585 8.329537 9.607636 10.007334 9.163350 37 H 8.326112 9.169419 10.532899 11.146680 10.470430 38 H 10.063558 10.683274 12.069443 12.867072 12.364920 39 H 8.202678 8.286493 9.589963 10.701459 10.643114 40 H 5.939780 6.211892 7.563684 8.552701 8.362258 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349249 3.698024 4.806164 5.522569 5.295057 47 H 4.008992 4.733383 5.660670 5.994463 5.439580 48 H 2.668671 3.179044 3.942079 4.286193 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393485 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928635 4.897655 0.000000 35 H 2.794235 7.125437 4.732066 3.525414 0.000000 36 H 7.802131 8.839857 8.525064 5.301016 5.200431 37 H 9.088654 8.481725 9.249784 5.693089 6.803281 38 H 11.008784 9.237519 10.896743 7.073192 8.938339 39 H 9.476046 7.437494 9.508684 5.044904 8.090181 40 H 7.150021 6.496035 7.571609 2.796095 5.628843 41 H 3.371672 5.128915 4.093396 3.183356 4.515383 42 H 3.388311 7.799572 4.631029 6.936517 6.026703 43 H 2.134222 7.888151 3.953949 6.557564 4.531532 44 H 2.794353 5.163904 2.704166 3.625314 2.586074 45 H 4.097226 4.597397 3.802840 2.518758 3.093422 46 H 4.291466 7.307737 6.166826 2.638712 3.062679 47 H 4.444622 8.538645 6.761851 3.911818 2.516202 48 H 3.115900 7.775868 5.644763 3.736530 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872417 10.181845 7.468393 5.552245 42 H 11.069567 12.229791 13.941319 11.687595 9.578403 43 H 9.649597 11.089925 13.089012 11.590433 9.267709 44 H 5.959322 7.005687 8.971309 8.263961 6.072727 45 H 4.826648 5.466978 7.273212 6.602128 4.537997 46 H 5.805926 6.864301 8.441850 6.355412 4.010047 47 H 5.389035 6.971808 8.869961 7.526437 5.130899 48 H 6.710896 8.106941 9.920527 8.073324 5.681917 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526544 6.486299 6.131787 4.755637 4.373540 47 H 4.898589 6.915768 6.024327 4.920832 4.846718 48 H 3.518230 5.189463 4.628737 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461720185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2030 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000053 -0.000003697 -0.000001733 2 9 -0.000001079 -0.000001541 -0.000000368 3 9 0.000001561 0.000003779 0.000001295 4 8 0.000000598 0.000001139 0.000000312 5 7 -0.000002382 0.000000798 0.000001338 6 7 -0.000002674 0.000001808 0.000001509 7 7 -0.000003415 0.000002757 0.000002453 8 7 0.000000669 -0.000001155 -0.000000725 9 7 0.000001195 0.000001275 0.000000224 10 6 -0.000003205 0.000002722 0.000002341 11 6 -0.000003101 0.000001505 0.000001691 12 6 -0.000001627 -0.000000200 0.000000422 13 6 -0.000000030 -0.000000042 0.000000036 14 6 0.000000717 -0.000001288 -0.000000874 15 6 0.000002384 -0.000000986 -0.000001241 16 6 0.000000596 -0.000001934 -0.000000987 17 6 0.000000041 -0.000003362 -0.000001563 18 6 0.000000467 -0.000001910 -0.000001204 19 6 0.000001038 0.000000723 0.000000010 20 6 0.000000536 -0.000001266 -0.000000744 21 6 -0.000000057 -0.000001936 -0.000000887 22 6 0.000000096 -0.000001306 -0.000000640 23 6 0.000000913 0.000000043 -0.000000274 24 6 0.000001506 0.000000759 -0.000000127 25 6 0.000001340 0.000000091 -0.000000413 26 6 0.000000150 0.000000595 0.000000258 27 6 0.000000820 0.000001963 0.000000632 28 6 0.000000953 0.000002459 0.000000822 29 6 0.000000393 0.000001641 0.000000684 30 6 -0.000000262 0.000000298 0.000000192 31 6 -0.000000388 -0.000000204 0.000000004 32 1 -0.000003481 0.000003598 0.000002808 33 1 -0.000003091 0.000001133 0.000001454 34 1 0.000000595 0.000000689 0.000000157 35 1 0.000000238 -0.000002106 -0.000001080 36 1 -0.000000168 -0.000004204 -0.000001923 37 1 -0.000000647 -0.000003008 -0.000001209 38 1 -0.000000357 -0.000001850 -0.000000745 39 1 0.000002082 0.000001819 0.000000184 40 1 0.000001793 0.000000643 -0.000000262 41 1 0.000001234 0.000002612 0.000000846 42 1 0.000000514 0.000002090 0.000000822 43 1 -0.000000714 -0.000000388 0.000000049 44 1 -0.000002268 -0.000001094 0.000000207 45 1 -0.000001887 -0.000000740 0.000000232 46 1 0.000002915 -0.000000172 -0.000000997 47 1 0.000002956 -0.000001920 -0.000001850 48 1 0.000002588 -0.000000628 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004204 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000024 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -3.18D-12 DEPred=-5.88D-11 R= 5.42D-02 Trust test= 5.42D-02 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.93749757D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91226 0.08774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 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D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 -0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 0.00000 -0.00000 0.00000 -3.10955 D102 0.02514 0.00000 0.00000 -0.00000 0.00000 0.02514 D103 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 -0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 -0.00000 0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.872047D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962881 7.941655 6.658589 2 9 0 -2.021694 10.798231 2.891788 3 9 0 2.340148 9.548749 -0.065746 4 8 0 1.107774 8.410802 4.429554 5 7 0 1.137134 11.162244 5.060788 6 7 0 2.176255 10.890401 5.875297 7 7 0 2.718779 12.534254 4.423067 8 7 0 -0.480998 7.355518 6.489422 9 7 0 3.709341 4.232363 12.048021 10 6 0 3.097593 11.737390 5.457423 11 6 0 1.480006 12.138097 4.199632 12 6 0 -0.086311 10.389863 5.134537 13 6 0 -0.045584 9.171307 4.177167 14 6 0 -1.328660 8.303238 4.362004 15 6 0 -1.298339 7.074219 3.443593 16 6 0 -1.460460 7.856827 5.794844 17 6 0 -2.194799 7.253642 8.031957 18 6 0 -0.875206 7.013568 7.768234 19 6 0 2.936703 4.705297 11.327135 20 6 0 0.108122 6.427775 8.697543 21 6 0 -0.141879 6.379951 10.075011 22 6 0 0.780131 5.813302 10.940729 23 6 0 1.975536 5.291993 10.432136 24 6 0 2.241590 5.342751 9.059775 25 6 0 1.310169 5.908472 8.201744 26 6 0 0.055291 9.666600 2.739412 27 6 0 1.169641 9.361765 1.958928 28 6 0 1.256978 9.855260 0.666159 29 6 0 0.273911 10.652388 0.102190 30 6 0 -0.842610 10.962907 0.872031 31 6 0 -0.929582 10.468185 2.162362 32 1 0 4.074042 11.786660 5.917630 33 1 0 0.802460 12.521177 3.448694 34 1 0 0.991272 7.991003 5.300419 35 1 0 -2.195764 8.921232 4.114661 36 1 0 -2.751496 7.047815 8.933992 37 1 0 -1.055149 6.803884 10.478659 38 1 0 0.585958 5.779315 12.006700 39 1 0 3.170563 4.938197 8.674156 40 1 0 1.505572 5.945767 7.136348 41 1 0 1.963364 8.748339 2.365247 42 1 0 0.385675 11.017535 -0.911555 43 1 0 -1.644741 11.582297 0.488382 44 1 0 -0.932461 11.037365 4.898130 45 1 0 -0.174719 10.048372 6.167508 46 1 0 -0.408009 6.477762 3.652716 47 1 0 -2.184038 6.456674 3.607622 48 1 0 -1.277984 7.380602 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820234 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664647 4.225886 4.798061 0.000000 5 N 5.453007 3.849061 5.507446 2.823075 0.000000 6 N 5.976569 5.150980 6.092855 3.062717 1.347996 7 N 7.640078 5.275479 5.404261 4.426989 2.188767 8 N 2.555761 5.212388 7.465879 2.807290 4.376129 9 N 9.344697 12.640886 13.299699 9.070200 10.171574 10 C 7.251190 5.802724 5.989095 4.010247 2.081227 11 C 6.587552 3.970844 5.063400 3.752885 1.345897 12 C 4.073219 2.990384 5.799838 2.416510 1.448734 13 C 4.022452 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722814 3.833536 5.628263 2.923687 5.025812 16 C 1.735085 4.170681 7.187053 2.960866 4.267566 17 C 1.717396 6.246232 9.560651 5.022281 5.933531 18 C 2.539891 6.278363 8.839507 4.126894 5.347082 19 C 8.189898 11.526693 12.394057 8.040670 9.175931 20 C 3.985000 7.572569 9.566486 4.811177 6.058056 21 C 4.697756 8.640232 10.910394 6.128391 7.046179 22 C 6.072623 9.873460 11.727306 7.017817 7.956905 23 C 6.756355 10.156445 11.333951 6.819895 8.000884 24 C 6.293371 9.272644 10.048645 5.668988 7.146902 25 C 4.977361 7.950264 9.091967 4.531229 6.123533 26 C 5.238774 2.370164 3.619858 2.354003 2.965826 27 C 6.417263 3.621917 2.346136 2.648047 3.586686 28 C 7.574848 4.073366 1.342717 4.033840 4.586429 29 C 7.798158 3.615651 2.348522 4.944301 5.058933 30 C 6.863510 2.344520 3.606829 4.793037 4.637328 31 C 5.543800 1.354142 4.062138 3.677473 3.626832 32 H 8.053035 6.876825 6.619322 4.733871 3.122419 33 H 6.741902 3.354778 4.852948 4.236802 2.134843 34 H 4.181195 4.770744 5.748196 0.973760 3.183624 35 H 2.831892 2.246964 6.200329 3.357537 4.126197 36 H 2.453792 7.148879 10.638364 6.086185 6.859422 37 H 4.418925 8.628420 11.412572 6.622091 7.290729 38 H 6.772907 10.727115 12.768311 8.038044 8.804851 39 H 7.120562 9.733207 9.916283 5.859243 7.478637 40 H 4.917204 7.348763 8.096182 3.682577 5.626307 41 H 6.584180 4.512205 2.586957 2.259941 3.711541 42 H 8.830683 4.506544 2.587024 5.986981 6.021173 43 H 7.284451 2.556015 4.507961 5.759128 5.368629 44 H 4.099420 2.295436 6.129112 3.358713 2.079730 45 H 3.528919 3.834573 6.740002 2.710518 2.046093 46 H 4.207805 4.674339 5.550702 2.576377 5.129766 47 H 3.481403 4.403169 6.597183 3.915382 5.940056 48 H 4.618339 3.532672 4.883505 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464699 6.428662 0.000000 9 N 9.207733 11.315588 7.629617 0.000000 10 C 1.319421 1.359553 5.750838 10.006780 0.000000 11 C 2.202126 1.319630 5.653471 11.360799 2.087867 12 C 2.432790 3.601824 3.346451 10.005900 3.472366 13 C 3.282605 4.360227 2.972069 10.022124 4.254808 14 C 4.611713 5.855509 2.478429 10.051285 5.708332 15 C 5.705193 6.848984 3.166109 10.353220 6.717505 16 C 4.736533 6.420758 1.301190 8.886271 5.995704 17 C 6.081391 8.065494 2.308009 7.753436 7.398759 18 C 5.284360 7.388156 1.381191 6.860739 6.590711 19 C 8.279876 10.440604 6.489054 1.157718 9.161318 20 C 5.670739 7.897833 2.466489 5.386494 6.901255 21 C 6.584490 8.831947 3.731378 4.830817 7.779361 22 C 7.306484 9.560830 4.876783 3.507953 8.398339 23 C 7.221305 9.439898 5.083079 2.596146 8.218876 24 C 6.396999 8.569976 4.250933 3.509539 7.389255 25 C 5.566155 7.756517 2.869542 4.833136 6.685990 26 C 3.978687 4.260551 4.437486 11.381266 4.575079 27 C 4.322955 4.305402 5.222548 11.599596 4.647586 28 C 5.389963 4.840271 6.571123 12.929727 5.466853 29 C 6.083118 5.309310 7.227446 13.990060 6.150522 30 C 5.843926 5.269011 6.685738 13.817497 6.095148 31 C 4.859051 4.763399 5.349147 12.575028 5.355973 32 H 2.099207 2.151594 6.380467 9.735610 1.080589 33 H 3.230348 2.149850 6.130034 12.292389 3.149119 34 H 3.184521 4.939145 1.996284 8.188126 4.300773 35 H 5.108034 6.107518 3.321351 10.945042 6.144378 36 H 6.957284 8.965119 3.350487 7.704956 8.263805 37 H 6.952161 9.151496 4.067918 5.637019 8.172977 38 H 8.139186 10.377360 5.836366 3.485726 9.203260 39 H 6.652142 8.716418 4.893915 3.488760 7.522082 40 H 5.146793 7.227858 2.520392 5.649503 6.236683 41 H 4.117548 4.374749 4.992362 10.825829 4.447747 42 H 7.020235 6.016810 8.302768 15.001198 6.959639 43 H 6.640601 5.952165 7.431853 14.707582 6.870600 44 H 3.261988 3.974659 4.036338 10.907580 4.128459 45 H 2.514255 4.194641 2.729267 9.137413 3.750337 46 H 5.575811 6.859397 2.970300 9.616419 6.573423 47 H 6.619097 7.851086 3.465983 10.531847 7.694371 48 H 6.029978 6.829785 4.171022 11.311909 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956444 2.519248 1.506547 2.483372 17 C 7.214486 4.762000 4.812065 3.914128 4.678559 18 C 6.674035 4.354088 4.270816 3.670323 4.345715 19 C 10.400470 8.933150 8.942110 8.924772 9.257300 20 C 7.397367 5.332068 5.290027 4.937469 5.477226 21 C 8.384917 6.363235 6.525757 6.143771 6.767208 22 C 9.270126 7.443621 7.596300 7.343460 7.881434 23 C 9.271397 7.635709 7.632735 7.538688 7.920500 24 C 8.389143 6.804407 6.612780 6.601531 6.860800 25 C 7.406347 5.607208 5.355500 5.238504 5.550071 26 C 3.204739 2.505950 1.524018 2.531182 3.008093 27 C 3.581215 3.566356 2.536460 3.624467 3.678046 28 C 4.212662 4.696449 3.806789 4.770070 4.688067 29 C 4.522281 5.052049 4.347541 5.121792 5.142007 30 C 4.224754 4.366844 3.843046 4.414748 4.684284 31 C 3.570041 3.090480 2.553975 3.112023 3.646442 32 H 3.131142 4.457894 5.180792 6.613879 7.562435 33 H 1.081539 2.859105 3.531498 4.813192 5.838041 34 H 4.318446 2.635001 1.931290 2.521943 3.087168 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138227 5.719121 5.870141 4.950113 5.679511 37 H 8.620152 6.508266 6.806814 6.303676 7.044457 38 H 10.108597 8.302753 8.556053 8.275102 8.863078 39 H 8.643952 7.270267 6.963169 7.082454 7.203642 40 H 6.853459 5.127507 4.644023 4.613840 4.771976 41 H 3.884465 3.816378 2.738217 3.875897 3.821546 42 H 5.345789 6.096883 5.430437 6.173879 6.111707 43 H 4.883271 5.043546 4.687996 5.084986 5.401484 44 H 2.742172 1.091383 2.188267 2.814224 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991920 4.195690 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861146 6.236690 5.761376 10.327926 6.781748 27 C 4.888407 7.255709 6.591166 10.609831 7.425904 28 C 6.138535 8.540384 7.941089 11.958261 8.807420 29 C 6.574915 8.973695 8.563277 12.979127 9.578879 30 C 5.853508 8.176283 7.947072 12.757355 9.094501 31 C 4.505102 6.810742 6.585069 11.495743 7.753085 32 H 6.788916 8.019788 7.120548 8.983429 7.223163 33 H 5.690465 7.598473 7.197691 11.301010 8.072303 34 H 2.504686 4.260992 3.244878 7.134556 3.842407 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736318 2.724472 4.588994 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673430 3.405574 40 H 3.774802 4.025593 2.684694 4.598869 2.150006 41 H 4.927424 7.185822 6.345012 9.879728 6.994635 42 H 7.640293 10.040525 9.641593 14.004915 10.652591 43 H 6.486264 8.714662 8.629120 13.629429 9.850479 44 H 3.346446 5.072566 4.942845 9.818229 6.063552 45 H 2.568050 3.920129 3.501863 8.053022 4.426037 46 H 2.756480 4.792948 4.176463 8.557186 5.071406 47 H 2.695910 4.495554 4.397029 9.427629 5.582305 48 H 3.437557 5.712115 5.400469 10.232205 6.522812 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040644 9.090374 9.055525 7.963828 6.747986 27 C 8.745405 9.665199 9.434393 8.229434 7.135667 28 C 10.127244 11.051317 10.803427 9.580448 8.506763 29 C 10.857429 11.880528 11.761682 10.597280 9.443588 30 C 10.304822 11.424990 11.467207 10.398923 9.160047 31 C 8.941149 10.082202 10.179482 9.159733 7.891870 32 H 8.018124 8.471268 8.183226 7.399656 6.885438 33 H 9.083750 10.056176 10.119569 9.224160 8.159481 34 H 5.164906 6.049799 5.881153 4.765427 3.585571 35 H 6.797229 8.069101 8.395333 7.546508 6.170295 36 H 2.925417 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335573 9.140754 8.776171 7.516126 6.523512 42 H 11.936924 12.950533 12.805813 11.622178 10.488539 43 H 11.010288 12.182482 12.310669 11.291779 10.020965 44 H 7.008325 8.169260 8.490640 7.734501 6.499907 45 H 5.359755 6.452224 6.740460 6.028816 4.845800 46 H 6.428550 7.414062 7.283397 6.127390 4.895905 47 H 6.782582 7.935659 8.076666 7.110062 5.797928 48 H 7.827488 8.928390 8.918406 7.807374 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476037 6.264512 7.038957 7.092962 33 H 3.034790 3.512279 3.880232 3.869215 3.431275 34 H 3.200381 3.616125 5.002241 5.883805 5.639677 35 H 2.741192 4.020846 4.968501 5.019573 4.063756 36 H 7.287586 8.329538 9.607636 10.007335 9.163351 37 H 8.326113 9.169420 10.532900 11.146681 10.470432 38 H 10.063559 10.683274 12.069443 12.867073 12.364921 39 H 8.202676 8.286491 9.589960 10.701457 10.643112 40 H 5.939778 6.211890 7.563682 8.552698 8.362256 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909236 4.960301 4.027790 45 H 3.456949 4.471116 5.687872 6.111807 5.415212 46 H 3.349248 3.698023 4.806163 5.522568 5.295056 47 H 4.008991 4.733383 5.660670 5.994463 5.439580 48 H 2.668671 3.179044 3.942080 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928634 4.897653 0.000000 35 H 2.794235 7.125437 4.732068 3.525414 0.000000 36 H 7.802133 8.839856 8.525068 5.301016 5.200431 37 H 9.088656 8.481724 9.249787 5.693089 6.803281 38 H 11.008785 9.237515 10.896744 7.073192 8.938339 39 H 9.476045 7.437483 9.508678 5.044902 8.090181 40 H 7.150020 6.496025 7.571604 2.796093 5.628843 41 H 3.371672 5.128917 4.093393 3.183356 4.515384 42 H 3.388311 7.799576 4.631028 6.936517 6.026704 43 H 2.134222 7.888154 3.953951 6.557564 4.531533 44 H 2.794352 5.163904 2.704166 3.625314 2.586074 45 H 4.097225 4.597397 3.802840 2.518758 3.093420 46 H 4.291465 7.307736 6.166824 2.638713 3.062679 47 H 4.444621 8.538645 6.761851 3.911818 2.516202 48 H 3.115899 7.775869 5.644762 3.736531 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872417 10.181845 7.468390 5.552242 42 H 11.069567 12.229792 13.941319 11.687593 9.578400 43 H 9.649599 11.089927 13.089013 11.590432 9.267707 44 H 5.959326 7.005691 8.971312 8.263959 6.072726 45 H 4.826650 5.466981 7.273214 6.602127 4.537995 46 H 5.805925 6.864301 8.441850 6.355415 4.010050 47 H 5.389033 6.971807 8.869961 7.526439 5.130902 48 H 6.710895 8.106941 9.920528 8.073326 5.681919 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957376 4.500019 0.000000 45 H 4.551777 7.167039 6.063527 1.778651 0.000000 46 H 3.526543 6.486297 6.131786 4.755637 4.373540 47 H 4.898589 6.915768 6.024327 4.920832 4.846718 48 H 3.518231 5.189463 4.628736 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461706683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3120. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3588 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1107 589. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 1 cycles NFock= 1 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 0.000000167 -0.000003620 -0.000001743 2 9 -0.000001042 -0.000001569 -0.000000386 3 9 0.000001580 0.000003801 0.000001275 4 8 0.000000597 0.000001118 0.000000355 5 7 -0.000002526 0.000001010 0.000001067 6 7 -0.000002322 0.000001555 0.000001673 7 7 -0.000003891 0.000002798 0.000002407 8 7 0.000000727 -0.000001341 -0.000000863 9 7 0.000001204 0.000001160 0.000000264 10 6 -0.000003111 0.000002762 0.000002291 11 6 -0.000002978 0.000001683 0.000001676 12 6 -0.000001787 -0.000000342 0.000000435 13 6 0.000000051 -0.000000049 0.000000040 14 6 0.000000706 -0.000001335 -0.000000832 15 6 0.000002414 -0.000001007 -0.000001256 16 6 0.000000294 -0.000001780 -0.000001186 17 6 0.000000072 -0.000003256 -0.000001595 18 6 0.000000338 -0.000001984 -0.000000842 19 6 0.000000887 0.000000891 -0.000000154 20 6 0.000000572 -0.000001244 -0.000000815 21 6 0.000000013 -0.000001863 -0.000000827 22 6 0.000000199 -0.000001256 -0.000000647 23 6 0.000000959 0.000000005 -0.000000196 24 6 0.000001427 0.000000660 -0.000000096 25 6 0.000001366 -0.000000016 -0.000000373 26 6 0.000000115 0.000000655 0.000000190 27 6 0.000000768 0.000001969 0.000000735 28 6 0.000001033 0.000002412 0.000000812 29 6 0.000000326 0.000001693 0.000000657 30 6 -0.000000322 0.000000278 0.000000275 31 6 -0.000000340 -0.000000237 0.000000005 32 1 -0.000003467 0.000003591 0.000002813 33 1 -0.000003019 0.000001065 0.000001611 34 1 0.000000627 0.000000726 0.000000101 35 1 0.000000253 -0.000002131 -0.000001068 36 1 -0.000000152 -0.000004181 -0.000001913 37 1 -0.000000625 -0.000002939 -0.000001204 38 1 -0.000000335 -0.000001792 -0.000000780 39 1 0.000002029 0.000001763 0.000000178 40 1 0.000001771 0.000000595 -0.000000294 41 1 0.000001238 0.000002626 0.000000838 42 1 0.000000522 0.000002095 0.000000802 43 1 -0.000000711 -0.000000399 0.000000042 44 1 -0.000002232 -0.000001114 0.000000243 45 1 -0.000001853 -0.000000737 0.000000251 46 1 0.000002900 -0.000000156 -0.000000995 47 1 0.000002958 -0.000001921 -0.000001855 48 1 0.000002598 -0.000000642 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004181 RMS 0.000001579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000743 RMS 0.000000155 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 Trust test= 0.00D+00 RLast= 7.59D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-6.01860143D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06922 0.93078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 -0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 -0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 -0.00000 0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 0.00000 1.90593 A26 1.92520 0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 0.00000 1.91664 A34 1.92512 0.00000 -0.00000 0.00000 -0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 -0.00000 0.00000 0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 0.00000 2.13498 A41 2.16035 0.00000 -0.00000 0.00000 -0.00000 2.16035 A42 1.92605 0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 0.00000 -0.00000 2.24644 A45 1.99399 0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 0.00000 -0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10540 0.00000 -0.00000 0.00000 -0.00000 2.10540 A52 2.09766 -0.00000 -0.00000 0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 -0.00000 0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 0.00000 -0.00000 0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 -0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 -0.00000 0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 -0.00000 0.00000 2.04701 A69 2.08803 0.00000 -0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 -0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 -0.00000 0.00000 2.07351 A74 2.14072 -0.00000 -0.00000 0.00000 -0.00000 2.14072 A75 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 -0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 0.00000 0.00000 -0.00000 0.00000 2.12395 A78 2.07865 -0.00000 -0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 -0.00000 0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 -0.00000 0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 0.00000 3.14268 D1 -0.00054 0.00000 -0.00000 0.00000 0.00000 -0.00054 D2 3.12135 0.00000 0.00000 -0.00000 0.00000 3.12135 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 -0.00000 0.00000 -3.11142 D5 1.21176 -0.00000 -0.00000 -0.00000 -0.00000 1.21176 D6 -0.90989 0.00000 -0.00000 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D116 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.087342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962880 7.941656 6.658589 2 9 0 -2.021693 10.798231 2.891789 3 9 0 2.340148 9.548750 -0.065746 4 8 0 1.107775 8.410801 4.429554 5 7 0 1.137135 11.162244 5.060787 6 7 0 2.176258 10.890402 5.875291 7 7 0 2.718775 12.534258 4.423063 8 7 0 -0.480998 7.355517 6.489422 9 7 0 3.709338 4.232360 12.048022 10 6 0 3.097593 11.737393 5.457416 11 6 0 1.480001 12.138100 4.199632 12 6 0 -0.086310 10.389862 5.134538 13 6 0 -0.045583 9.171306 4.177167 14 6 0 -1.328659 8.303237 4.362004 15 6 0 -1.298337 7.074218 3.443594 16 6 0 -1.460460 7.856826 5.794844 17 6 0 -2.194799 7.253643 8.031957 18 6 0 -0.875206 7.013568 7.768234 19 6 0 2.936701 4.705294 11.327136 20 6 0 0.108122 6.427774 8.697543 21 6 0 -0.141880 6.379951 10.075011 22 6 0 0.780130 5.813302 10.940730 23 6 0 1.975535 5.291991 10.432137 24 6 0 2.241588 5.342749 9.059776 25 6 0 1.310169 5.908470 8.201745 26 6 0 0.055292 9.666600 2.739412 27 6 0 1.169641 9.361765 1.958928 28 6 0 1.256978 9.855261 0.666159 29 6 0 0.273911 10.652389 0.102191 30 6 0 -0.842609 10.962908 0.872032 31 6 0 -0.929582 10.468185 2.162363 32 1 0 4.074044 11.786663 5.917620 33 1 0 0.802452 12.521181 3.448697 34 1 0 0.991273 7.991002 5.300418 35 1 0 -2.195763 8.921231 4.114660 36 1 0 -2.751495 7.047817 8.933993 37 1 0 -1.055149 6.803885 10.478659 38 1 0 0.585957 5.779316 12.006701 39 1 0 3.170561 4.938194 8.674158 40 1 0 1.505571 5.945764 7.136349 41 1 0 1.963365 8.748339 2.365246 42 1 0 0.385675 11.017537 -0.911555 43 1 0 -1.644741 11.582298 0.488384 44 1 0 -0.932461 11.037363 4.898133 45 1 0 -0.174715 10.048370 6.167508 46 1 0 -0.408008 6.477761 3.652718 47 1 0 -2.184037 6.456673 3.607622 48 1 0 -1.277981 7.380601 2.395328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820232 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664647 4.225886 4.798062 0.000000 5 N 5.453007 3.849058 5.507445 2.823076 0.000000 6 N 5.976571 5.150978 6.092849 3.062716 1.347996 7 N 7.640077 5.275474 5.404260 4.426993 2.188767 8 N 2.555761 5.212388 7.465880 2.807290 4.376131 9 N 9.344697 12.640886 13.299702 9.070202 10.171577 10 C 7.251191 5.802720 5.989090 4.010248 2.081228 11 C 6.587550 3.970840 5.063402 3.752889 1.345897 12 C 4.073217 2.990384 5.799838 2.416510 1.448734 13 C 4.022452 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722815 3.833537 5.628263 2.923687 5.025813 16 C 1.735085 4.170680 7.187054 2.960867 4.267567 17 C 1.717396 6.246230 9.560651 5.022282 5.933532 18 C 2.539891 6.278362 8.839508 4.126895 5.347084 19 C 8.189898 11.526692 12.394060 8.040671 9.175935 20 C 3.985000 7.572568 9.566487 4.811178 6.058059 21 C 4.697756 8.640230 10.910395 6.128391 7.046180 22 C 6.072623 9.873459 11.727308 7.017818 7.956907 23 C 6.756355 10.156444 11.333953 6.819897 8.000887 24 C 6.293371 9.272644 10.048648 5.668989 7.146906 25 C 4.977361 7.950264 9.091969 4.531230 6.123537 26 C 5.238773 2.370164 3.619858 2.354003 2.965824 27 C 6.417263 3.621917 2.346136 2.648047 3.586685 28 C 7.574847 4.073366 1.342717 4.033840 4.586428 29 C 7.798157 3.615651 2.348522 4.944301 5.058931 30 C 6.863509 2.344520 3.606829 4.793038 4.637325 31 C 5.543799 1.354142 4.062138 3.677473 3.626830 32 H 8.053038 6.876821 6.619315 4.733872 3.122419 33 H 6.741898 3.354773 4.852954 4.236806 2.134843 34 H 4.181195 4.770744 5.748197 0.973760 3.183626 35 H 2.831892 2.246963 6.200328 3.357537 4.126197 36 H 2.453792 7.148877 10.638364 6.086186 6.859423 37 H 4.418925 8.628418 11.412573 6.622091 7.290730 38 H 6.772906 10.727114 12.768312 8.038045 8.804853 39 H 7.120562 9.733208 9.916286 5.859245 7.478642 40 H 4.917204 7.348763 8.096184 3.682579 5.626311 41 H 6.584180 4.512205 2.586957 2.259941 3.711541 42 H 8.830682 4.506544 2.587024 5.986981 6.021170 43 H 7.284449 2.556015 4.507962 5.759128 5.368626 44 H 4.099416 2.295436 6.129114 3.358713 2.079730 45 H 3.528919 3.834574 6.740002 2.710517 2.046094 46 H 4.207806 4.674340 5.550703 2.576376 5.129767 47 H 3.481404 4.403170 6.597183 3.915381 5.940056 48 H 4.618340 3.532674 4.883505 3.300185 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464703 6.428666 0.000000 9 N 9.207739 11.315597 7.629617 0.000000 10 C 1.319421 1.359553 5.750842 10.006789 0.000000 11 C 2.202126 1.319630 5.653473 11.360805 2.087867 12 C 2.432790 3.601824 3.346451 10.005900 3.472366 13 C 3.282604 4.360228 2.972070 10.022124 4.254808 14 C 4.611713 5.855509 2.478429 10.051285 5.708332 15 C 5.705192 6.848984 3.166108 10.353220 6.717505 16 C 4.736535 6.420760 1.301190 8.886271 5.995707 17 C 6.081395 8.065496 2.308009 7.753436 7.398763 18 C 5.284364 7.388159 1.381191 6.860739 6.590716 19 C 8.279882 10.440613 6.489054 1.157718 9.161327 20 C 5.670744 7.897838 2.466489 5.386494 6.901262 21 C 6.584495 8.831951 3.731378 4.830817 7.779367 22 C 7.306489 9.560836 4.876783 3.507953 8.398347 23 C 7.221311 9.439905 5.083079 2.596146 8.218885 24 C 6.397004 8.569984 4.250933 3.509539 7.389264 25 C 5.566160 7.756525 2.869542 4.833136 6.685998 26 C 3.978684 4.260550 4.437486 11.381267 4.575076 27 C 4.322951 4.305402 5.222549 11.599598 4.647582 28 C 5.389958 4.840269 6.571124 12.929729 5.466848 29 C 6.083113 5.309306 7.227446 13.990061 6.150516 30 C 5.843921 5.269006 6.685738 13.817498 6.095143 31 C 4.859048 4.763395 5.349147 12.575029 5.355969 32 H 2.099207 2.151594 6.380472 9.735622 1.080589 33 H 3.230348 2.149850 6.130036 12.292393 3.149119 34 H 3.184523 4.939149 1.996285 8.188127 4.300776 35 H 5.108035 6.107517 3.321351 10.945043 6.144378 36 H 6.957288 8.965120 3.350487 7.704956 8.263809 37 H 6.952166 9.151499 4.067918 5.637019 8.172983 38 H 8.139192 10.377366 5.836366 3.485726 9.203267 39 H 6.652148 8.716428 4.893915 3.488760 7.522091 40 H 5.146798 7.227866 2.520392 5.649503 6.236691 41 H 4.117545 4.374751 4.992363 10.825832 4.447745 42 H 7.020230 6.016805 8.302768 15.001200 6.959632 43 H 6.640596 5.952159 7.431852 14.707582 6.870594 44 H 3.261989 3.974659 4.036336 10.907579 4.128459 45 H 2.514256 4.194641 2.729266 9.137411 3.750337 46 H 5.575810 6.859400 2.970299 9.616418 6.573424 47 H 6.619097 7.851086 3.465982 10.531847 7.694372 48 H 6.029977 6.829785 4.171021 11.311909 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956444 2.519248 1.506547 2.483372 17 C 7.214485 4.761998 4.812065 3.914128 4.678559 18 C 6.674036 4.354087 4.270816 3.670323 4.345715 19 C 10.400476 8.933150 8.942110 8.924772 9.257299 20 C 7.397370 5.332068 5.290027 4.937469 5.477226 21 C 8.384919 6.363234 6.525757 6.143771 6.767208 22 C 9.270129 7.443620 7.596300 7.343460 7.881433 23 C 9.271401 7.635708 7.632735 7.538688 7.920500 24 C 8.389149 6.804407 6.612781 6.601532 6.860799 25 C 7.406352 5.607208 5.355501 5.238504 5.550070 26 C 3.204739 2.505950 1.524018 2.531182 3.008093 27 C 3.581217 3.566356 2.536460 3.624467 3.678046 28 C 4.212663 4.696449 3.806789 4.770070 4.688067 29 C 4.522280 5.052049 4.347541 5.121792 5.142007 30 C 4.224750 4.366844 3.843046 4.414748 4.684285 31 C 3.570038 3.090480 2.553975 3.112023 3.646442 32 H 3.131142 4.457894 5.180791 6.613879 7.562435 33 H 1.081539 2.859105 3.531500 4.813192 5.838043 34 H 4.318450 2.635001 1.931290 2.521943 3.087168 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138226 5.719120 5.870141 4.950113 5.679511 37 H 8.620152 6.508265 6.806813 6.303676 7.044457 38 H 10.108599 8.302752 8.556053 8.275102 8.863077 39 H 8.643959 7.270268 6.963171 7.082455 7.203641 40 H 6.853465 5.127508 4.644024 4.613841 4.771975 41 H 3.884469 3.816378 2.738217 3.875897 3.821545 42 H 5.345787 6.096883 5.430437 6.173879 6.111707 43 H 4.883266 5.043546 4.687996 5.084986 5.401485 44 H 2.742171 1.091383 2.188267 2.814223 4.237459 45 H 3.313246 1.091540 2.178847 2.763498 4.186624 46 H 5.991922 4.195690 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236690 5.761376 10.327927 6.781748 27 C 4.888407 7.255709 6.591166 10.609833 7.425905 28 C 6.138535 8.540384 7.941089 11.958263 8.807421 29 C 6.574915 8.973695 8.563277 12.979129 9.578880 30 C 5.853508 8.176282 7.947072 12.757355 9.094501 31 C 4.505102 6.810741 6.585069 11.495744 7.753085 32 H 6.788919 8.019793 7.120554 8.983440 7.223171 33 H 5.690464 7.598470 7.197690 11.301014 8.072304 34 H 2.504686 4.260992 3.244878 7.134557 3.842408 35 H 2.120529 4.257472 4.328008 9.804903 5.703335 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736318 2.724472 4.588994 2.160332 38 H 6.862291 5.069993 4.650051 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673430 3.405574 40 H 3.774802 4.025593 2.684694 4.598869 2.150006 41 H 4.927424 7.185823 6.345013 9.879730 6.994636 42 H 7.640293 10.040525 9.641593 14.004917 10.652592 43 H 6.486263 8.714661 8.629119 13.629429 9.850479 44 H 3.346444 5.072562 4.942842 9.818227 6.063550 45 H 2.568050 3.920128 3.501862 8.053020 4.426035 46 H 2.756480 4.792948 4.176463 8.557185 5.071405 47 H 2.695910 4.495555 4.397029 9.427629 5.582304 48 H 3.437557 5.712115 5.400469 10.232205 6.522812 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040644 9.090375 9.055526 7.963830 6.747987 27 C 8.745405 9.665200 9.434395 8.229436 7.135668 28 C 10.127245 11.051318 10.803429 9.580451 8.506764 29 C 10.857429 11.880529 11.761683 10.597281 9.443589 30 C 10.304821 11.424990 11.467207 10.398924 9.160048 31 C 8.941149 10.082201 10.179482 9.159734 7.891870 32 H 8.018133 8.471278 8.183237 7.399667 6.885447 33 H 9.083750 10.056178 10.119573 9.224165 8.159485 34 H 5.164907 6.049800 5.881154 4.765428 3.585573 35 H 6.797229 8.069101 8.395333 7.546509 6.170295 36 H 2.925417 4.245397 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335574 9.140756 8.776173 7.516128 6.523514 42 H 11.936924 12.950533 12.805814 11.622180 10.488540 43 H 11.010288 12.182481 12.310670 11.291780 10.020966 44 H 7.008322 8.169257 8.490638 7.734500 6.499906 45 H 5.359754 6.452223 6.740458 6.028815 4.845799 46 H 6.428550 7.414061 7.283396 6.127389 4.895904 47 H 6.782582 7.935659 8.076666 7.110061 5.797928 48 H 7.827488 8.928390 8.918406 7.807374 6.525348 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544912 5.476032 6.264505 7.038950 7.092955 33 H 3.034793 3.512285 3.880237 3.869217 3.431274 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063755 36 H 7.287585 8.329538 9.607636 10.007335 9.163350 37 H 8.326113 9.169420 10.532900 11.146680 10.470431 38 H 10.063559 10.683275 12.069444 12.867073 12.364921 39 H 8.202678 8.286494 9.589963 10.701459 10.643114 40 H 5.939779 6.211892 7.563684 8.552700 8.362257 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960302 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349249 3.698024 4.806164 5.522569 5.295058 47 H 4.008991 4.733383 5.660670 5.994463 5.439580 48 H 2.668671 3.179043 3.942079 4.286193 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393482 0.000000 33 H 2.978152 4.163942 0.000000 34 H 4.435483 4.928637 4.897657 0.000000 35 H 2.794235 7.125437 4.732065 3.525414 0.000000 36 H 7.802131 8.839862 8.525065 5.301016 5.200431 37 H 9.088655 8.481732 9.249785 5.693090 6.803281 38 H 11.008785 9.237525 10.896745 7.073193 8.938339 39 H 9.476046 7.437494 9.508684 5.044904 8.090181 40 H 7.150021 6.496034 7.571609 2.796094 5.628843 41 H 3.371672 5.128913 4.093400 3.183356 4.515383 42 H 3.388311 7.799568 4.631030 6.936517 6.026703 43 H 2.134222 7.888148 3.953948 6.557564 4.531532 44 H 2.794353 5.163904 2.704165 3.625314 2.586073 45 H 4.097226 4.597398 3.802839 2.518757 3.093423 46 H 4.291466 7.307737 6.166828 2.638712 3.062679 47 H 4.444622 8.538646 6.761851 3.911818 2.516202 48 H 3.115900 7.775867 5.644764 3.736530 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872418 10.181846 7.468393 5.552245 42 H 11.069567 12.229792 13.941320 11.687595 9.578402 43 H 9.649597 11.089925 13.089012 11.590433 9.267708 44 H 5.959322 7.005688 8.971309 8.263959 6.072725 45 H 4.826650 5.466980 7.273212 6.602126 4.537994 46 H 5.805925 6.864301 8.441850 6.355413 4.010049 47 H 5.389034 6.971807 8.869961 7.526439 5.130901 48 H 6.710896 8.106941 9.920527 8.073325 5.681918 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957377 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526544 6.486299 6.131787 4.755637 4.373540 47 H 4.898588 6.915768 6.024327 4.920831 4.846719 48 H 3.518229 5.189463 4.628738 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461311864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000001 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2082 343. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000209 -0.000003732 -0.000001756 2 9 -0.000001037 -0.000001559 -0.000000418 3 9 0.000001597 0.000003769 0.000001275 4 8 0.000000609 0.000001107 0.000000339 5 7 -0.000002527 0.000001083 0.000000985 6 7 -0.000002528 0.000001695 0.000001949 7 7 -0.000003765 0.000002565 0.000002367 8 7 0.000000802 -0.000001155 -0.000000907 9 7 0.000001258 0.000001240 0.000000254 10 6 -0.000003139 0.000002819 0.000002339 11 6 -0.000002823 0.000001644 0.000001511 12 6 -0.000001841 -0.000000322 0.000000391 13 6 0.000000032 -0.000000050 -0.000000000 14 6 0.000000706 -0.000001319 -0.000000781 15 6 0.000002393 -0.000000984 -0.000001255 16 6 0.000000228 -0.000001756 -0.000001231 17 6 0.000000010 -0.000003333 -0.000001654 18 6 0.000000287 -0.000002003 -0.000000716 19 6 0.000000793 0.000000876 -0.000000199 20 6 0.000000581 -0.000001258 -0.000000811 21 6 -0.000000035 -0.000001966 -0.000000797 22 6 0.000000231 -0.000001361 -0.000000688 23 6 0.000000976 0.000000002 -0.000000187 24 6 0.000001484 0.000000747 0.000000010 25 6 0.000001424 0.000000046 -0.000000367 26 6 0.000000111 0.000000665 0.000000191 27 6 0.000000759 0.000001967 0.000000746 28 6 0.000001018 0.000002422 0.000000829 29 6 0.000000332 0.000001686 0.000000638 30 6 -0.000000325 0.000000281 0.000000292 31 6 -0.000000337 -0.000000229 0.000000034 32 1 -0.000003499 0.000003587 0.000002848 33 1 -0.000002977 0.000001031 0.000001575 34 1 0.000000624 0.000000718 0.000000124 35 1 0.000000266 -0.000002131 -0.000001053 36 1 -0.000000143 -0.000004209 -0.000001924 37 1 -0.000000655 -0.000002987 -0.000001212 38 1 -0.000000359 -0.000001827 -0.000000795 39 1 0.000002043 0.000001823 0.000000173 40 1 0.000001788 0.000000639 -0.000000315 41 1 0.000001239 0.000002623 0.000000838 42 1 0.000000521 0.000002088 0.000000799 43 1 -0.000000707 -0.000000400 0.000000034 44 1 -0.000002208 -0.000001090 0.000000218 45 1 -0.000001872 -0.000000732 0.000000276 46 1 0.000002907 -0.000000167 -0.000001010 47 1 0.000002963 -0.000001919 -0.000001849 48 1 0.000002586 -0.000000637 -0.000001112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004209 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000077 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -1.55D-11 DEPred=-9.09D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.85D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.39061782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88613 0.11387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 -0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 -0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61662 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.326500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.941686 6.658603 2 9 0 -2.021705 10.798216 2.891769 3 9 0 2.340160 9.548746 -0.065737 4 8 0 1.107776 8.410823 4.429567 5 7 0 1.137119 11.162260 5.060791 6 7 0 2.176220 10.890437 5.875330 7 7 0 2.718778 12.534255 4.423074 8 7 0 -0.480998 7.355518 6.489422 9 7 0 3.709340 4.232319 12.047995 10 6 0 3.097567 11.737416 5.457458 11 6 0 1.480010 12.138093 4.199619 12 6 0 -0.086328 10.389880 5.134530 13 6 0 -0.045587 9.171317 4.177169 14 6 0 -1.328658 8.303240 4.362007 15 6 0 -1.298325 7.074218 3.443602 16 6 0 -1.460458 7.856835 5.794848 17 6 0 -2.194790 7.253670 8.031969 18 6 0 -0.875201 7.013578 7.768239 19 6 0 2.936702 4.705263 11.327116 20 6 0 0.108126 6.427775 8.697542 21 6 0 -0.141861 6.379966 10.075014 22 6 0 0.780147 5.813306 10.940726 23 6 0 1.975537 5.291971 10.432124 24 6 0 2.241577 5.342714 9.059760 25 6 0 1.310158 5.908446 8.201735 26 6 0 0.055291 9.666601 2.739411 27 6 0 1.169646 9.361768 1.958934 28 6 0 1.256986 9.855254 0.666161 29 6 0 0.273914 10.652371 0.102182 30 6 0 -0.842612 10.962887 0.872016 31 6 0 -0.929586 10.468174 2.162350 32 1 0 4.074006 11.786698 5.917688 33 1 0 0.802482 12.521154 3.448656 34 1 0 0.991269 7.991019 5.300428 35 1 0 -2.195765 8.921227 4.114658 36 1 0 -2.751482 7.047854 8.934009 37 1 0 -1.055119 6.803919 10.478668 38 1 0 0.585985 5.779331 12.006699 39 1 0 3.170539 4.938140 8.674133 40 1 0 1.505550 5.945729 7.136336 41 1 0 1.963372 8.748350 2.365260 42 1 0 0.385680 11.017511 -0.911566 43 1 0 -1.644747 11.582268 0.488359 44 1 0 -0.932476 11.037379 4.898109 45 1 0 -0.174747 10.048396 6.167502 46 1 0 -0.407989 6.477770 3.652727 47 1 0 -2.184018 6.456664 3.607634 48 1 0 -1.277974 7.380595 2.395335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820228 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664640 4.225886 4.798062 0.000000 5 N 5.452983 3.849072 5.507452 2.823067 0.000000 6 N 5.976530 5.150992 6.092889 3.062726 1.347996 7 N 7.640053 5.275500 5.404262 4.426970 2.188766 8 N 2.555761 5.212395 7.465875 2.807290 4.376137 9 N 9.344697 12.640900 13.299682 9.070198 10.171599 10 C 7.251154 5.802741 5.989126 4.010243 2.081227 11 C 6.587536 3.970863 5.063382 3.752861 1.345897 12 C 4.073199 2.990385 5.799839 2.416510 1.448734 13 C 4.022444 2.864279 4.882263 1.404386 2.478595 14 C 2.841783 2.977720 5.883573 2.439744 3.839577 15 C 3.722829 3.833531 5.628261 2.923690 5.025811 16 C 1.735085 4.170682 7.187052 2.960865 4.267561 17 C 1.717396 6.246233 9.560648 5.022275 5.933514 18 C 2.539891 6.278369 8.839502 4.126890 5.347080 19 C 8.189897 11.526706 12.394042 8.040667 9.175955 20 C 3.985000 7.572578 9.566478 4.811174 6.058064 21 C 4.697758 8.640240 10.910381 6.128380 7.046173 22 C 6.072625 9.873470 11.727292 7.017808 7.956908 23 C 6.756355 10.156458 11.333938 6.819893 8.000904 24 C 6.293369 9.272658 10.048637 5.668993 7.146936 25 C 4.977359 7.950276 9.091962 4.531236 6.123564 26 C 5.238769 2.370164 3.619858 2.354003 2.965831 27 C 6.417260 3.621917 2.346136 2.648047 3.586690 28 C 7.574846 4.073367 1.342717 4.033840 4.586437 29 C 7.798157 3.615651 2.348522 4.944301 5.058943 30 C 6.863508 2.344520 3.606829 4.793037 4.637339 31 C 5.543796 1.354142 4.062138 3.677473 3.626842 32 H 8.052994 6.876843 6.619368 4.733873 3.122419 33 H 6.741897 3.354798 4.852899 4.236769 2.134843 34 H 4.181185 4.770745 5.748195 0.973760 3.183625 35 H 2.831891 2.246963 6.200331 3.357538 4.126199 36 H 2.453792 7.148878 10.638361 6.086178 6.859401 37 H 4.418928 8.628426 11.412558 6.622075 7.290709 38 H 6.772909 10.727125 12.768294 8.038031 8.804846 39 H 7.120560 9.733222 9.916277 5.859255 7.478684 40 H 4.917201 7.348775 8.096181 3.682596 5.626351 41 H 6.584177 4.512205 2.586957 2.259941 3.711542 42 H 8.830682 4.506544 2.587024 5.986981 6.021184 43 H 7.284449 2.556015 4.507962 5.759128 5.368641 44 H 4.099410 2.295435 6.129106 3.358713 2.079732 45 H 3.528887 3.834568 6.740006 2.710522 2.046093 46 H 4.207822 4.674332 5.550693 2.576377 5.129761 47 H 3.481424 4.403167 6.597182 3.915383 5.940055 48 H 4.618350 3.532663 4.883508 3.300193 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464702 6.428661 0.000000 9 N 9.207756 11.315599 7.629615 0.000000 10 C 1.319421 1.359553 5.750836 10.006794 0.000000 11 C 2.202126 1.319630 5.653474 11.360817 2.087868 12 C 2.432789 3.601824 3.346468 10.005930 3.472366 13 C 3.282613 4.360222 2.972074 10.022129 4.254811 14 C 4.611714 5.855506 2.478428 10.051280 5.708332 15 C 5.705199 6.848977 3.166098 10.353197 6.717507 16 C 4.736522 6.420750 1.301190 8.886269 5.995693 17 C 6.081356 8.065472 2.308009 7.753436 7.398725 18 C 5.284345 7.388145 1.381192 6.860738 6.590693 19 C 8.279896 10.440613 6.489052 1.157718 9.161328 20 C 5.670736 7.897828 2.466489 5.386493 6.901246 21 C 6.584466 8.831928 3.731378 4.830817 7.779331 22 C 7.306470 9.560817 4.876782 3.507953 8.398318 23 C 7.221320 9.439903 5.083078 2.596146 8.218881 24 C 6.397037 8.569996 4.250932 3.509538 7.389283 25 C 5.566188 7.756535 2.869541 4.833135 6.686013 26 C 3.978707 4.260555 4.437488 11.381267 4.575096 27 C 4.322983 4.305400 5.222547 11.599589 4.647608 28 C 5.389995 4.840277 6.571122 12.929717 5.466883 29 C 6.083147 5.309327 7.227446 13.990056 6.150554 30 C 5.843949 5.269033 6.685741 13.817500 6.095177 31 C 4.859070 4.763415 5.349151 12.575035 5.355994 32 H 2.099207 2.151594 6.380462 9.735619 1.080589 33 H 3.230348 2.149850 6.130039 12.292406 3.149119 34 H 3.184532 4.939132 1.996281 8.188125 4.300772 35 H 5.108034 6.107522 3.321352 10.945043 6.144380 36 H 6.957241 8.965092 3.350487 7.704957 8.263763 37 H 6.952114 9.151462 4.067918 5.637019 8.172927 38 H 8.139160 10.377339 5.836365 3.485727 9.203227 39 H 6.652203 8.716453 4.893914 3.488758 7.522132 40 H 5.146850 7.227889 2.520391 5.649502 6.236729 41 H 4.117576 4.374736 4.992358 10.825817 4.447764 42 H 7.020266 6.016830 8.302768 15.001192 6.959674 43 H 6.640623 5.952193 7.431856 14.707589 6.870630 44 H 3.261984 3.974663 4.036362 10.907620 4.128459 45 H 2.514248 4.194640 2.729289 9.137455 3.750332 46 H 5.575817 6.859382 2.970288 9.616391 6.573420 47 H 6.619099 7.851081 3.465966 10.531813 7.694370 48 H 6.029993 6.829785 4.171014 11.311888 6.892304 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336121 1.550192 0.000000 14 C 4.756162 2.548380 1.560127 0.000000 15 C 5.825250 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956445 2.519248 1.506547 2.483372 17 C 7.214474 4.761993 4.812061 3.914129 4.678565 18 C 6.674033 4.354096 4.270817 3.670323 4.345710 19 C 10.400487 8.933180 8.942115 8.924768 9.257278 20 C 7.397372 5.332086 5.290031 4.937467 5.477215 21 C 8.384912 6.363244 6.525755 6.143771 6.767202 22 C 9.270127 7.443636 7.596300 7.343458 7.881423 23 C 9.271410 7.635736 7.632740 7.538685 7.920481 24 C 8.389167 6.804443 6.612791 6.601528 6.860776 25 C 7.406367 5.607242 5.355511 5.238502 5.550049 26 C 3.204732 2.505950 1.524018 2.531183 3.008091 27 C 3.581197 3.566357 2.536460 3.624468 3.678044 28 C 4.212650 4.696450 3.806789 4.770071 4.688065 29 C 4.522281 5.052050 4.347542 5.121793 5.142003 30 C 4.224763 4.366844 3.843047 4.414748 4.684280 31 C 3.570049 3.090480 2.553975 3.112023 3.646438 32 H 3.131143 4.457893 5.180798 6.613879 7.562441 33 H 1.081539 2.859106 3.531481 4.813187 5.838024 34 H 4.318433 2.635009 1.931291 2.521940 3.087163 35 H 4.885363 2.765286 2.165576 1.093144 2.160361 36 H 8.138213 5.719111 5.870136 4.950114 5.679519 37 H 8.620136 6.508262 6.806807 6.303676 7.044457 38 H 10.108592 8.302763 8.556050 8.275101 8.863069 39 H 8.643985 7.270312 6.963184 7.082450 7.203612 40 H 6.853489 5.127550 4.644040 4.613837 4.771948 41 H 3.884439 3.816379 2.738217 3.875898 3.821545 42 H 5.345790 6.096884 5.430437 6.173879 6.111703 43 H 4.883287 5.043547 4.687997 5.084986 5.401479 44 H 2.742179 1.091383 2.188267 2.814229 4.237462 45 H 3.313248 1.091540 2.178848 2.763493 4.186622 46 H 5.991901 4.195689 2.767954 2.164035 1.091870 47 H 6.786323 4.711890 3.502371 2.170383 1.092123 48 H 5.787547 4.240166 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737791 6.609431 5.703028 0.000000 20 C 3.595595 2.535451 1.474348 4.228776 0.000000 21 C 4.715894 3.025211 2.502091 3.721551 1.400788 22 C 5.972971 4.402927 3.774322 2.455155 2.420962 23 C 6.315767 5.196213 4.264613 1.438428 2.790349 24 C 5.539451 4.938568 3.764853 2.455697 2.420779 25 C 4.155194 3.758072 2.486972 3.723077 1.400146 26 C 3.861145 6.236688 5.761376 10.327927 6.781749 27 C 4.888406 7.255706 6.591163 10.609824 7.425900 28 C 6.138535 8.540382 7.941086 11.958253 8.807416 29 C 6.574915 8.973694 8.563276 12.979124 9.578878 30 C 5.853509 8.176283 7.947074 12.757358 9.094504 31 C 4.505103 6.810741 6.585072 11.495750 7.753090 32 H 6.788903 8.019746 7.120523 8.983434 7.223147 33 H 5.690464 7.598472 7.197695 11.301026 8.072311 34 H 2.504680 4.260983 3.244872 7.134555 3.842403 35 H 2.120529 4.257473 4.328010 9.804903 5.703336 36 H 3.489345 1.079789 2.209215 6.600768 2.935605 37 H 4.817790 2.736322 2.724473 4.588994 2.160332 38 H 6.862292 5.069996 4.650051 2.672326 3.405782 39 H 6.185078 5.878844 4.636388 2.673430 3.405574 40 H 3.774800 4.025591 2.684693 4.598869 2.150006 41 H 4.927422 7.185817 6.345007 9.879716 6.994627 42 H 7.640293 10.040525 9.641592 14.004911 10.652590 43 H 6.486265 8.714663 8.629123 13.629436 9.850484 44 H 3.346456 5.072570 4.942863 9.818267 6.063579 45 H 2.568047 3.920115 3.501873 8.053062 4.426062 46 H 2.756482 4.792957 4.176459 8.557160 5.071394 47 H 2.695909 4.495562 4.397020 9.427597 5.582287 48 H 3.437557 5.712119 5.400465 10.232185 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398833 0.000000 25 C 2.416582 2.791422 2.407780 1.387011 0.000000 26 C 8.040641 9.090372 9.055527 7.963834 6.747992 27 C 8.745396 9.665190 9.434387 8.229433 7.135667 28 C 10.127236 11.051308 10.803421 9.580445 8.506761 29 C 10.857425 11.880524 11.761679 10.597280 9.443589 30 C 10.304823 11.424992 11.467210 10.398928 9.160053 31 C 8.941152 10.082205 10.179488 9.159742 7.891878 32 H 8.018082 8.471235 8.183225 7.399684 6.885460 33 H 9.083754 10.056184 10.119584 9.224179 8.159497 34 H 5.164895 6.049791 5.881152 4.765434 3.585579 35 H 6.797232 8.069104 8.395334 7.546509 6.170295 36 H 2.925421 4.245401 5.260436 5.277685 4.281519 37 H 1.084764 2.136121 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335560 9.140740 8.776161 7.516121 6.523510 42 H 11.936920 12.950528 12.805809 11.622177 10.488539 43 H 11.010293 12.182487 12.310676 11.291787 10.020972 44 H 7.008346 8.169286 8.490676 7.734543 6.499946 45 H 5.359768 6.452246 6.740497 6.028866 4.845847 46 H 6.428542 7.414048 7.283374 6.127361 4.895879 47 H 6.782572 7.935643 8.076637 7.110025 5.797894 48 H 7.827482 8.928380 8.918389 7.807353 6.525330 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544937 5.476068 6.264552 7.038999 7.092996 33 H 3.034765 3.512236 3.880190 3.869188 3.431268 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741194 4.020848 4.968503 5.019576 4.063758 36 H 7.287583 8.329534 9.607634 10.007334 9.163351 37 H 8.326107 9.169408 10.532890 11.146675 10.470431 38 H 10.063555 10.683263 12.069432 12.867068 12.364922 39 H 8.202685 8.286493 9.589959 10.701458 10.643119 40 H 5.939788 6.211896 7.563685 8.552702 8.362262 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741294 3.983132 4.909231 4.960295 4.027784 45 H 3.456949 4.471119 5.687875 6.111807 5.415211 46 H 3.349241 3.698015 4.806154 5.522559 5.295047 47 H 4.008991 4.733383 5.660670 5.994463 5.439579 48 H 2.668671 3.179047 3.942081 4.286190 3.916996 31 32 33 34 35 31 C 0.000000 32 H 6.393512 0.000000 33 H 2.978148 4.163943 0.000000 34 H 4.435483 4.928636 4.897635 0.000000 35 H 2.794237 7.125438 4.732073 3.525412 0.000000 36 H 7.802132 8.839803 8.525067 5.301006 5.200432 37 H 9.088656 8.481659 9.249785 5.693073 6.803285 38 H 11.008788 9.237467 10.896750 7.073181 8.938342 39 H 9.476055 7.437539 9.508702 5.044915 8.090180 40 H 7.150029 6.496074 7.571624 2.796113 5.628841 41 H 3.371672 5.128945 4.093343 3.183355 4.515385 42 H 3.388311 7.799622 4.631004 6.936516 6.026706 43 H 2.134222 7.888190 3.953958 6.557565 4.531534 44 H 2.794348 5.163902 2.704178 3.625323 2.586077 45 H 4.097223 4.597391 3.802845 2.518772 3.093411 46 H 4.291457 7.307739 6.166796 2.638705 3.062679 47 H 4.444621 8.538646 6.761841 3.911809 2.516204 48 H 3.115894 7.775886 5.644743 3.736529 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307189 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291960 4.959200 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262567 8.872401 10.181828 7.468389 5.552247 42 H 11.069567 12.229787 13.941313 11.687592 9.578402 43 H 9.649600 11.089930 13.089018 11.590440 9.267714 44 H 5.959328 7.005702 8.971335 8.264006 6.072769 45 H 4.826632 5.466977 7.273229 6.602186 4.538052 46 H 5.805936 6.864300 8.441839 6.355379 4.010016 47 H 5.389044 6.971808 8.869949 7.526394 5.130858 48 H 6.710902 8.106941 9.920520 8.073300 5.681895 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476708 5.957369 4.500014 0.000000 45 H 4.551782 7.167040 6.063524 1.778651 0.000000 46 H 3.526537 6.486288 6.131777 4.755638 4.373542 47 H 4.898588 6.915767 6.024326 4.920837 4.846714 48 H 3.518236 5.189460 4.628728 4.444695 4.750107 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459970972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000017 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2965 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000165 -0.000003659 -0.000001746 2 9 -0.000001070 -0.000001481 -0.000000351 3 9 0.000001563 0.000003783 0.000001281 4 8 0.000000578 0.000001038 0.000000341 5 7 -0.000002592 0.000000806 0.000001357 6 7 -0.000002548 0.000001702 0.000001368 7 7 -0.000003133 0.000002779 0.000002432 8 7 0.000000598 -0.000001060 -0.000000627 9 7 0.000001102 0.000001320 0.000000190 10 6 -0.000003327 0.000002885 0.000002288 11 6 -0.000003139 0.000001440 0.000002062 12 6 -0.000001567 -0.000000493 0.000000340 13 6 -0.000000274 0.000000229 0.000000140 14 6 0.000000907 -0.000001310 -0.000000942 15 6 0.000002414 -0.000001049 -0.000001190 16 6 0.000000757 -0.000002043 -0.000000860 17 6 0.000000109 -0.000003321 -0.000001601 18 6 0.000000529 -0.000001964 -0.000001387 19 6 0.000001257 0.000000608 0.000000138 20 6 0.000000579 -0.000001247 -0.000000740 21 6 -0.000000022 -0.000002005 -0.000001090 22 6 0.000000162 -0.000001297 -0.000000711 23 6 0.000000806 0.000000082 -0.000000240 24 6 0.000001421 0.000000786 -0.000000124 25 6 0.000001254 0.000000187 -0.000000356 26 6 0.000000162 0.000000454 0.000000254 27 6 0.000000936 0.000001925 0.000000545 28 6 0.000000795 0.000002507 0.000000932 29 6 0.000000485 0.000001620 0.000000659 30 6 -0.000000181 0.000000281 0.000000121 31 6 -0.000000533 -0.000000184 0.000000032 32 1 -0.000003482 0.000003603 0.000002764 33 1 -0.000003114 0.000001206 0.000001395 34 1 0.000000585 0.000000747 0.000000147 35 1 0.000000208 -0.000002058 -0.000001068 36 1 -0.000000169 -0.000004188 -0.000001948 37 1 -0.000000658 -0.000002998 -0.000001211 38 1 -0.000000323 -0.000001853 -0.000000751 39 1 0.000002067 0.000001809 0.000000227 40 1 0.000001755 0.000000634 -0.000000229 41 1 0.000001238 0.000002627 0.000000856 42 1 0.000000513 0.000002088 0.000000860 43 1 -0.000000723 -0.000000383 0.000000064 44 1 -0.000002326 -0.000001077 0.000000166 45 1 -0.000001820 -0.000000732 0.000000234 46 1 0.000002875 -0.000000151 -0.000001021 47 1 0.000002902 -0.000001958 -0.000001859 48 1 0.000002610 -0.000000632 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004188 RMS 0.000001585 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 0.000000070 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.32D-11 DEPred=-2.33D-11 R=-9.97D-01 Trust test=-9.97D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.91130095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 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2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 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-0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.942262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962882 7.941654 6.658588 2 9 0 -2.021694 10.798232 2.891789 3 9 0 2.340147 9.548751 -0.065746 4 8 0 1.107773 8.410800 4.429553 5 7 0 1.137135 11.162241 5.060789 6 7 0 2.176256 10.890397 5.875296 7 7 0 2.718779 12.534252 4.423069 8 7 0 -0.480999 7.355517 6.489421 9 7 0 3.709341 4.232368 12.048022 10 6 0 3.097593 11.737386 5.457423 11 6 0 1.480005 12.138097 4.199635 12 6 0 -0.086311 10.389860 5.134538 13 6 0 -0.045584 9.171306 4.177167 14 6 0 -1.328660 8.303236 4.362003 15 6 0 -1.298339 7.074218 3.443592 16 6 0 -1.460461 7.856825 5.794842 17 6 0 -2.194799 7.253642 8.031956 18 6 0 -0.875206 7.013567 7.768233 19 6 0 2.936703 4.705300 11.327136 20 6 0 0.108122 6.427775 8.697542 21 6 0 -0.141879 6.379953 10.075010 22 6 0 0.780132 5.813306 10.940729 23 6 0 1.975537 5.291995 10.432137 24 6 0 2.241589 5.342752 9.059775 25 6 0 1.310169 5.908472 8.201744 26 6 0 0.055291 9.666600 2.739412 27 6 0 1.169640 9.361765 1.958927 28 6 0 1.256978 9.855261 0.666159 29 6 0 0.273911 10.652391 0.102191 30 6 0 -0.842610 10.962910 0.872032 31 6 0 -0.929583 10.468185 2.162363 32 1 0 4.074043 11.786655 5.917630 33 1 0 0.802459 12.521178 3.448698 34 1 0 0.991272 7.991002 5.300418 35 1 0 -2.195764 8.921230 4.114659 36 1 0 -2.751495 7.047817 8.933992 37 1 0 -1.055149 6.803887 10.478658 38 1 0 0.585959 5.779321 12.006700 39 1 0 3.170562 4.938197 8.674157 40 1 0 1.505571 5.945765 7.136347 41 1 0 1.963364 8.748338 2.365245 42 1 0 0.385675 11.017539 -0.911554 43 1 0 -1.644741 11.582300 0.488385 44 1 0 -0.932461 11.037363 4.898131 45 1 0 -0.174719 10.048369 6.167508 46 1 0 -0.408010 6.477760 3.652716 47 1 0 -2.184039 6.456673 3.607620 48 1 0 -1.277983 7.380600 2.395327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820233 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664646 4.225886 4.798061 0.000000 5 N 5.453006 3.849060 5.507445 2.823075 0.000000 6 N 5.976568 5.150980 6.092853 3.062716 1.347996 7 N 7.640077 5.275479 5.404261 4.426990 2.188767 8 N 2.555762 5.212387 7.465880 2.807289 4.376128 9 N 9.344697 12.640884 13.299699 9.070200 10.171569 10 C 7.251189 5.802723 5.989094 4.010247 2.081228 11 C 6.587551 3.970844 5.063401 3.752887 1.345897 12 C 4.073217 2.990384 5.799838 2.416510 1.448734 13 C 4.022452 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883572 2.439742 3.839578 15 C 3.722815 3.833538 5.628264 2.923687 5.025813 16 C 1.735085 4.170680 7.187053 2.960866 4.267565 17 C 1.717396 6.246230 9.560651 5.022281 5.933529 18 C 2.539891 6.278362 8.839507 4.126893 5.347080 19 C 8.189898 11.526691 12.394057 8.040669 9.175927 20 C 3.985000 7.572567 9.566486 4.811177 6.058053 21 C 4.697756 8.640229 10.910393 6.128390 7.046175 22 C 6.072623 9.873457 11.727306 7.017816 7.956900 23 C 6.756355 10.156443 11.333951 6.819895 8.000880 24 C 6.293371 9.272643 10.048646 5.668988 7.146900 25 C 4.977361 7.950263 9.091968 4.531229 6.123531 26 C 5.238773 2.370164 3.619858 2.354003 2.965826 27 C 6.417263 3.621917 2.346136 2.648047 3.586686 28 C 7.574847 4.073366 1.342717 4.033840 4.586429 29 C 7.798157 3.615651 2.348522 4.944301 5.058932 30 C 6.863509 2.344520 3.606829 4.793037 4.637327 31 C 5.543799 1.354142 4.062138 3.677473 3.626832 32 H 8.053034 6.876824 6.619320 4.733871 3.122419 33 H 6.741901 3.354778 4.852950 4.236804 2.134843 34 H 4.181195 4.770744 5.748197 0.973760 3.183624 35 H 2.831892 2.246964 6.200328 3.357537 4.126198 36 H 2.453792 7.148877 10.638364 6.086185 6.859420 37 H 4.418925 8.628417 11.412571 6.622090 7.290725 38 H 6.772906 10.727112 12.768310 8.038043 8.804846 39 H 7.120562 9.733206 9.916285 5.859243 7.478635 40 H 4.917204 7.348763 8.096183 3.682578 5.626306 41 H 6.584180 4.512206 2.586957 2.259941 3.711541 42 H 8.830682 4.506544 2.587024 5.986981 6.021172 43 H 7.284450 2.556015 4.507961 5.759128 5.368628 44 H 4.099418 2.295435 6.129112 3.358713 2.079730 45 H 3.528917 3.834572 6.740002 2.710518 2.046093 46 H 4.207805 4.674341 5.550704 2.576376 5.129767 47 H 3.481404 4.403170 6.597183 3.915382 5.940056 48 H 4.618340 3.532674 4.883505 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464698 6.428662 0.000000 9 N 9.207728 11.315582 7.629617 0.000000 10 C 1.319421 1.359553 5.750837 10.006774 0.000000 11 C 2.202126 1.319630 5.653470 11.360795 2.087867 12 C 2.432790 3.601824 3.346450 10.005896 3.472366 13 C 3.282604 4.360228 2.972069 10.022122 4.254808 14 C 4.611713 5.855510 2.478429 10.051284 5.708332 15 C 5.705192 6.848984 3.166109 10.353221 6.717505 16 C 4.736532 6.420758 1.301190 8.886270 5.995704 17 C 6.081389 8.065492 2.308009 7.753436 7.398757 18 C 5.284358 7.388154 1.381191 6.860739 6.590709 19 C 8.279871 10.440600 6.489054 1.157718 9.161313 20 C 5.670736 7.897830 2.466489 5.386494 6.901252 21 C 6.584486 8.831942 3.731378 4.830817 7.779356 22 C 7.306479 9.560825 4.876783 3.507953 8.398334 23 C 7.221301 9.439893 5.083079 2.596146 8.218872 24 C 6.396995 8.569973 4.250933 3.509539 7.389252 25 C 5.566152 7.756516 2.869542 4.833136 6.685988 26 C 3.978686 4.260552 4.437485 11.381265 4.575079 27 C 4.322954 4.305403 5.222548 11.599596 4.647585 28 C 5.389962 4.840272 6.571123 12.929726 5.466852 29 C 6.083116 5.309310 7.227445 13.990059 6.150521 30 C 5.843924 5.269010 6.685738 13.817496 6.095147 31 C 4.859050 4.763399 5.349146 12.575027 5.355972 32 H 2.099207 2.151593 6.380465 9.735603 1.080589 33 H 3.230347 2.149850 6.130034 12.292385 3.149119 34 H 3.184519 4.939145 1.996284 8.188125 4.300772 35 H 5.108035 6.107519 3.321351 10.945042 6.144378 36 H 6.957282 8.965116 3.350487 7.704956 8.263803 37 H 6.952157 9.151491 4.067918 5.637018 8.172973 38 H 8.139181 10.377354 5.836366 3.485726 9.203254 39 H 6.652139 8.716416 4.893915 3.488760 7.522079 40 H 5.146791 7.227858 2.520392 5.649503 6.236682 41 H 4.117547 4.374750 4.992362 10.825830 4.447746 42 H 7.020233 6.016810 8.302768 15.001197 6.959637 43 H 6.640599 5.952165 7.431852 14.707580 6.870599 44 H 3.261989 3.974660 4.036336 10.907576 4.128460 45 H 2.514255 4.194641 2.729265 9.137409 3.750337 46 H 5.575810 6.859399 2.970299 9.616420 6.573423 47 H 6.619096 7.851086 3.465984 10.531849 7.694371 48 H 6.029977 6.829786 4.171021 11.311909 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433260 2.956443 2.519248 1.506547 2.483372 17 C 7.214483 4.761997 4.812064 3.914128 4.678559 18 C 6.674033 4.354085 4.270815 3.670323 4.345715 19 C 10.400466 8.933147 8.942108 8.924772 9.257301 20 C 7.397364 5.332065 5.290026 4.937469 5.477226 21 C 8.384913 6.363232 6.525755 6.143771 6.767209 22 C 9.270122 7.443617 7.596298 7.343460 7.881434 23 C 9.271393 7.635705 7.632734 7.538688 7.920501 24 C 8.389141 6.804404 6.612780 6.601531 6.860800 25 C 7.406345 5.607206 5.355499 5.238504 5.550071 26 C 3.204740 2.505950 1.524018 2.531182 3.008093 27 C 3.581216 3.566356 2.536460 3.624467 3.678046 28 C 4.212663 4.696449 3.806789 4.770070 4.688068 29 C 4.522282 5.052049 4.347541 5.121793 5.142008 30 C 4.224754 4.366844 3.843046 4.414748 4.684285 31 C 3.570042 3.090480 2.553975 3.112023 3.646443 32 H 3.131142 4.457894 5.180791 6.613879 7.562435 33 H 1.081540 2.859106 3.531500 4.813193 5.838044 34 H 4.318446 2.635000 1.931290 2.521943 3.087168 35 H 4.885359 2.765288 2.165576 1.093144 2.160361 36 H 8.138224 5.719118 5.870140 4.950113 5.679512 37 H 8.620147 6.508262 6.806812 6.303676 7.044457 38 H 10.108591 8.302749 8.556051 8.275102 8.863078 39 H 8.643950 7.270265 6.963169 7.082454 7.203642 40 H 6.853460 5.127506 4.644023 4.613841 4.771976 41 H 3.884467 3.816378 2.738217 3.875897 3.821546 42 H 5.345789 6.096883 5.430436 6.173880 6.111708 43 H 4.883270 5.043546 4.687996 5.084986 5.401486 44 H 2.742172 1.091383 2.188266 2.814224 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186623 46 H 5.991922 4.195690 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236689 5.761375 10.327925 6.781747 27 C 4.888407 7.255709 6.591165 10.609831 7.425904 28 C 6.138535 8.540384 7.941089 11.958261 8.807420 29 C 6.574915 8.973694 8.563276 12.979127 9.578879 30 C 5.853508 8.176282 7.947072 12.757353 9.094500 31 C 4.505102 6.810741 6.585068 11.495742 7.753084 32 H 6.788916 8.019786 7.120546 8.983423 7.223160 33 H 5.690465 7.598470 7.197689 11.301006 8.072300 34 H 2.504686 4.260992 3.244877 7.134555 3.842406 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817788 2.736318 2.724472 4.588994 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878845 4.636389 2.673430 3.405573 40 H 3.774802 4.025593 2.684694 4.598869 2.150006 41 H 4.927424 7.185822 6.345012 9.879728 6.994635 42 H 7.640293 10.040525 9.641593 14.004915 10.652591 43 H 6.486264 8.714661 8.629119 13.629427 9.850478 44 H 3.346445 5.072563 4.942842 9.818225 6.063549 45 H 2.568049 3.920126 3.501860 8.053017 4.426033 46 H 2.756480 4.792948 4.176463 8.557186 5.071406 47 H 2.695911 4.495556 4.397030 9.427631 5.582306 48 H 3.437557 5.712115 5.400469 10.232205 6.522812 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090373 9.055524 7.963828 6.747986 27 C 8.745404 9.665198 9.434393 8.229434 7.135667 28 C 10.127243 11.051316 10.803427 9.580449 8.506763 29 C 10.857427 11.880527 11.761681 10.597280 9.443588 30 C 10.304820 11.424989 11.467206 10.398923 9.160047 31 C 8.941147 10.082200 10.179480 9.159733 7.891870 32 H 8.018120 8.471262 8.183221 7.399653 6.885435 33 H 9.083746 10.056172 10.119566 9.224158 8.159479 34 H 5.164905 6.049798 5.881152 4.765427 3.585571 35 H 6.797229 8.069101 8.395333 7.546508 6.170295 36 H 2.925417 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335573 9.140754 8.776171 7.516127 6.523513 42 H 11.936922 12.950531 12.805812 11.622179 10.488539 43 H 11.010286 12.182480 12.310668 11.291779 10.020965 44 H 7.008321 8.169255 8.490637 7.734499 6.499905 45 H 5.359751 6.452220 6.740456 6.028813 4.845798 46 H 6.428550 7.414062 7.283397 6.127390 4.895905 47 H 6.782584 7.935661 8.076668 7.110064 5.797930 48 H 7.827488 8.928390 8.918406 7.807374 6.525349 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476036 6.264510 7.038955 7.092960 33 H 3.034793 3.512282 3.880235 3.869217 3.431276 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020846 4.968500 5.019573 4.063756 36 H 7.287585 8.329537 9.607636 10.007334 9.163350 37 H 8.326112 9.169419 10.532899 11.146679 10.470430 38 H 10.063557 10.683273 12.069442 12.867071 12.364919 39 H 8.202677 8.286492 9.589961 10.701457 10.643113 40 H 5.939778 6.211891 7.563683 8.552700 8.362257 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983137 4.909236 4.960301 4.027790 45 H 3.456949 4.471116 5.687872 6.111807 5.415212 46 H 3.349249 3.698025 4.806165 5.522570 5.295059 47 H 4.008992 4.733383 5.660671 5.994464 5.439581 48 H 2.668671 3.179044 3.942080 4.286194 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978155 4.163942 0.000000 34 H 4.435483 4.928632 4.897654 0.000000 35 H 2.794235 7.125437 4.732069 3.525414 0.000000 36 H 7.802131 8.839854 8.525065 5.301016 5.200431 37 H 9.088653 8.481720 9.249782 5.693088 6.803281 38 H 11.008783 9.237509 10.896739 7.073191 8.938338 39 H 9.476045 7.437479 9.508677 5.044902 8.090181 40 H 7.150020 6.496024 7.571604 2.796093 5.628843 41 H 3.371672 5.128915 4.093396 3.183356 4.515383 42 H 3.388311 7.799574 4.631030 6.936517 6.026704 43 H 2.134222 7.888153 3.953952 6.557564 4.531533 44 H 2.794352 5.163904 2.704166 3.625313 2.586074 45 H 4.097225 4.597397 3.802840 2.518757 3.093421 46 H 4.291467 7.307736 6.166828 2.638714 3.062679 47 H 4.444622 8.538645 6.761853 3.911819 2.516202 48 H 3.115901 7.775868 5.644765 3.736530 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872416 10.181844 7.468391 5.552243 42 H 11.069567 12.229790 13.941317 11.687594 9.578402 43 H 9.649597 11.089924 13.089010 11.590432 9.267708 44 H 5.959323 7.005687 8.971307 8.263957 6.072724 45 H 4.826648 5.466977 7.273209 6.602125 4.537993 46 H 5.805925 6.864301 8.441850 6.355415 4.010049 47 H 5.389035 6.971809 8.869963 7.526441 5.130903 48 H 6.710896 8.106941 9.920528 8.073326 5.681919 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957375 4.500019 0.000000 45 H 4.551777 7.167039 6.063526 1.778651 0.000000 46 H 3.526545 6.486300 6.131788 4.755637 4.373540 47 H 4.898589 6.915769 6.024328 4.920832 4.846718 48 H 3.518229 5.189464 4.628739 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9463261491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000020 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3118 1498. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000003684 -0.000001742 2 9 -0.000001085 -0.000001570 -0.000000442 3 9 0.000001661 0.000003763 0.000001228 4 8 0.000000604 0.000001143 0.000000376 5 7 -0.000002334 0.000000977 0.000001140 6 7 -0.000002647 0.000001836 0.000001886 7 7 -0.000003674 0.000002652 0.000002349 8 7 0.000000725 -0.000001264 -0.000000955 9 7 0.000001186 0.000001224 0.000000181 10 6 -0.000003166 0.000002724 0.000002375 11 6 -0.000003030 0.000001528 0.000001442 12 6 -0.000001788 -0.000000216 0.000000442 13 6 0.000000098 -0.000000048 -0.000000150 14 6 0.000000618 -0.000001335 -0.000000779 15 6 0.000002388 -0.000000946 -0.000001273 16 6 0.000000237 -0.000001744 -0.000001289 17 6 0.000000013 -0.000003319 -0.000001595 18 6 0.000000305 -0.000001987 -0.000000646 19 6 0.000001220 0.000000653 0.000000214 20 6 0.000000609 -0.000001278 -0.000000811 21 6 -0.000000025 -0.000001883 -0.000000854 22 6 -0.000000070 -0.000001211 -0.000000559 23 6 0.000000780 0.000000103 -0.000000350 24 6 0.000001527 0.000000719 -0.000000341 25 6 0.000001297 0.000000063 -0.000000381 26 6 0.000000143 0.000000717 0.000000116 27 6 0.000000610 0.000002028 0.000000856 28 6 0.000001011 0.000002408 0.000000899 29 6 0.000000338 0.000001687 0.000000589 30 6 -0.000000415 0.000000287 0.000000358 31 6 -0.000000115 -0.000000344 0.000000096 32 1 -0.000003498 0.000003619 0.000002857 33 1 -0.000002986 0.000001028 0.000001525 34 1 0.000000650 0.000000691 0.000000110 35 1 0.000000279 -0.000002159 -0.000001046 36 1 -0.000000141 -0.000004190 -0.000001927 37 1 -0.000000612 -0.000002968 -0.000001194 38 1 -0.000000325 -0.000001826 -0.000000735 39 1 0.000002103 0.000001750 0.000000182 40 1 0.000001810 0.000000609 -0.000000296 41 1 0.000001245 0.000002642 0.000000816 42 1 0.000000510 0.000002089 0.000000769 43 1 -0.000000730 -0.000000402 0.000000005 44 1 -0.000002183 -0.000001111 0.000000249 45 1 -0.000001873 -0.000000720 0.000000242 46 1 0.000002916 -0.000000175 -0.000001001 47 1 0.000002978 -0.000001911 -0.000001847 48 1 0.000002581 -0.000000649 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004190 RMS 0.000001582 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 0.000000115 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= -1.05D-11 DEPred=-1.94D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.42086647D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25064 0.74936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 0.00000 -0.00000 2.61662 R51 2.04776 0.00000 -0.00000 0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 0.00000 -0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94492 0.00000 -0.00000 0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 -0.00000 0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 0.00000 1.85810 A18 1.93152 -0.00000 0.00000 -0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 -0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 -0.00000 0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 -0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 0.00000 -0.00000 1.91664 A34 1.92512 0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 0.00000 1.92845 A36 1.90037 -0.00000 -0.00000 0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 -0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 -0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 -0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 0.00000 2.09274 A57 2.09032 0.00000 -0.00000 0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 -0.00000 0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 -0.00000 0.00000 2.09254 A62 2.10317 0.00000 -0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 -0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 -0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 -0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 -0.00000 0.00000 2.08803 A70 2.09429 0.00000 -0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 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-0.00031 D115 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.494834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962870 7.941686 6.658601 2 9 0 -2.021700 10.798218 2.891776 3 9 0 2.340158 9.548749 -0.065740 4 8 0 1.107779 8.410817 4.429564 5 7 0 1.137121 11.162260 5.060786 6 7 0 2.176235 10.890432 5.875308 7 7 0 2.718764 12.534272 4.423065 8 7 0 -0.480996 7.355514 6.489422 9 7 0 3.709331 4.232317 12.048005 10 6 0 3.097573 11.737421 5.457433 11 6 0 1.479995 12.138106 4.199623 12 6 0 -0.086321 10.389874 5.134533 13 6 0 -0.045583 9.171313 4.177169 14 6 0 -1.328654 8.303237 4.362006 15 6 0 -1.298322 7.074214 3.443601 16 6 0 -1.460456 7.856833 5.794847 17 6 0 -2.194789 7.253671 8.031968 18 6 0 -0.875200 7.013577 7.768238 19 6 0 2.936695 4.705260 11.327124 20 6 0 0.108124 6.427773 8.697544 21 6 0 -0.141865 6.379965 10.075015 22 6 0 0.780141 5.813306 10.940729 23 6 0 1.975532 5.291969 10.432129 24 6 0 2.241574 5.342711 9.059765 25 6 0 1.310158 5.908444 8.201738 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169647 9.361768 1.958932 28 6 0 1.256985 9.855257 0.666160 29 6 0 0.273914 10.652376 0.102185 30 6 0 -0.842611 10.962892 0.872022 31 6 0 -0.929584 10.468175 2.162355 32 1 0 4.074017 11.786702 5.917650 33 1 0 0.802454 12.521173 3.448673 34 1 0 0.991274 7.991014 5.300425 35 1 0 -2.195761 8.921224 4.114656 36 1 0 -2.751482 7.047856 8.934009 37 1 0 -1.055123 6.803919 10.478667 38 1 0 0.585978 5.779331 12.006702 39 1 0 3.170536 4.938136 8.674141 40 1 0 1.505551 5.945726 7.136340 41 1 0 1.963373 8.748349 2.365256 42 1 0 0.385678 11.017519 -0.911562 43 1 0 -1.644746 11.582275 0.488368 44 1 0 -0.932473 11.037370 4.898119 45 1 0 -0.174732 10.048387 6.167505 46 1 0 -0.407988 6.477765 3.652729 47 1 0 -2.184017 6.456663 3.607631 48 1 0 -1.277967 7.380592 2.395334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664641 4.225886 4.798062 0.000000 5 N 5.452984 3.849062 5.507448 2.823073 0.000000 6 N 5.976542 5.150983 6.092867 3.062722 1.347996 7 N 7.640054 5.275484 5.404263 4.426985 2.188767 8 N 2.555761 5.212392 7.465878 2.807292 4.376141 9 N 9.344697 12.640898 13.299696 9.070203 10.171607 10 C 7.251163 5.802727 5.989107 4.010248 2.081228 11 C 6.587531 3.970847 5.063395 3.752878 1.345897 12 C 4.073197 2.990384 5.799839 2.416510 1.448734 13 C 4.022444 2.864279 4.882263 1.404386 2.478595 14 C 2.841783 2.977720 5.883572 2.439743 3.839578 15 C 3.722829 3.833535 5.628262 2.923688 5.025812 16 C 1.735085 4.170679 7.187053 2.960866 4.267564 17 C 1.717396 6.246227 9.560649 5.022277 5.933516 18 C 2.539891 6.278364 8.839505 4.126892 5.347084 19 C 8.189897 11.526704 12.394054 8.040673 9.175963 20 C 3.985000 7.572574 9.566483 4.811177 6.058069 21 C 4.697757 8.640234 10.910387 6.128384 7.046179 22 C 6.072624 9.873465 11.727300 7.017812 7.956914 23 C 6.756355 10.156454 11.333949 6.819898 8.000911 24 C 6.293369 9.272656 10.048648 5.668998 7.146943 25 C 4.977360 7.950275 9.091971 4.531240 6.123570 26 C 5.238768 2.370164 3.619858 2.354003 2.965827 27 C 6.417260 3.621917 2.346136 2.648048 3.586687 28 C 7.574845 4.073367 1.342717 4.033841 4.586432 29 C 7.798153 3.615651 2.348522 4.944302 5.058936 30 C 6.863504 2.344520 3.606829 4.793038 4.637330 31 C 5.543792 1.354142 4.062138 3.677473 3.626834 32 H 8.053008 6.876829 6.619339 4.733875 3.122419 33 H 6.741884 3.354781 4.852931 4.236791 2.134843 34 H 4.181187 4.770744 5.748196 0.973760 3.183630 35 H 2.831891 2.246962 6.200328 3.357538 4.126198 36 H 2.453792 7.148872 10.638362 6.086180 6.859403 37 H 4.418926 8.628418 11.412561 6.622078 7.290713 38 H 6.772907 10.727119 12.768301 8.038036 8.804852 39 H 7.120561 9.733223 9.916290 5.859259 7.478691 40 H 4.917202 7.348775 8.096191 3.682599 5.626357 41 H 6.584177 4.512205 2.586957 2.259942 3.711542 42 H 8.830679 4.506544 2.587024 5.986981 6.021176 43 H 7.284443 2.556015 4.507962 5.759128 5.368631 44 H 4.099398 2.295434 6.129111 3.358713 2.079731 45 H 3.528892 3.834571 6.740004 2.710519 2.046093 46 H 4.207821 4.674338 5.550700 2.576376 5.129764 47 H 3.481426 4.403169 6.597182 3.915382 5.940056 48 H 4.618352 3.532671 4.883505 3.300188 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464712 6.428672 0.000000 9 N 9.207773 11.315626 7.629616 0.000000 10 C 1.319421 1.359553 5.750849 10.006822 0.000000 11 C 2.202126 1.319630 5.653481 11.360833 2.087868 12 C 2.432790 3.601824 3.346465 10.005927 3.472366 13 C 3.282608 4.360226 2.972074 10.022131 4.254810 14 C 4.611715 5.855509 2.478427 10.051282 5.708333 15 C 5.705196 6.848982 3.166098 10.353200 6.717507 16 C 4.736530 6.420756 1.301190 8.886270 5.995702 17 C 6.081371 8.065478 2.308009 7.753435 7.398739 18 C 5.284359 7.388156 1.381191 6.860739 6.590710 19 C 8.279912 10.440639 6.489054 1.157718 9.161355 20 C 5.670752 7.897844 2.466489 5.386493 6.901266 21 C 6.584485 8.831943 3.731378 4.830817 7.779354 22 C 7.306489 9.560836 4.876783 3.507953 8.398343 23 C 7.221336 9.439926 5.083079 2.596146 8.218907 24 C 6.397050 8.570020 4.250933 3.509539 7.389306 25 C 5.566200 7.756555 2.869542 4.833136 6.686034 26 C 3.978693 4.260552 4.437488 11.381271 4.575085 27 C 4.322965 4.305403 5.222549 11.599598 4.647594 28 C 5.389974 4.840274 6.571124 12.929727 5.466864 29 C 6.083127 5.309315 7.227446 13.990063 6.150533 30 C 5.843933 5.269017 6.685740 13.817504 6.095157 31 C 4.859057 4.763403 5.349150 12.575037 5.355979 32 H 2.099207 2.151594 6.380477 9.735655 1.080589 33 H 3.230347 2.149850 6.130043 12.292419 3.149119 34 H 3.184533 4.939148 1.996284 8.188130 4.300781 35 H 5.108035 6.107519 3.321352 10.945044 6.144379 36 H 6.957258 8.965097 3.350487 7.704956 8.263779 37 H 6.952135 9.151474 4.067918 5.637019 8.172950 38 H 8.139181 10.377358 5.836365 3.485727 9.203253 39 H 6.652212 8.716480 4.893915 3.488759 7.522155 40 H 5.146857 7.227910 2.520392 5.649502 6.236746 41 H 4.117559 4.374747 4.992362 10.825828 4.447755 42 H 7.020245 6.016816 8.302768 15.001200 6.959650 43 H 6.640607 5.952172 7.431855 14.707591 6.870608 44 H 3.261987 3.974661 4.036352 10.907610 4.128459 45 H 2.514253 4.194641 2.729284 9.137445 3.750335 46 H 5.575814 6.859393 2.970287 9.616393 6.573424 47 H 6.619099 7.851085 3.465968 10.531818 7.694372 48 H 6.029984 6.829786 4.171013 11.311889 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756164 2.548381 1.560126 0.000000 15 C 5.825256 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956443 2.519247 1.506547 2.483372 17 C 7.214473 4.761988 4.812059 3.914128 4.678565 18 C 6.674036 4.354092 4.270816 3.670322 4.345710 19 C 10.400501 8.933176 8.942117 8.924769 9.257281 20 C 7.397379 5.332081 5.290030 4.937467 5.477216 21 C 8.384917 6.363239 6.525755 6.143770 6.767202 22 C 9.270135 7.443631 7.596300 7.343458 7.881423 23 C 9.271423 7.635731 7.632741 7.538686 7.920483 24 C 8.389182 6.804439 6.612793 6.601529 6.860778 25 C 7.406380 5.607238 5.355512 5.238503 5.550050 26 C 3.204736 2.505950 1.524018 2.531182 3.008093 27 C 3.581209 3.566357 2.536461 3.624467 3.678045 28 C 4.212658 4.696450 3.806789 4.770070 4.688066 29 C 4.522280 5.052049 4.347542 5.121792 5.142006 30 C 4.224755 4.366844 3.843047 4.414747 4.684283 31 C 3.570042 3.090480 2.553975 3.112022 3.646441 32 H 3.131142 4.457894 5.180795 6.613881 7.562439 33 H 1.081539 2.859105 3.531492 4.813189 5.838034 34 H 4.318447 2.635007 1.931290 2.521940 3.087162 35 H 4.885359 2.765288 2.165576 1.093144 2.160361 36 H 8.138209 5.719106 5.870135 4.950114 5.679520 37 H 8.620137 6.508257 6.806805 6.303675 7.044456 38 H 10.108598 8.302758 8.556050 8.275101 8.863070 39 H 8.644004 7.270308 6.963186 7.082452 7.203615 40 H 6.853505 5.127547 4.644041 4.613838 4.771950 41 H 3.884457 3.816379 2.738217 3.875897 3.821545 42 H 5.345788 6.096883 5.430437 6.173879 6.111706 43 H 4.883274 5.043546 4.687996 5.084985 5.401483 44 H 2.742175 1.091383 2.188267 2.814225 4.237460 45 H 3.313247 1.091540 2.178847 2.763497 4.186623 46 H 5.991914 4.195689 2.767956 2.164035 1.091870 47 H 6.786327 4.711890 3.502371 2.170383 1.092123 48 H 5.787552 4.240166 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790349 24 C 5.539451 4.938568 3.764853 2.455697 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761376 10.327931 6.781749 27 C 4.888406 7.255706 6.591164 10.609832 7.425904 28 C 6.138535 8.540382 7.941088 11.958262 8.807420 29 C 6.574915 8.973692 8.563276 12.979131 9.578880 30 C 5.853507 8.176279 7.947072 12.757361 9.094503 31 C 4.505101 6.810738 6.585070 11.495751 7.753088 32 H 6.788913 8.019766 7.120545 8.983469 7.223173 33 H 5.690463 7.598463 7.197693 11.301038 8.072314 34 H 2.504683 4.260985 3.244874 7.134559 3.842406 35 H 2.120529 4.257472 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600766 2.935604 37 H 4.817789 2.736320 2.724473 4.588994 2.160332 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185079 5.878843 4.636388 2.673430 3.405574 40 H 3.774801 4.025591 2.684693 4.598869 2.150006 41 H 4.927423 7.185820 6.345010 9.879726 6.994633 42 H 7.640292 10.040522 9.641592 14.004918 10.652592 43 H 6.486263 8.714658 8.629120 13.629437 9.850482 44 H 3.346446 5.072556 4.942851 9.818257 6.063567 45 H 2.568048 3.920114 3.501868 8.053052 4.426054 46 H 2.756481 4.792956 4.176458 8.557162 5.071393 47 H 2.695910 4.495564 4.397023 9.427602 5.582290 48 H 3.437557 5.712120 5.400465 10.232187 6.522803 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040641 9.090374 9.055530 7.963838 6.747995 27 C 8.745399 9.665194 9.434394 8.229440 7.135673 28 C 10.127239 11.051313 10.803428 9.580454 8.506768 29 C 10.857426 11.880526 11.761684 10.597286 9.443594 30 C 10.304821 11.424992 11.467212 10.398931 9.160055 31 C 8.941149 10.082204 10.179488 9.159743 7.891879 32 H 8.018114 8.471269 8.183258 7.399713 6.885485 33 H 9.083753 10.056186 10.119593 9.224193 8.159509 34 H 5.164899 6.049795 5.881156 4.765437 3.585583 35 H 6.797231 8.069103 8.395335 7.546509 6.170296 36 H 2.925418 4.245398 5.260434 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140747 8.776170 7.516131 6.523518 42 H 11.936920 12.950530 12.805815 11.622184 10.488544 43 H 11.010289 12.182485 12.310676 11.291788 10.020973 44 H 7.008332 8.169274 8.490665 7.734534 6.499937 45 H 5.359761 6.452238 6.740488 6.028855 4.845837 46 H 6.428541 7.414048 7.283375 6.127363 4.895880 47 H 6.782574 7.935646 8.076641 7.110029 5.797898 48 H 7.827482 8.928380 8.918390 7.807354 6.525331 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544923 5.476049 6.264527 7.038971 7.092973 33 H 3.034780 3.512264 3.880217 3.869204 3.431270 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020846 4.968500 5.019572 4.063754 36 H 7.287581 8.329534 9.607633 10.007332 9.163347 37 H 8.326106 9.169410 10.532891 11.146674 10.470427 38 H 10.063556 10.683268 12.069437 12.867069 12.364921 39 H 8.202690 8.286502 9.589969 10.701467 10.643125 40 H 5.939792 6.211902 7.563692 8.552708 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983136 4.909236 4.960300 4.027789 45 H 3.456949 4.471117 5.687873 6.111807 5.415212 46 H 3.349246 3.698021 4.806161 5.522566 5.295054 47 H 4.008992 4.733383 5.660670 5.994463 5.439580 48 H 2.668672 3.179045 3.942080 4.286192 3.917000 31 32 33 34 35 31 C 0.000000 32 H 6.393495 0.000000 33 H 2.978149 4.163943 0.000000 34 H 4.435483 4.928643 4.897651 0.000000 35 H 2.794234 7.125438 4.732067 3.525412 0.000000 36 H 7.802127 8.839826 8.525055 5.301009 5.200432 37 H 9.088651 8.481691 9.249778 5.693077 6.803283 38 H 11.008785 9.237504 10.896749 7.073185 8.938341 39 H 9.476058 7.437565 9.508721 5.044919 8.090182 40 H 7.150032 6.496093 7.571640 2.796116 5.628843 41 H 3.371672 5.128929 4.093376 3.183356 4.515383 42 H 3.388311 7.799591 4.631018 6.936517 6.026703 43 H 2.134222 7.888165 3.953951 6.557564 4.531531 44 H 2.794351 5.163903 2.704171 3.625319 2.586075 45 H 4.097225 4.597395 3.802842 2.518766 3.093419 46 H 4.291463 7.307739 6.166814 2.638704 3.062679 47 H 4.444621 8.538647 6.761846 3.911810 2.516203 48 H 3.115898 7.775877 5.644755 3.736526 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710545 2.465337 0.000000 39 H 6.291959 4.959199 4.300408 0.000000 40 H 4.750645 4.297057 4.959206 2.480372 0.000000 41 H 8.262569 8.872405 10.181835 7.468400 5.552255 42 H 11.069564 12.229785 13.941315 11.687602 9.578409 43 H 9.649594 11.089924 13.089014 11.590444 9.267717 44 H 5.959313 7.005688 8.971322 8.263999 6.072761 45 H 4.826631 5.466972 7.273221 6.602175 4.538042 46 H 5.805935 6.864298 8.441839 6.355382 4.010018 47 H 5.389047 6.971809 8.869951 7.526400 5.130863 48 H 6.710903 8.106940 9.920520 8.073301 5.681897 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957374 4.500018 0.000000 45 H 4.551779 7.167040 6.063526 1.778651 0.000000 46 H 3.526541 6.486295 6.131784 4.755637 4.373540 47 H 4.898588 6.915768 6.024327 4.920833 4.846717 48 H 3.518231 5.189462 4.628735 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458537864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000041 -0.000003649 -0.000001758 2 9 -0.000001043 -0.000001524 -0.000000427 3 9 0.000001617 0.000003761 0.000001244 4 8 0.000000632 0.000001069 0.000000303 5 7 -0.000002378 0.000001093 0.000001225 6 7 -0.000002487 0.000001567 0.000001625 7 7 -0.000003496 0.000002671 0.000002345 8 7 0.000000594 -0.000001065 -0.000000679 9 7 0.000001127 0.000001314 0.000000192 10 6 -0.000003323 0.000002819 0.000002368 11 6 -0.000003079 0.000001556 0.000001772 12 6 -0.000001757 -0.000000478 0.000000329 13 6 -0.000000196 0.000000184 -0.000000009 14 6 0.000000756 -0.000001350 -0.000000878 15 6 0.000002449 -0.000000965 -0.000001188 16 6 0.000000661 -0.000001979 -0.000001078 17 6 0.000000083 -0.000003400 -0.000001629 18 6 0.000000490 -0.000001960 -0.000001077 19 6 0.000001197 0.000000636 0.000000108 20 6 0.000000599 -0.000001281 -0.000000762 21 6 -0.000000010 -0.000001977 -0.000001056 22 6 0.000000162 -0.000001325 -0.000000680 23 6 0.000000793 0.000000109 -0.000000322 24 6 0.000001487 0.000000759 -0.000000070 25 6 0.000001191 0.000000172 -0.000000311 26 6 0.000000152 0.000000509 0.000000279 27 6 0.000000903 0.000001931 0.000000596 28 6 0.000000804 0.000002496 0.000000977 29 6 0.000000474 0.000001628 0.000000616 30 6 -0.000000238 0.000000287 0.000000210 31 6 -0.000000521 -0.000000129 0.000000070 32 1 -0.000003477 0.000003597 0.000002787 33 1 -0.000003034 0.000001136 0.000001519 34 1 0.000000617 0.000000696 0.000000172 35 1 0.000000215 -0.000002073 -0.000001056 36 1 -0.000000166 -0.000004188 -0.000001951 37 1 -0.000000649 -0.000003005 -0.000001198 38 1 -0.000000324 -0.000001854 -0.000000754 39 1 0.000002067 0.000001816 0.000000219 40 1 0.000001792 0.000000642 -0.000000274 41 1 0.000001245 0.000002613 0.000000839 42 1 0.000000499 0.000002087 0.000000846 43 1 -0.000000707 -0.000000393 0.000000044 44 1 -0.000002266 -0.000001058 0.000000182 45 1 -0.000001807 -0.000000752 0.000000278 46 1 0.000002889 -0.000000170 -0.000001014 47 1 0.000002908 -0.000001946 -0.000001848 48 1 0.000002595 -0.000000630 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004188 RMS 0.000001583 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 0.000000041 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.00D-11 DEPred=-5.49D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.95595232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77695 0.22305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.399702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962873 7.941678 6.658598 2 9 0 -2.021700 10.798221 2.891778 3 9 0 2.340156 9.548751 -0.065741 4 8 0 1.107777 8.410814 4.429561 5 7 0 1.137124 11.162256 5.060787 6 7 0 2.176239 10.890425 5.875307 7 7 0 2.718769 12.534265 4.423065 8 7 0 -0.480996 7.355516 6.489422 9 7 0 3.709334 4.232328 12.048009 10 6 0 3.097577 11.737413 5.457432 11 6 0 1.479999 12.138102 4.199624 12 6 0 -0.086319 10.389871 5.134534 13 6 0 -0.045584 9.171312 4.177168 14 6 0 -1.328656 8.303237 4.362006 15 6 0 -1.298326 7.074216 3.443599 16 6 0 -1.460457 7.856831 5.794846 17 6 0 -2.194791 7.253664 8.031965 18 6 0 -0.875201 7.013575 7.768238 19 6 0 2.936698 4.705269 11.327126 20 6 0 0.108124 6.427774 8.697543 21 6 0 -0.141868 6.379962 10.075014 22 6 0 0.780139 5.813305 10.940729 23 6 0 1.975534 5.291975 10.432131 24 6 0 2.241578 5.342721 9.059768 25 6 0 1.310161 5.908451 8.201740 26 6 0 0.055292 9.666600 2.739411 27 6 0 1.169646 9.361768 1.958931 28 6 0 1.256983 9.855259 0.666160 29 6 0 0.273913 10.652380 0.102186 30 6 0 -0.842611 10.962896 0.872024 31 6 0 -0.929584 10.468178 2.162356 32 1 0 4.074022 11.786691 5.917647 33 1 0 0.802458 12.521171 3.448676 34 1 0 0.991273 7.991012 5.300424 35 1 0 -2.195762 8.921226 4.114658 36 1 0 -2.751485 7.047846 8.934005 37 1 0 -1.055129 6.803911 10.478665 38 1 0 0.585974 5.779328 12.006701 39 1 0 3.170543 4.938151 8.674145 40 1 0 1.505556 5.945736 7.136342 41 1 0 1.963371 8.748347 2.365254 42 1 0 0.385678 11.017524 -0.911560 43 1 0 -1.644745 11.582280 0.488371 44 1 0 -0.932471 11.037369 4.898122 45 1 0 -0.174730 10.048384 6.167505 46 1 0 -0.407994 6.477764 3.652726 47 1 0 -2.184023 6.456666 3.607629 48 1 0 -1.277972 7.380594 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820226 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664642 4.225886 4.798062 0.000000 5 N 5.452990 3.849063 5.507447 2.823073 0.000000 6 N 5.976547 5.150983 6.092865 3.062721 1.347996 7 N 7.640060 5.275484 5.404259 4.426984 2.188767 8 N 2.555761 5.212392 7.465879 2.807291 4.376138 9 N 9.344697 12.640896 13.299697 9.070203 10.171599 10 C 7.251169 5.802728 5.989104 4.010247 2.081227 11 C 6.587536 3.970848 5.063393 3.752878 1.345897 12 C 4.073203 2.990385 5.799838 2.416510 1.448734 13 C 4.022446 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883573 2.439743 3.839577 15 C 3.722825 3.833535 5.628263 2.923688 5.025812 16 C 1.735085 4.170680 7.187053 2.960866 4.267564 17 C 1.717396 6.246229 9.560650 5.022278 5.933520 18 C 2.539891 6.278365 8.839506 4.126893 5.347083 19 C 8.189898 11.526702 12.394055 8.040673 9.175955 20 C 3.985000 7.572573 9.566484 4.811177 6.058066 21 C 4.697757 8.640235 10.910388 6.128385 7.046178 22 C 6.072624 9.873465 11.727301 7.017814 7.956911 23 C 6.756355 10.156453 11.333949 6.819897 8.000904 24 C 6.293370 9.272654 10.048647 5.668996 7.146933 25 C 4.977360 7.950273 9.091970 4.531238 6.123561 26 C 5.238769 2.370164 3.619858 2.354003 2.965827 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574846 4.073367 1.342717 4.033840 4.586431 29 C 7.798155 3.615651 2.348522 4.944302 5.058935 30 C 6.863506 2.344520 3.606829 4.793038 4.637330 31 C 5.543795 1.354142 4.062138 3.677473 3.626834 32 H 8.053013 6.876830 6.619335 4.733874 3.122419 33 H 6.741889 3.354781 4.852930 4.236791 2.134843 34 H 4.181189 4.770744 5.748196 0.973760 3.183628 35 H 2.831891 2.246963 6.200329 3.357538 4.126198 36 H 2.453792 7.148874 10.638362 6.086181 6.859407 37 H 4.418926 8.628420 11.412563 6.622081 7.290717 38 H 6.772908 10.727119 12.768303 8.038038 8.804852 39 H 7.120561 9.733220 9.916288 5.859256 7.478678 40 H 4.917202 7.348773 8.096188 3.682594 5.626344 41 H 6.584178 4.512205 2.586957 2.259941 3.711541 42 H 8.830680 4.506544 2.587024 5.986981 6.021175 43 H 7.284446 2.556015 4.507962 5.759128 5.368631 44 H 4.099404 2.295436 6.129111 3.358713 2.079731 45 H 3.528898 3.834572 6.740003 2.710518 2.046093 46 H 4.207817 4.674338 5.550701 2.576377 5.129765 47 H 3.481420 4.403169 6.597184 3.915382 5.940056 48 H 4.618348 3.532670 4.883507 3.300188 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464708 6.428668 0.000000 9 N 9.207762 11.315615 7.629617 0.000000 10 C 1.319421 1.359553 5.750845 10.006810 0.000000 11 C 2.202126 1.319630 5.653477 11.360825 2.087867 12 C 2.432790 3.601824 3.346461 10.005921 3.472366 13 C 3.282608 4.360225 2.972073 10.022130 4.254810 14 C 4.611714 5.855508 2.478428 10.051283 5.708333 15 C 5.705196 6.848982 3.166101 10.353205 6.717507 16 C 4.736530 6.420755 1.301190 8.886270 5.995701 17 C 6.081374 8.065481 2.308009 7.753436 7.398743 18 C 5.284358 7.388154 1.381191 6.860739 6.590708 19 C 8.279903 10.440629 6.489054 1.157718 9.161345 20 C 5.670747 7.897839 2.466489 5.386493 6.901262 21 C 6.584484 8.831943 3.731378 4.830817 7.779354 22 C 7.306487 9.560833 4.876783 3.507953 8.398340 23 C 7.221328 9.439917 5.083079 2.596146 8.218898 24 C 6.397037 8.570008 4.250933 3.509539 7.389292 25 C 5.566188 7.756544 2.869542 4.833136 6.686021 26 C 3.978693 4.260551 4.437488 11.381270 4.575084 27 C 4.322964 4.305401 5.222549 11.599598 4.647592 28 C 5.389972 4.840271 6.571124 12.929727 5.466861 29 C 6.083126 5.309313 7.227446 13.990063 6.150531 30 C 5.843932 5.269015 6.685740 13.817503 6.095156 31 C 4.859056 4.763402 5.349149 12.575035 5.355979 32 H 2.099207 2.151594 6.380473 9.735642 1.080589 33 H 3.230348 2.149850 6.130040 12.292412 3.149119 34 H 3.184530 4.939145 1.996284 8.188129 4.300778 35 H 5.108035 6.107519 3.321352 10.945044 6.144379 36 H 6.957263 8.965102 3.350487 7.704956 8.263784 37 H 6.952139 9.151478 4.067918 5.637019 8.172955 38 H 8.139181 10.377357 5.836366 3.485727 9.203253 39 H 6.652195 8.716463 4.893915 3.488759 7.522136 40 H 5.146841 7.227896 2.520392 5.649502 6.236729 41 H 4.117557 4.374744 4.992362 10.825828 4.447752 42 H 7.020244 6.016814 8.302769 15.001200 6.959648 43 H 6.640607 5.952172 7.431855 14.707589 6.870608 44 H 3.261987 3.974661 4.036349 10.907604 4.128459 45 H 2.514252 4.194641 2.729280 9.137438 3.750335 46 H 5.575814 6.859393 2.970290 9.616400 6.573423 47 H 6.619098 7.851084 3.465972 10.531825 7.694372 48 H 6.029984 6.829785 4.171015 11.311895 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756164 2.548380 1.560126 0.000000 15 C 5.825256 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956443 2.519248 1.506547 2.483372 17 C 7.214476 4.761991 4.812061 3.914128 4.678564 18 C 6.674035 4.354091 4.270817 3.670322 4.345712 19 C 10.400493 8.933170 8.942116 8.924770 9.257286 20 C 7.397375 5.332078 5.290030 4.937468 5.477218 21 C 8.384917 6.363238 6.525756 6.143771 6.767204 22 C 9.270132 7.443629 7.596301 7.343459 7.881426 23 C 9.271416 7.635726 7.632740 7.538686 7.920487 24 C 8.389171 6.804432 6.612790 6.601530 6.860783 25 C 7.406371 5.607231 5.355509 5.238503 5.550056 26 C 3.204735 2.505950 1.524018 2.531182 3.008093 27 C 3.581208 3.566356 2.536460 3.624468 3.678046 28 C 4.212656 4.696449 3.806789 4.770071 4.688067 29 C 4.522279 5.052049 4.347542 5.121793 5.142007 30 C 4.224754 4.366844 3.843047 4.414748 4.684284 31 C 3.570041 3.090480 2.553975 3.112023 3.646441 32 H 3.131142 4.457894 5.180794 6.613880 7.562438 33 H 1.081539 2.859105 3.531492 4.813189 5.838035 34 H 4.318445 2.635005 1.931290 2.521941 3.087164 35 H 4.885359 2.765288 2.165576 1.093144 2.160361 36 H 8.138214 5.719110 5.870137 4.950114 5.679517 37 H 8.620141 6.508259 6.806808 6.303675 7.044456 38 H 10.108598 8.302757 8.556051 8.275101 8.863072 39 H 8.643990 7.270299 6.963183 7.082453 7.203622 40 H 6.853492 5.127537 4.644037 4.613839 4.771957 41 H 3.884456 3.816378 2.738217 3.875898 3.821546 42 H 5.345787 6.096883 5.430437 6.173879 6.111707 43 H 4.883274 5.043547 4.687997 5.084986 5.401484 44 H 2.742175 1.091383 2.188267 2.814225 4.237460 45 H 3.313247 1.091540 2.178847 2.763496 4.186623 46 H 5.991914 4.195690 2.767956 2.164035 1.091870 47 H 6.786327 4.711890 3.502371 2.170383 1.092123 48 H 5.787551 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327931 6.781749 27 C 4.888407 7.255707 6.591165 10.609832 7.425904 28 C 6.138535 8.540382 7.941088 11.958262 8.807420 29 C 6.574915 8.973693 8.563277 12.979130 9.578880 30 C 5.853508 8.176280 7.947073 12.757360 9.094503 31 C 4.505102 6.810739 6.585070 11.495750 7.753088 32 H 6.788913 8.019770 7.120544 8.983457 7.223169 33 H 5.690463 7.598466 7.197692 11.301031 8.072311 34 H 2.504683 4.260987 3.244875 7.134559 3.842407 35 H 2.120529 4.257472 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736320 2.724473 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774801 4.025591 2.684693 4.598869 2.150006 41 H 4.927423 7.185820 6.345011 9.879727 6.994633 42 H 7.640293 10.040524 9.641593 14.004917 10.652592 43 H 6.486264 8.714660 8.629121 13.629436 9.850482 44 H 3.346447 5.072559 4.942850 9.818251 6.063564 45 H 2.568048 3.920118 3.501867 8.053046 4.426050 46 H 2.756481 4.792954 4.176459 8.557168 5.071396 47 H 2.695910 4.495562 4.397024 9.427609 5.582293 48 H 3.437557 5.712119 5.400466 10.232192 6.522805 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090374 9.055529 7.963836 6.747993 27 C 8.745401 9.665196 9.434394 8.229439 7.135672 28 C 10.127240 11.051314 10.803428 9.580452 8.506767 29 C 10.857427 11.880527 11.761684 10.597285 9.443592 30 C 10.304822 11.424992 11.467211 10.398930 9.160054 31 C 8.941150 10.082204 10.179487 9.159742 7.891877 32 H 8.018114 8.471267 8.183248 7.399697 6.885472 33 H 9.083752 10.056184 10.119587 9.224184 8.159501 34 H 5.164901 6.049796 5.881155 4.765435 3.585580 35 H 6.797231 8.069103 8.395334 7.546509 6.170296 36 H 2.925418 4.245399 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335567 9.140749 8.776170 7.516130 6.523516 42 H 11.936921 12.950531 12.805814 11.622183 10.488543 43 H 11.010289 12.182485 12.310675 11.291787 10.020971 44 H 7.008331 8.169271 8.490660 7.734527 6.499930 45 H 5.359759 6.452235 6.740481 6.028846 4.845829 46 H 6.428543 7.414052 7.283381 6.127370 4.895886 47 H 6.782576 7.935649 8.076648 7.110037 5.797906 48 H 7.827484 8.928383 8.918394 7.807359 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544922 5.476047 6.264524 7.038969 7.092971 33 H 3.034780 3.512264 3.880216 3.869203 3.431269 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741192 4.020846 4.968501 5.019573 4.063756 36 H 7.287582 8.329535 9.607634 10.007333 9.163348 37 H 8.326108 9.169412 10.532893 11.146676 10.470429 38 H 10.063557 10.683269 12.069438 12.867070 12.364921 39 H 8.202687 8.286500 9.589967 10.701465 10.643122 40 H 5.939789 6.211899 7.563690 8.552706 8.362264 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741298 3.983136 4.909235 4.960300 4.027789 45 H 3.456949 4.471116 5.687873 6.111807 5.415212 46 H 3.349247 3.698022 4.806162 5.522567 5.295055 47 H 4.008992 4.733383 5.660671 5.994464 5.439580 48 H 2.668672 3.179045 3.942081 4.286193 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393494 0.000000 33 H 2.978149 4.163943 0.000000 34 H 4.435483 4.928640 4.897649 0.000000 35 H 2.794235 7.125438 4.732068 3.525413 0.000000 36 H 7.802129 8.839831 8.525059 5.301011 5.200431 37 H 9.088653 8.481697 9.249781 5.693080 6.803283 38 H 11.008786 9.237504 10.896748 7.073187 8.938341 39 H 9.476056 7.437544 9.508709 5.044915 8.090182 40 H 7.150029 6.496075 7.571630 2.796111 5.628843 41 H 3.371672 5.128926 4.093376 3.183355 4.515384 42 H 3.388311 7.799589 4.631017 6.936517 6.026704 43 H 2.134222 7.888164 3.953950 6.557564 4.531532 44 H 2.794352 5.163903 2.704171 3.625318 2.586075 45 H 4.097225 4.597394 3.802842 2.518764 3.093419 46 H 4.291464 7.307739 6.166815 2.638707 3.062679 47 H 4.444622 8.538647 6.761846 3.911812 2.516202 48 H 3.115899 7.775875 5.644755 3.736527 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307186 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872408 10.181837 7.468398 5.552252 42 H 11.069565 12.229787 13.941316 11.687600 9.578407 43 H 9.649596 11.089925 13.089015 11.590442 9.267715 44 H 5.959317 7.005689 8.971320 8.263990 6.072753 45 H 4.826636 5.466974 7.273219 6.602164 4.538031 46 H 5.805932 6.864299 8.441842 6.355390 4.010026 47 H 5.389043 6.971809 8.869954 7.526409 5.130872 48 H 6.710901 8.106941 9.920522 8.073308 5.681902 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957375 4.500018 0.000000 45 H 4.551778 7.167040 6.063526 1.778651 0.000000 46 H 3.526543 6.486296 6.131784 4.755637 4.373540 47 H 4.898589 6.915769 6.024327 4.920833 4.846717 48 H 3.518232 5.189463 4.628735 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459472723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2048 95. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2082 343. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000147 -0.000003582 -0.000001714 2 9 -0.000001071 -0.000001540 -0.000000370 3 9 0.000001554 0.000003788 0.000001314 4 8 0.000000632 0.000001118 0.000000322 5 7 -0.000002410 0.000000868 0.000001284 6 7 -0.000002589 0.000001741 0.000001559 7 7 -0.000003461 0.000002772 0.000002415 8 7 0.000000570 -0.000001247 -0.000000613 9 7 0.000001143 0.000001245 0.000000181 10 6 -0.000003271 0.000002766 0.000002367 11 6 -0.000003038 0.000001495 0.000001719 12 6 -0.000001672 -0.000000348 0.000000370 13 6 -0.000000109 0.000000060 0.000000105 14 6 0.000000751 -0.000001336 -0.000000924 15 6 0.000002423 -0.000000992 -0.000001215 16 6 0.000000736 -0.000002001 -0.000000944 17 6 0.000000146 -0.000003351 -0.000001552 18 6 0.000000550 -0.000001898 -0.000001326 19 6 0.000001245 0.000000646 0.000000195 20 6 0.000000555 -0.000001259 -0.000000743 21 6 -0.000000014 -0.000001899 -0.000001054 22 6 0.000000013 -0.000001224 -0.000000612 23 6 0.000000824 0.000000079 -0.000000329 24 6 0.000001473 0.000000729 -0.000000264 25 6 0.000001194 0.000000130 -0.000000359 26 6 0.000000155 0.000000531 0.000000319 27 6 0.000000957 0.000001945 0.000000549 28 6 0.000000863 0.000002501 0.000000829 29 6 0.000000438 0.000001607 0.000000690 30 6 -0.000000201 0.000000265 0.000000132 31 6 -0.000000543 -0.000000112 -0.000000011 32 1 -0.000003479 0.000003615 0.000002807 33 1 -0.000003066 0.000001128 0.000001466 34 1 0.000000582 0.000000692 0.000000155 35 1 0.000000205 -0.000002069 -0.000001084 36 1 -0.000000178 -0.000004175 -0.000001931 37 1 -0.000000619 -0.000002977 -0.000001190 38 1 -0.000000316 -0.000001835 -0.000000719 39 1 0.000002078 0.000001767 0.000000209 40 1 0.000001784 0.000000610 -0.000000237 41 1 0.000001244 0.000002622 0.000000866 42 1 0.000000501 0.000002075 0.000000851 43 1 -0.000000717 -0.000000408 0.000000055 44 1 -0.000002285 -0.000001075 0.000000178 45 1 -0.000001855 -0.000000748 0.000000251 46 1 0.000002902 -0.000000160 -0.000000999 47 1 0.000002930 -0.000001935 -0.000001848 48 1 0.000002594 -0.000000627 -0.000001151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004175 RMS 0.000001581 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 0.000000076 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= 4.77D-11 DEPred=-3.40D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.23149701D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90477 A21 1.91374 0.00000 0.00000 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-0.00000 0.02513 D103 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01007 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-5.049291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962837 7.941770 6.658634 2 9 0 -2.021707 10.798187 2.891752 3 9 0 2.340185 9.548746 -0.065726 4 8 0 1.107798 8.410853 4.429588 5 7 0 1.137089 11.162305 5.060776 6 7 0 2.176204 10.890509 5.875305 7 7 0 2.718702 12.534351 4.423053 8 7 0 -0.480988 7.355501 6.489424 9 7 0 3.709294 4.232186 12.047973 10 6 0 3.097524 11.737516 5.457428 11 6 0 1.479944 12.138153 4.199606 12 6 0 -0.086339 10.389898 5.134526 13 6 0 -0.045573 9.171327 4.177176 14 6 0 -1.328635 8.303233 4.362011 15 6 0 -1.298274 7.074201 3.443621 16 6 0 -1.460440 7.856846 5.794858 17 6 0 -2.194761 7.253747 8.032000 18 6 0 -0.875185 7.013598 7.768251 19 6 0 2.936666 4.705157 11.327101 20 6 0 0.108129 6.427765 8.697548 21 6 0 -0.141832 6.380004 10.075026 22 6 0 0.780164 5.813313 10.940733 23 6 0 1.975515 5.291900 10.432116 24 6 0 2.241529 5.342597 9.059744 25 6 0 1.310123 5.908360 8.201726 26 6 0 0.055305 9.666600 2.739413 27 6 0 1.169667 9.361774 1.958942 28 6 0 1.257004 9.855247 0.666164 29 6 0 0.273923 10.652344 0.102174 30 6 0 -0.842611 10.962853 0.872001 31 6 0 -0.929582 10.468152 2.162340 32 1 0 4.073965 11.786823 5.917650 33 1 0 0.802397 12.521198 3.448650 34 1 0 0.991284 7.991035 5.300442 35 1 0 -2.195748 8.921205 4.114646 36 1 0 -2.751447 7.047964 8.934051 37 1 0 -1.055057 6.804017 10.478690 38 1 0 0.586023 5.779372 12.006711 39 1 0 3.170461 4.937963 8.674108 40 1 0 1.505493 5.945608 7.136323 41 1 0 1.963399 8.748371 2.365279 42 1 0 0.385686 11.017474 -0.911577 43 1 0 -1.644753 11.582218 0.488336 44 1 0 -0.932503 11.037375 4.898101 45 1 0 -0.174751 10.048421 6.167501 46 1 0 -0.407931 6.477770 3.652762 47 1 0 -2.183959 6.456635 3.607654 48 1 0 -1.277920 7.380566 2.395351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820191 0.000000 3 F 8.713290 5.416076 0.000000 4 O 4.664628 4.225885 4.798065 0.000000 5 N 5.452925 3.849056 5.507453 2.823074 0.000000 6 N 5.976488 5.150977 6.092870 3.062725 1.347995 7 N 7.639994 5.275473 5.404281 4.426996 2.188766 8 N 2.555762 5.212404 7.465878 2.807300 4.376182 9 N 9.344695 12.640931 13.299699 9.070216 10.171712 10 C 7.251108 5.802720 5.989116 4.010256 2.081227 11 C 6.587469 3.970837 5.063408 3.752886 1.345898 12 C 4.073141 2.990382 5.799843 2.416510 1.448733 13 C 4.022421 2.864279 4.882264 1.404385 2.478595 14 C 2.841786 2.977718 5.883570 2.439745 3.839578 15 C 3.722869 3.833535 5.628257 2.923688 5.025811 16 C 1.735085 4.170675 7.187052 2.960866 4.267562 17 C 1.717397 6.246211 9.560644 5.022266 5.933483 18 C 2.539891 6.278365 8.839501 4.126889 5.347097 19 C 8.189895 11.526734 12.394057 8.040685 9.176059 20 C 3.984999 7.572586 9.566482 4.811180 6.058114 21 C 4.697757 8.640238 10.910371 6.128368 7.046187 22 C 6.072624 9.873477 11.727287 7.017803 7.956947 23 C 6.756353 10.156479 11.333950 6.819907 8.000995 24 C 6.293366 9.272690 10.048663 5.669029 7.147065 25 C 4.977357 7.950304 9.091986 4.531273 6.123680 26 C 5.238751 2.370164 3.619858 2.354004 2.965824 27 C 6.417250 3.621917 2.346136 2.648050 3.586689 28 C 7.574836 4.073367 1.342717 4.033844 4.586435 29 C 7.798140 3.615651 2.348522 4.944304 5.058937 30 C 6.863484 2.344521 3.606829 4.793039 4.637329 31 C 5.543770 1.354143 4.062137 3.677473 3.626831 32 H 8.052955 6.876822 6.619349 4.733883 3.122419 33 H 6.741820 3.354767 4.852948 4.236797 2.134843 34 H 4.181170 4.770745 5.748196 0.973760 3.183654 35 H 2.831888 2.246959 6.200323 3.357538 4.126196 36 H 2.453793 7.148851 10.638356 6.086167 6.859357 37 H 4.418929 8.628408 11.412533 6.622046 7.290677 38 H 6.772909 10.727126 12.768281 8.038017 8.804865 39 H 7.120557 9.733266 9.916319 5.859308 7.478851 40 H 4.917196 7.348812 8.096223 3.682662 5.626504 41 H 6.584171 4.512205 2.586958 2.259944 3.711546 42 H 8.830666 4.506544 2.587024 5.986983 6.021178 43 H 7.284421 2.556014 4.507962 5.759129 5.368629 44 H 4.099330 2.295433 6.129118 3.358713 2.079731 45 H 3.528826 3.834570 6.740008 2.710517 2.046095 46 H 4.207863 4.674336 5.550692 2.576373 5.129762 47 H 3.481487 4.403172 6.597177 3.915380 5.940055 48 H 4.618385 3.532672 4.883501 3.300191 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.464761 6.428716 0.000000 9 N 9.207902 11.315769 7.629615 0.000000 10 C 1.319421 1.359553 5.750897 10.006974 0.000000 11 C 2.202126 1.319630 5.653519 11.360950 2.087868 12 C 2.432790 3.601823 3.346500 10.005998 3.472366 13 C 3.282609 4.360229 2.972087 10.022155 4.254813 14 C 4.611719 5.855511 2.478425 10.051277 5.708337 15 C 5.705199 6.848987 3.166071 10.353147 6.717512 16 C 4.736534 6.420757 1.301190 8.886268 5.995706 17 C 6.081341 8.065444 2.308010 7.753433 7.398708 18 C 5.284379 7.388172 1.381191 6.860738 6.590730 19 C 8.280034 10.440769 6.489052 1.157718 9.161495 20 C 5.670809 7.897897 2.466488 5.386492 6.901327 21 C 6.584498 8.831956 3.731376 4.830818 7.779369 22 C 7.306532 9.560880 4.876781 3.507955 8.398391 23 C 7.221442 9.440035 5.083077 2.596146 8.219026 24 C 6.397206 8.570176 4.250932 3.509538 7.389479 25 C 5.566340 7.756689 2.869542 4.833135 6.686182 26 C 3.978691 4.260554 4.437496 11.381291 4.575084 27 C 4.322966 4.305414 5.222553 11.599609 4.647599 28 C 5.389976 4.840286 6.571126 12.929737 5.466869 29 C 6.083127 5.309321 7.227449 13.990079 6.150534 30 C 5.843930 5.269015 6.685746 13.817527 6.095154 31 C 4.859053 4.763399 5.349158 12.575062 5.355975 32 H 2.099207 2.151594 6.380528 9.735830 1.080589 33 H 3.230347 2.149850 6.130074 12.292523 3.149120 34 H 3.184565 4.939180 1.996288 8.188144 4.300815 35 H 5.108037 6.107516 3.321356 10.945049 6.144380 36 H 6.957214 8.965047 3.350487 7.704952 8.263732 37 H 6.952095 9.151433 4.067915 5.637021 8.172907 38 H 8.139197 10.377375 5.836364 3.485729 9.203272 39 H 6.652417 8.716689 4.893915 3.488757 7.522384 40 H 5.147044 7.228087 2.520393 5.649501 6.236942 41 H 4.117563 4.374764 4.992363 10.825832 4.447765 42 H 7.020245 6.016822 8.302770 15.001215 6.959652 43 H 6.640603 5.952167 7.431861 14.707617 6.870603 44 H 3.261986 3.974657 4.036381 10.907683 4.128457 45 H 2.514256 4.194641 2.729328 9.137524 3.750337 46 H 5.575815 6.859398 2.970253 9.616328 6.573428 47 H 6.619101 7.851088 3.465930 10.531742 7.694376 48 H 6.029987 6.829791 4.170991 11.311840 6.892303 11 12 13 14 15 11 C 0.000000 12 C 2.526601 0.000000 13 C 3.336130 1.550193 0.000000 14 C 4.756164 2.548381 1.560127 0.000000 15 C 5.825257 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956440 2.519246 1.506547 2.483374 17 C 7.214438 4.761957 4.812046 3.914130 4.678583 18 C 6.674049 4.354100 4.270816 3.670320 4.345699 19 C 10.400608 8.933242 8.942139 8.924764 9.257232 20 C 7.397424 5.332114 5.290040 4.937464 5.477189 21 C 8.384927 6.363244 6.525748 6.143766 6.767186 22 C 9.270171 7.443654 7.596302 7.343454 7.881398 23 C 9.271513 7.635789 7.632760 7.538681 7.920439 24 C 8.389311 6.804524 6.612827 6.601525 6.860722 25 C 7.406492 5.607317 5.355546 5.238499 5.549999 26 C 3.204736 2.505951 1.524019 2.531182 3.008092 27 C 3.581218 3.566360 2.536462 3.624467 3.678042 28 C 4.212668 4.696454 3.806791 4.770069 4.688062 29 C 4.522285 5.052052 4.347543 5.121789 5.142001 30 C 4.224753 4.366846 3.843048 4.414744 4.684279 31 C 3.570037 3.090481 2.553975 3.112020 3.646440 32 H 3.131143 4.457894 5.180798 6.613887 7.562446 33 H 1.081540 2.859103 3.531493 4.813185 5.838032 34 H 4.318473 2.635022 1.931292 2.521932 3.087142 35 H 4.885354 2.765289 2.165577 1.093144 2.160361 36 H 8.138161 5.719066 5.870118 4.950116 5.679544 37 H 8.620100 6.508228 6.806783 6.303670 7.044455 38 H 10.108613 8.302766 8.556043 8.275096 8.863050 39 H 8.644174 7.270418 6.963235 7.082449 7.203548 40 H 6.853653 5.127653 4.644095 4.613836 4.771884 41 H 3.884470 3.816382 2.738217 3.875897 3.821542 42 H 5.345794 6.096887 5.430438 6.173875 6.111700 43 H 4.883269 5.043547 4.687997 5.084981 5.401479 44 H 2.742171 1.091383 2.188267 2.814222 4.237458 45 H 3.313247 1.091540 2.178847 2.763498 4.186623 46 H 5.991914 4.195687 2.767952 2.164035 1.091870 47 H 6.786327 4.711890 3.502370 2.170382 1.092122 48 H 5.787554 4.240168 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224381 1.366936 0.000000 19 C 7.737790 6.609428 5.703027 0.000000 20 C 3.595594 2.535449 1.474348 4.228776 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972969 4.402926 3.774322 2.455156 2.420962 23 C 6.315766 5.196210 4.264612 1.438428 2.790349 24 C 5.539450 4.938565 3.764852 2.455698 2.420779 25 C 4.155194 3.758069 2.486971 3.723077 1.400147 26 C 3.861144 6.236676 5.761375 10.327949 6.781756 27 C 4.888406 7.255699 6.591162 10.609843 7.425906 28 C 6.138534 8.540375 7.941085 11.958271 8.807421 29 C 6.574911 8.973683 8.563274 12.979145 9.578883 30 C 5.853504 8.176268 7.947071 12.757382 9.094510 31 C 4.505098 6.810725 6.585070 11.495774 7.753097 32 H 6.788920 8.019737 7.120568 8.983629 7.223239 33 H 5.690456 7.598426 7.197700 11.301132 8.072351 34 H 2.504676 4.260971 3.244869 7.134572 3.842409 35 H 2.120530 4.257473 4.328011 9.804909 5.703340 36 H 3.489345 1.079789 2.209215 6.600762 2.935602 37 H 4.817787 2.736325 2.724473 4.588995 2.160332 38 H 6.862290 5.069996 4.650052 2.672327 3.405782 39 H 6.185079 5.878840 4.636388 2.673430 3.405574 40 H 3.774800 4.025585 2.684691 4.598869 2.150006 41 H 4.927423 7.185814 6.345007 9.879731 6.994632 42 H 7.640289 10.040514 9.641589 14.004931 10.652594 43 H 6.486258 8.714645 8.629119 13.629461 9.850490 44 H 3.346439 5.072520 4.942856 9.818324 6.063598 45 H 2.568045 3.920076 3.501879 8.053127 4.426094 46 H 2.756483 4.792977 4.176445 8.557100 5.071360 47 H 2.695910 4.495591 4.397006 9.427531 5.582251 48 H 3.437558 5.712135 5.400456 10.232141 6.522780 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790595 2.428020 1.398834 0.000000 25 C 2.416583 2.791424 2.407780 1.387011 0.000000 26 C 8.040634 9.090373 9.055544 7.963866 6.748022 27 C 8.745388 9.665187 9.434402 8.229463 7.135696 28 C 10.127228 11.051306 10.803435 9.580474 8.506788 29 C 10.857418 11.880524 11.761695 10.597308 9.443614 30 C 10.304818 11.424995 11.467229 10.398958 9.160078 31 C 8.941147 10.082209 10.179507 9.159773 7.891905 32 H 8.018130 8.471322 8.183393 7.399907 6.885648 33 H 9.083760 10.056218 10.119671 9.224304 8.159604 34 H 5.164884 6.049787 5.881167 4.765469 3.585617 35 H 6.797236 8.069108 8.395339 7.546513 6.170299 36 H 2.925421 4.245399 5.260431 5.277678 4.281512 37 H 1.084764 2.136122 3.387187 3.875131 3.403064 38 H 2.149868 1.084044 2.155845 3.408238 3.875418 39 H 3.874704 3.408422 2.154938 1.084139 2.150737 40 H 3.396816 3.875195 3.392714 2.145909 1.083809 41 H 8.335549 9.140734 8.776173 7.516151 6.523539 42 H 11.936912 12.950527 12.805824 11.622205 10.488562 43 H 11.010288 12.182491 12.310695 11.291816 10.020996 44 H 7.008340 8.169299 8.490723 7.734614 6.500008 45 H 5.359769 6.452266 6.740555 6.028952 4.845929 46 H 6.428519 7.414013 7.283320 6.127293 4.895816 47 H 6.782556 7.935611 8.076578 7.109945 5.797820 48 H 7.827467 8.928356 8.918350 7.807303 6.525286 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403753 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393038 1.384654 32 H 5.544922 5.476055 6.264532 7.038972 7.092969 33 H 3.034781 3.512275 3.880231 3.869212 3.431269 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741189 4.020843 4.968496 5.019566 4.063749 36 H 7.287568 8.329526 9.607626 10.007320 9.163333 37 H 8.326085 9.169385 10.532867 11.146653 10.470411 38 H 10.063548 10.683253 12.069422 12.867060 12.364919 39 H 8.202732 8.286539 9.590003 10.701501 10.643163 40 H 5.939835 6.211943 7.563727 8.552740 8.362300 41 H 2.150336 1.082305 2.147361 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381456 2.166818 1.083626 44 H 2.741300 3.983140 4.909242 4.960305 4.027793 45 H 3.456950 4.471119 5.687877 6.111810 5.415214 46 H 3.349243 3.698015 4.806154 5.522559 5.295049 47 H 4.008992 4.733380 5.660666 5.994459 5.439578 48 H 2.668673 3.179043 3.942076 4.286187 3.916997 31 32 33 34 35 31 C 0.000000 32 H 6.393491 0.000000 33 H 2.978144 4.163944 0.000000 34 H 4.435484 4.928679 4.897671 0.000000 35 H 2.794230 7.125440 4.732058 3.525408 0.000000 36 H 7.802112 8.839780 8.525006 5.300994 5.200433 37 H 9.088636 8.481645 9.249743 5.693046 6.803287 38 H 11.008785 9.237524 10.896762 7.073169 8.938347 39 H 9.476099 7.437826 9.508869 5.044966 8.090186 40 H 7.150069 6.496307 7.571767 2.796183 5.628844 41 H 3.371672 5.128939 4.093390 3.183355 4.515381 42 H 3.388311 7.799592 4.631027 6.936517 6.026696 43 H 2.134222 7.888159 3.953946 6.557564 4.531525 44 H 2.794354 5.163901 2.704166 3.625330 2.586072 45 H 4.097226 4.597397 3.802840 2.518782 3.093422 46 H 4.291459 7.307746 6.166812 2.638678 3.062679 47 H 4.444622 8.538653 6.761843 3.911787 2.516205 48 H 3.115898 7.775883 5.644754 3.736511 2.484342 36 37 38 39 40 36 H 0.000000 37 H 2.307197 0.000000 38 H 4.710548 2.465338 0.000000 39 H 6.291953 4.959201 4.300410 0.000000 40 H 4.750637 4.297057 4.959207 2.480373 0.000000 41 H 8.262562 8.872375 10.181814 7.468436 5.552298 42 H 11.069554 12.229765 13.941306 11.687634 9.578438 43 H 9.649578 11.089911 13.089016 11.590482 9.267748 44 H 5.959266 7.005663 8.971334 8.264101 6.072853 45 H 4.826583 5.466941 7.273233 6.602295 4.538161 46 H 5.805963 6.864292 8.441811 6.355298 4.009935 47 H 5.389083 6.971816 8.869929 7.526296 5.130760 48 H 6.710925 8.106938 9.920501 8.073239 5.681840 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476715 5.957380 4.500021 0.000000 45 H 4.551781 7.167043 6.063527 1.778649 0.000000 46 H 3.526534 6.486288 6.131779 4.755633 4.373538 47 H 4.898584 6.915763 6.024325 4.920831 4.846716 48 H 3.518230 5.189456 4.628731 4.444696 4.750110 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722627 0.0650263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9444805109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000050 0.000028 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3588 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000165 -0.000003561 -0.000001836 2 9 -0.000000943 -0.000001447 -0.000000585 3 9 0.000001880 0.000003704 0.000001020 4 8 0.000000636 0.000000876 0.000000299 5 7 -0.000002719 0.000001657 0.000000985 6 7 -0.000002169 0.000001271 0.000001806 7 7 -0.000003162 0.000002345 0.000002067 8 7 0.000000430 -0.000000635 -0.000000890 9 7 0.000000902 0.000001449 0.000000076 10 6 -0.000003600 0.000003263 0.000002379 11 6 -0.000002980 0.000001456 0.000002337 12 6 -0.000002003 -0.000001352 0.000000065 13 6 -0.000000733 0.000001001 -0.000000354 14 6 0.000000911 -0.000001542 -0.000000814 15 6 0.000002632 -0.000000942 -0.000001037 16 6 0.000000740 -0.000002080 -0.000001342 17 6 0.000000020 -0.000003416 -0.000001892 18 6 0.000000400 -0.000002183 -0.000000531 19 6 0.000001355 0.000000576 0.000000075 20 6 0.000000861 -0.000001319 -0.000000821 21 6 0.000000136 -0.000002156 -0.000001317 22 6 0.000000830 -0.000001592 -0.000000988 23 6 0.000000503 0.000000226 -0.000000266 24 6 0.000001397 0.000000710 0.000000616 25 6 0.000000946 0.000000352 -0.000000114 26 6 0.000000150 0.000000273 0.000000230 27 6 0.000000907 0.000001912 0.000000671 28 6 0.000000315 0.000002562 0.000001591 29 6 0.000000739 0.000001621 0.000000332 30 6 -0.000000277 0.000000249 0.000000346 31 6 -0.000000606 -0.000000165 0.000000404 32 1 -0.000003499 0.000003628 0.000002712 33 1 -0.000002957 0.000001165 0.000001548 34 1 0.000000718 0.000000715 0.000000225 35 1 0.000000183 -0.000002017 -0.000000954 36 1 -0.000000135 -0.000004145 -0.000002013 37 1 -0.000000734 -0.000002959 -0.000001203 38 1 -0.000000269 -0.000001839 -0.000000877 39 1 0.000001944 0.000001853 0.000000279 40 1 0.000001737 0.000000666 -0.000000367 41 1 0.000001277 0.000002651 0.000000780 42 1 0.000000457 0.000002096 0.000000873 43 1 -0.000000708 -0.000000380 -0.000000007 44 1 -0.000002277 -0.000000948 0.000000102 45 1 -0.000001554 -0.000000736 0.000000381 46 1 0.000002772 -0.000000156 -0.000001084 47 1 0.000002766 -0.000002051 -0.000001864 48 1 0.000002614 -0.000000656 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004145 RMS 0.000001605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000862 RMS 0.000000159 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= 4.09D-12 DEPred=-5.05D-11 R=-8.11D-02 Trust test=-8.11D-02 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.39198074D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47236 0.52764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65390 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04051 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 -0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 -0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 -0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 0.00000 2.14299 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 -0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90477 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93138 -0.00000 -0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00000 0.00000 1.92783 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91094 0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 -0.00000 -0.00000 0.00000 -0.00000 1.91031 A32 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 -0.00000 -0.00000 -0.00000 1.89426 A39 1.98768 0.00000 -0.00000 0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11044 -0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 -0.00000 0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 -0.00000 0.00000 0.00000 2.08473 A47 2.20437 0.00000 0.00000 -0.00000 0.00000 2.20437 A48 2.11105 0.00000 -0.00000 0.00000 -0.00000 2.11105 A49 2.09065 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A52 2.09766 -0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 -0.00000 0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 -0.00000 0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 -0.00000 0.00000 2.08301 A65 2.09563 0.00000 -0.00000 0.00000 -0.00000 2.09563 A66 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04700 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 -0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 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-0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D123 -0.01007 -0.00000 -0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.898680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962855 7.941722 6.658614 2 9 0 -2.021704 10.798205 2.891766 3 9 0 2.340170 9.548753 -0.065733 4 8 0 1.107787 8.410831 4.429572 5 7 0 1.137107 11.162278 5.060782 6 7 0 2.176223 10.890462 5.875304 7 7 0 2.718737 12.534304 4.423058 8 7 0 -0.480992 7.355508 6.489423 9 7 0 3.709314 4.232262 12.047994 10 6 0 3.097552 11.737459 5.457429 11 6 0 1.479972 12.138125 4.199616 12 6 0 -0.086329 10.389882 5.134531 13 6 0 -0.045579 9.171318 4.177171 14 6 0 -1.328646 8.303234 4.362007 15 6 0 -1.298301 7.074207 3.443609 16 6 0 -1.460448 7.856837 5.794851 17 6 0 -2.194776 7.253704 8.031981 18 6 0 -0.875193 7.013586 7.768244 19 6 0 2.936682 4.705217 11.327116 20 6 0 0.108127 6.427770 8.697546 21 6 0 -0.141850 6.379984 10.075020 22 6 0 0.780151 5.813311 10.940731 23 6 0 1.975525 5.291940 10.432125 24 6 0 2.241554 5.342661 9.059758 25 6 0 1.310142 5.908407 8.201734 26 6 0 0.055298 9.666600 2.739412 27 6 0 1.169655 9.361773 1.958936 28 6 0 1.256993 9.855256 0.666163 29 6 0 0.273918 10.652366 0.102182 30 6 0 -0.842611 10.962877 0.872014 31 6 0 -0.929584 10.468166 2.162349 32 1 0 4.073996 11.786751 5.917646 33 1 0 0.802428 12.521184 3.448665 34 1 0 0.991279 7.991022 5.300431 35 1 0 -2.195756 8.921214 4.114651 36 1 0 -2.751467 7.047903 8.934026 37 1 0 -1.055094 6.803965 10.478677 38 1 0 0.585998 5.779353 12.006706 39 1 0 3.170503 4.938060 8.674129 40 1 0 1.505525 5.945673 7.136333 41 1 0 1.963385 8.748360 2.365265 42 1 0 0.385682 11.017505 -0.911567 43 1 0 -1.644749 11.582252 0.488355 44 1 0 -0.932486 11.037370 4.898113 45 1 0 -0.174738 10.048398 6.167503 46 1 0 -0.407964 6.477765 3.652743 47 1 0 -2.183993 6.456650 3.607639 48 1 0 -1.277945 7.380579 2.395341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820208 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664635 4.225886 4.798063 0.000000 5 N 5.452957 3.849060 5.507448 2.823074 0.000000 6 N 5.976518 5.150981 6.092864 3.062722 1.347996 7 N 7.640027 5.275479 5.404265 4.426989 2.188767 8 N 2.555762 5.212397 7.465879 2.807296 4.376158 9 N 9.344696 12.640913 13.299700 9.070212 10.171652 10 C 7.251138 5.802724 5.989105 4.010251 2.081227 11 C 6.587502 3.970843 5.063397 3.752882 1.345898 12 C 4.073171 2.990384 5.799840 2.416510 1.448734 13 C 4.022433 2.864279 4.882263 1.404386 2.478595 14 C 2.841784 2.977720 5.883572 2.439743 3.839578 15 C 3.722846 3.833536 5.628262 2.923687 5.025812 16 C 1.735085 4.170678 7.187053 2.960866 4.267562 17 C 1.717397 6.246219 9.560647 5.022272 5.933500 18 C 2.539891 6.278365 8.839504 4.126892 5.347088 19 C 8.189897 11.526718 12.394058 8.040681 9.176004 20 C 3.985000 7.572579 9.566484 4.811180 6.058087 21 C 4.697757 8.640235 10.910380 6.128378 7.046180 22 C 6.072624 9.873470 11.727295 7.017810 7.956926 23 C 6.756354 10.156466 11.333951 6.819904 8.000946 24 C 6.293368 9.272672 10.048658 5.669014 7.146996 25 C 4.977359 7.950288 9.091980 4.531256 6.123617 26 C 5.238759 2.370164 3.619858 2.354003 2.965825 27 C 6.417255 3.621917 2.346136 2.648048 3.586687 28 C 7.574840 4.073367 1.342717 4.033841 4.586431 29 C 7.798147 3.615651 2.348522 4.944302 5.058935 30 C 6.863495 2.344520 3.606829 4.793038 4.637329 31 C 5.543782 1.354143 4.062138 3.677473 3.626833 32 H 8.052984 6.876826 6.619336 4.733877 3.122419 33 H 6.741854 3.354775 4.852937 4.236794 2.134843 34 H 4.181181 4.770745 5.748195 0.973760 3.183640 35 H 2.831889 2.246962 6.200327 3.357538 4.126197 36 H 2.453792 7.148862 10.638360 6.086175 6.859381 37 H 4.418928 8.628413 11.412549 6.622065 7.290695 38 H 6.772908 10.727121 12.768293 8.038029 8.804855 39 H 7.120559 9.733243 9.916306 5.859283 7.478761 40 H 4.917199 7.348793 8.096208 3.682629 5.626421 41 H 6.584174 4.512205 2.586958 2.259942 3.711542 42 H 8.830673 4.506544 2.587024 5.986982 6.021175 43 H 7.284433 2.556015 4.507962 5.759128 5.368630 44 H 4.099365 2.295436 6.129114 3.358713 2.079731 45 H 3.528863 3.834572 6.740004 2.710517 2.046094 46 H 4.207838 4.674339 5.550701 2.576375 5.129764 47 H 3.481453 4.403170 6.597183 3.915381 5.940055 48 H 4.618366 3.532673 4.883505 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464732 6.428690 0.000000 9 N 9.207828 11.315688 7.629616 0.000000 10 C 1.319421 1.359553 5.750868 10.006887 0.000000 11 C 2.202126 1.319630 5.653496 11.360884 2.087868 12 C 2.432790 3.601823 3.346478 10.005956 3.472366 13 C 3.282608 4.360227 2.972080 10.022143 4.254811 14 C 4.611716 5.855509 2.478427 10.051281 5.708335 15 C 5.705196 6.848983 3.166087 10.353179 6.717508 16 C 4.736531 6.420755 1.301190 8.886269 5.995702 17 C 6.081357 8.065462 2.308009 7.753435 7.398725 18 C 5.284367 7.388161 1.381191 6.860738 6.590717 19 C 8.279964 10.440695 6.489053 1.157718 9.161416 20 C 5.670775 7.897866 2.466489 5.386493 6.901291 21 C 6.584489 8.831947 3.731377 4.830818 7.779359 22 C 7.306506 9.560854 4.876782 3.507954 8.398362 23 C 7.221381 9.439972 5.083078 2.596146 8.218958 24 C 6.397117 8.570088 4.250933 3.509539 7.389381 25 C 5.566260 7.756613 2.869543 4.833136 6.686098 26 C 3.978691 4.260551 4.437492 11.381282 4.575083 27 C 4.322963 4.305404 5.222551 11.599605 4.647593 28 C 5.389972 4.840274 6.571125 12.929734 5.466861 29 C 6.083125 5.309313 7.227448 13.990072 6.150529 30 C 5.843930 5.269013 6.685743 13.817516 6.095153 31 C 4.859054 4.763399 5.349154 12.575049 5.355976 32 H 2.099207 2.151594 6.380498 9.735731 1.080589 33 H 3.230347 2.149850 6.130055 12.292464 3.149119 34 H 3.184545 4.939160 1.996287 8.188138 4.300794 35 H 5.108037 6.107518 3.321354 10.945047 6.144379 36 H 6.957238 8.965074 3.350487 7.704954 8.263758 37 H 6.952116 9.151454 4.067916 5.637020 8.172929 38 H 8.139186 10.377363 5.836365 3.485728 9.203259 39 H 6.652301 8.716571 4.893916 3.488759 7.522255 40 H 5.146938 7.227987 2.520392 5.649502 6.236831 41 H 4.117557 4.374750 4.992363 10.825833 4.447755 42 H 7.020242 6.016814 8.302770 15.001209 6.959647 43 H 6.640604 5.952168 7.431858 14.707604 6.870604 44 H 3.261987 3.974660 4.036362 10.907639 4.128459 45 H 2.514254 4.194641 2.729301 9.137477 3.750336 46 H 5.575814 6.859396 2.970272 9.616366 6.573425 47 H 6.619099 7.851085 3.465953 10.531788 7.694373 48 H 6.029984 6.829787 4.171004 11.311869 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756164 2.548381 1.560127 0.000000 15 C 5.825256 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956441 2.519246 1.506547 2.483373 17 C 7.214456 4.761973 4.812053 3.914129 4.678573 18 C 6.674040 4.354093 4.270816 3.670321 4.345706 19 C 10.400547 8.933203 8.942128 8.924768 9.257261 20 C 7.397397 5.332093 5.290035 4.937466 5.477205 21 C 8.384919 6.363238 6.525752 6.143768 6.767196 22 C 9.270149 7.443639 7.596301 7.343457 7.881413 23 C 9.271461 7.635755 7.632751 7.538684 7.920465 24 C 8.389238 6.804475 6.612809 6.601529 6.860755 25 C 7.406428 5.607271 5.355528 5.238502 5.550029 26 C 3.204735 2.505950 1.524018 2.531182 3.008093 27 C 3.581211 3.566357 2.536461 3.624468 3.678046 28 C 4.212659 4.696451 3.806789 4.770070 4.688067 29 C 4.522280 5.052050 4.347542 5.121791 5.142006 30 C 4.224753 4.366845 3.843047 4.414747 4.684284 31 C 3.570039 3.090481 2.553975 3.112022 3.646442 32 H 3.131142 4.457894 5.180795 6.613883 7.562441 33 H 1.081539 2.859105 3.531492 4.813187 5.838034 34 H 4.318458 2.635012 1.931291 2.521937 3.087153 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138186 5.719086 5.870127 4.950114 5.679530 37 H 8.620118 6.508241 6.806795 6.303672 7.044456 38 H 10.108602 8.302759 8.556047 8.275099 8.863062 39 H 8.644079 7.270356 6.963210 7.082452 7.203587 40 H 6.853570 5.127593 4.644066 4.613838 4.771922 41 H 3.884461 3.816379 2.738217 3.875898 3.821545 42 H 5.345788 6.096884 5.430437 6.173878 6.111706 43 H 4.883271 5.043547 4.687997 5.084984 5.401484 44 H 2.742174 1.091383 2.188267 2.814223 4.237460 45 H 3.313247 1.091540 2.178847 2.763497 4.186623 46 H 5.991915 4.195689 2.767955 2.164035 1.091870 47 H 6.786327 4.711889 3.502371 2.170383 1.092123 48 H 5.787552 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438429 2.790349 24 C 5.539451 4.938566 3.764852 2.455698 2.420779 25 C 4.155194 3.758071 2.486971 3.723078 1.400146 26 C 3.861144 6.236681 5.761376 10.327941 6.781753 27 C 4.888406 7.255703 6.591164 10.609839 7.425906 28 C 6.138535 8.540379 7.941087 11.958268 8.807421 29 C 6.574914 8.973688 8.563275 12.979139 9.578882 30 C 5.853506 8.176274 7.947072 12.757372 9.094507 31 C 4.505100 6.810732 6.585070 11.495762 7.753093 32 H 6.788915 8.019753 7.120554 8.983538 7.223201 33 H 5.690459 7.598445 7.197695 11.301078 8.072329 34 H 2.504680 4.260981 3.244873 7.134567 3.842409 35 H 2.120530 4.257472 4.328010 9.804907 5.703338 36 H 3.489345 1.079789 2.209215 6.600765 2.935603 37 H 4.817788 2.736322 2.724473 4.588994 2.160331 38 H 6.862291 5.069996 4.650051 2.672326 3.405782 39 H 6.185079 5.878842 4.636388 2.673430 3.405574 40 H 3.774801 4.025588 2.684692 4.598869 2.150006 41 H 4.927424 7.185817 6.345010 9.879731 6.994634 42 H 7.640291 10.040519 9.641591 14.004925 10.652593 43 H 6.486261 8.714652 8.629120 13.629448 9.850486 44 H 3.346441 5.072537 4.942850 9.818284 6.063578 45 H 2.568046 3.920096 3.501870 8.053082 4.426068 46 H 2.756481 4.792964 4.176452 8.557136 5.071379 47 H 2.695911 4.495577 4.397017 9.427574 5.582275 48 H 3.437557 5.712127 5.400461 10.232168 6.522793 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040638 9.090374 9.055537 7.963852 6.748008 27 C 8.745395 9.665192 9.434399 8.229453 7.135685 28 C 10.127234 11.051310 10.803433 9.580465 8.506779 29 C 10.857422 11.880526 11.761690 10.597298 9.443604 30 C 10.304819 11.424993 11.467220 10.398945 9.160067 31 C 8.941148 10.082206 10.179497 9.159758 7.891892 32 H 8.018120 8.471291 8.183316 7.399797 6.885556 33 H 9.083753 10.056198 10.119626 9.224242 8.159550 34 H 5.164894 6.049793 5.881162 4.765453 3.585599 35 H 6.797233 8.069105 8.395337 7.546512 6.170298 36 H 2.925420 4.245399 5.260433 5.277681 4.281515 37 H 1.084764 2.136121 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335559 9.140743 8.776173 7.516142 6.523529 42 H 11.936917 12.950529 12.805820 11.622195 10.488554 43 H 11.010288 12.182487 12.310685 11.291802 10.020984 44 H 7.008332 8.169281 8.490688 7.734567 6.499966 45 H 5.359761 6.452247 6.740514 6.028894 4.845874 46 H 6.428531 7.414033 7.283352 6.127333 4.895853 47 H 6.782569 7.935633 8.076617 7.109995 5.797867 48 H 7.827476 8.928370 8.918373 7.807333 6.525312 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544921 5.476047 6.264524 7.038967 7.092968 33 H 3.034780 3.512268 3.880222 3.869206 3.431269 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063753 36 H 7.287575 8.329530 9.607630 10.007326 9.163340 37 H 8.326096 9.169399 10.532880 11.146664 10.470419 38 H 10.063552 10.683261 12.069431 12.867065 12.364919 39 H 8.202711 8.286521 9.589987 10.701485 10.643144 40 H 5.939813 6.211923 7.563710 8.552725 8.362283 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471117 5.687874 6.111808 5.415213 46 H 3.349247 3.698022 4.806162 5.522567 5.295055 47 H 4.008992 4.733383 5.660670 5.994463 5.439581 48 H 2.668673 3.179045 3.942080 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393492 0.000000 33 H 2.978146 4.163943 0.000000 34 H 4.435484 4.928657 4.897659 0.000000 35 H 2.794233 7.125439 4.732063 3.525411 0.000000 36 H 7.802120 8.839806 8.525031 5.301003 5.200431 37 H 9.088643 8.481670 9.249759 5.693064 6.803284 38 H 11.008785 9.237511 10.896752 7.073180 8.938343 39 H 9.476079 7.437679 9.508787 5.044941 8.090184 40 H 7.150050 6.496186 7.571696 2.796147 5.628844 41 H 3.371672 5.128929 4.093382 3.183355 4.515383 42 H 3.388311 7.799587 4.631021 6.936516 6.026701 43 H 2.134222 7.888160 3.953948 6.557565 4.531529 44 H 2.794353 5.163902 2.704169 3.625323 2.586074 45 H 4.097226 4.597395 3.802841 2.518771 3.093422 46 H 4.291464 7.307741 6.166815 2.638693 3.062679 47 H 4.444622 8.538649 6.761845 3.911801 2.516203 48 H 3.115900 7.775877 5.644755 3.736518 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307191 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291956 4.959200 4.300409 0.000000 40 H 4.750641 4.297057 4.959207 2.480373 0.000000 41 H 8.262566 8.872392 10.181827 7.468419 5.552277 42 H 11.069559 12.229775 13.941311 11.687619 9.578425 43 H 9.649586 11.089917 13.089014 11.590463 9.267733 44 H 5.959289 7.005672 8.971323 8.264042 6.072801 45 H 4.826609 5.466955 7.273222 6.602225 4.538091 46 H 5.805946 6.864295 8.441827 6.355346 4.009983 47 H 5.389064 6.971814 8.869944 7.526357 5.130821 48 H 6.710913 8.106940 9.920512 8.073275 5.681872 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551778 7.167041 6.063527 1.778650 0.000000 46 H 3.526542 6.486296 6.131785 4.755636 4.373538 47 H 4.898588 6.915768 6.024327 4.920832 4.846717 48 H 3.518231 5.189462 4.628736 4.444697 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9453652382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000028 -0.000014 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3069 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2365 54. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000341 -0.000003683 -0.000001752 2 9 -0.000001005 -0.000001510 -0.000000478 3 9 0.000001739 0.000003747 0.000001139 4 8 0.000000593 0.000000983 0.000000398 5 7 -0.000002686 0.000001258 0.000000961 6 7 -0.000002320 0.000001465 0.000001849 7 7 -0.000003601 0.000002548 0.000002322 8 7 0.000000748 -0.000001046 -0.000001117 9 7 0.000001086 0.000001284 0.000000154 10 6 -0.000003264 0.000003042 0.000002285 11 6 -0.000002862 0.000001597 0.000001870 12 6 -0.000001931 -0.000000718 0.000000282 13 6 -0.000000214 0.000000361 -0.000000164 14 6 0.000000816 -0.000001391 -0.000000754 15 6 0.000002457 -0.000000976 -0.000001201 16 6 0.000000235 -0.000001791 -0.000001306 17 6 -0.000000040 -0.000003253 -0.000001742 18 6 0.000000180 -0.000002111 -0.000000442 19 6 0.000001151 0.000000715 0.000000048 20 6 0.000000729 -0.000001271 -0.000000846 21 6 0.000000035 -0.000002013 -0.000000911 22 6 0.000000325 -0.000001351 -0.000000767 23 6 0.000000746 0.000000097 -0.000000223 24 6 0.000001425 0.000000715 0.000000069 25 6 0.000001310 0.000000120 -0.000000307 26 6 0.000000133 0.000000571 0.000000060 27 6 0.000000660 0.000001976 0.000000866 28 6 0.000000812 0.000002419 0.000001151 29 6 0.000000454 0.000001706 0.000000458 30 6 -0.000000397 0.000000269 0.000000411 31 6 -0.000000252 -0.000000354 0.000000216 32 1 -0.000003503 0.000003596 0.000002799 33 1 -0.000002960 0.000001084 0.000001578 34 1 0.000000668 0.000000758 0.000000100 35 1 0.000000266 -0.000002118 -0.000001004 36 1 -0.000000119 -0.000004169 -0.000001960 37 1 -0.000000661 -0.000002944 -0.000001211 38 1 -0.000000307 -0.000001812 -0.000000818 39 1 0.000002020 0.000001782 0.000000208 40 1 0.000001760 0.000000621 -0.000000341 41 1 0.000001250 0.000002660 0.000000795 42 1 0.000000506 0.000002095 0.000000792 43 1 -0.000000726 -0.000000386 -0.000000001 44 1 -0.000002196 -0.000001068 0.000000205 45 1 -0.000001756 -0.000000714 0.000000299 46 1 0.000002852 -0.000000155 -0.000001039 47 1 0.000002901 -0.000001966 -0.000001860 48 1 0.000002603 -0.000000666 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004169 RMS 0.000001584 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 0.000000096 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= -1.96D-11 DEPred=-4.90D-11 R= 3.99D-01 Trust test= 3.99D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.40983819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61437 0.38563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 -0.00000 0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06241 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 -0.00000 0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04051 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.448736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962848 7.941741 6.658620 2 9 0 -2.021706 10.798198 2.891763 3 9 0 2.340175 9.548758 -0.065732 4 8 0 1.107791 8.410836 4.429575 5 7 0 1.137100 11.162285 5.060780 6 7 0 2.176218 10.890475 5.875303 7 7 0 2.718723 12.534319 4.423056 8 7 0 -0.480990 7.355504 6.489422 9 7 0 3.709305 4.232237 12.047989 10 6 0 3.097543 11.737476 5.457426 11 6 0 1.479960 12.138134 4.199614 12 6 0 -0.086332 10.389883 5.134530 13 6 0 -0.045577 9.171319 4.177171 14 6 0 -1.328641 8.303231 4.362007 15 6 0 -1.298289 7.074201 3.443612 16 6 0 -1.460445 7.856839 5.794851 17 6 0 -2.194771 7.253721 8.031987 18 6 0 -0.875191 7.013590 7.768246 19 6 0 2.936675 4.705198 11.327112 20 6 0 0.108127 6.427769 8.697547 21 6 0 -0.141843 6.379995 10.075023 22 6 0 0.780157 5.813317 10.940733 23 6 0 1.975520 5.291927 10.432123 24 6 0 2.241544 5.342636 9.059754 25 6 0 1.310134 5.908388 8.201732 26 6 0 0.055300 9.666600 2.739412 27 6 0 1.169659 9.361776 1.958938 28 6 0 1.256996 9.855258 0.666163 29 6 0 0.273918 10.652363 0.102180 30 6 0 -0.842612 10.962872 0.872012 31 6 0 -0.929584 10.468162 2.162347 32 1 0 4.073987 11.786773 5.917643 33 1 0 0.802413 12.521190 3.448664 34 1 0 0.991283 7.991025 5.300432 35 1 0 -2.195753 8.921207 4.114647 36 1 0 -2.751460 7.047929 8.934035 37 1 0 -1.055079 6.803990 10.478682 38 1 0 0.586008 5.779368 12.006709 39 1 0 3.170485 4.938021 8.674123 40 1 0 1.505511 5.945645 7.136330 41 1 0 1.963390 8.748367 2.365268 42 1 0 0.385682 11.017501 -0.911569 43 1 0 -1.644752 11.582244 0.488351 44 1 0 -0.932493 11.037368 4.898113 45 1 0 -0.174739 10.048400 6.167503 46 1 0 -0.407951 6.477763 3.652750 47 1 0 -2.183979 6.456642 3.607641 48 1 0 -1.277932 7.380571 2.395343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820197 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664632 4.225886 4.798063 0.000000 5 N 5.452942 3.849058 5.507448 2.823075 0.000000 6 N 5.976505 5.150979 6.092863 3.062723 1.347996 7 N 7.640011 5.275475 5.404266 4.426991 2.188766 8 N 2.555761 5.212398 7.465881 2.807299 4.376165 9 N 9.344696 12.640917 13.299704 9.070215 10.171671 10 C 7.251125 5.802722 5.989104 4.010252 2.081227 11 C 6.587486 3.970840 5.063400 3.752884 1.345898 12 C 4.073155 2.990384 5.799840 2.416510 1.448734 13 C 4.022427 2.864279 4.882264 1.404386 2.478596 14 C 2.841784 2.977720 5.883572 2.439744 3.839578 15 C 3.722855 3.833538 5.628263 2.923686 5.025812 16 C 1.735085 4.170675 7.187053 2.960866 4.267561 17 C 1.717396 6.246212 9.560647 5.022271 5.933490 18 C 2.539891 6.278362 8.839505 4.126893 5.347089 19 C 8.189897 11.526721 12.394062 8.040684 9.176021 20 C 3.985000 7.572579 9.566486 4.811182 6.058094 21 C 4.697758 8.640232 10.910379 6.128376 7.046178 22 C 6.072624 9.873469 11.727295 7.017809 7.956929 23 C 6.756354 10.156469 11.333955 6.819907 8.000961 24 C 6.293368 9.272678 10.048665 5.669022 7.147021 25 C 4.977358 7.950293 9.091987 4.531265 6.123639 26 C 5.238754 2.370164 3.619858 2.354003 2.965825 27 C 6.417252 3.621917 2.346136 2.648049 3.586687 28 C 7.574837 4.073367 1.342717 4.033842 4.586431 29 C 7.798142 3.615651 2.348523 4.944303 5.058934 30 C 6.863488 2.344520 3.606829 4.793038 4.637328 31 C 5.543774 1.354142 4.062138 3.677473 3.626831 32 H 8.052972 6.876823 6.619335 4.733879 3.122419 33 H 6.741836 3.354771 4.852941 4.236797 2.134843 34 H 4.181178 4.770745 5.748196 0.973760 3.183644 35 H 2.831887 2.246960 6.200325 3.357538 4.126198 36 H 2.453793 7.148853 10.638359 6.086173 6.859368 37 H 4.418929 8.628406 11.412544 6.622059 7.290682 38 H 6.772909 10.727118 12.768290 8.038025 8.804853 39 H 7.120558 9.733252 9.916318 5.859295 7.478795 40 H 4.917198 7.348801 8.096220 3.682645 5.626453 41 H 6.584173 4.512205 2.586958 2.259942 3.711542 42 H 8.830668 4.506544 2.587024 5.986982 6.021174 43 H 7.284425 2.556014 4.507962 5.759128 5.368629 44 H 4.099345 2.295436 6.129116 3.358713 2.079731 45 H 3.528847 3.834573 6.740004 2.710516 2.046094 46 H 4.207847 4.674341 5.550704 2.576374 5.129764 47 H 3.481468 4.403172 6.597183 3.915380 5.940056 48 H 4.618374 3.532677 4.883505 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464742 6.428699 0.000000 9 N 9.207852 11.315716 7.629616 0.000000 10 C 1.319421 1.359553 5.750878 10.006917 0.000000 11 C 2.202126 1.319630 5.653503 11.360905 2.087868 12 C 2.432790 3.601823 3.346483 10.005967 3.472366 13 C 3.282609 4.360227 2.972083 10.022148 4.254811 14 C 4.611717 5.855510 2.478426 10.051279 5.708335 15 C 5.705196 6.848984 3.166081 10.353167 6.717509 16 C 4.736532 6.420755 1.301190 8.886269 5.995703 17 C 6.081349 8.065452 2.308010 7.753435 7.398717 18 C 5.284370 7.388164 1.381191 6.860738 6.590721 19 C 8.279986 10.440720 6.489053 1.157718 9.161443 20 C 5.670785 7.897875 2.466489 5.386493 6.901303 21 C 6.584488 8.831946 3.731377 4.830818 7.779359 22 C 7.306511 9.560859 4.876782 3.507954 8.398369 23 C 7.221401 9.439993 5.083078 2.596146 8.218981 24 C 6.397149 8.570121 4.250933 3.509538 7.389417 25 C 5.566289 7.756641 2.869543 4.833135 6.686129 26 C 3.978690 4.260551 4.437494 11.381286 4.575082 27 C 4.322961 4.305405 5.222553 11.599609 4.647592 28 C 5.389970 4.840275 6.571127 12.929739 5.466860 29 C 6.083123 5.309312 7.227449 13.990077 6.150527 30 C 5.843928 5.269011 6.685744 13.817520 6.095151 31 C 4.859052 4.763397 5.349155 12.575053 5.355974 32 H 2.099207 2.151594 6.380509 9.735766 1.080589 33 H 3.230347 2.149850 6.130061 12.292483 3.149119 34 H 3.184550 4.939166 1.996290 8.188141 4.300800 35 H 5.108038 6.107517 3.321354 10.945047 6.144380 36 H 6.957227 8.965060 3.350487 7.704954 8.263746 37 H 6.952103 9.151440 4.067916 5.637020 8.172917 38 H 8.139185 10.377362 5.836364 3.485728 9.203259 39 H 6.652343 8.716617 4.893916 3.488758 7.522304 40 H 5.146978 7.228027 2.520393 5.649502 6.236874 41 H 4.117556 4.374752 4.992365 10.825837 4.447755 42 H 7.020241 6.016813 8.302771 15.001214 6.959644 43 H 6.640602 5.952165 7.431858 14.707608 6.870601 44 H 3.261987 3.974659 4.036365 10.907649 4.128458 45 H 2.514254 4.194641 2.729307 9.137487 3.750336 46 H 5.575814 6.859398 2.970264 9.616352 6.573426 47 H 6.619100 7.851086 3.465946 10.531773 7.694374 48 H 6.029983 6.829787 4.170998 11.311857 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756164 2.548381 1.560127 0.000000 15 C 5.825257 3.914306 2.550549 1.534563 0.000000 16 C 5.433254 2.956438 2.519246 1.506546 2.483373 17 C 7.214445 4.761962 4.812049 3.914129 4.678578 18 C 6.674041 4.354092 4.270816 3.670321 4.345704 19 C 10.400567 8.933213 8.942132 8.924767 9.257250 20 C 7.397404 5.332097 5.290037 4.937466 5.477200 21 C 8.384917 6.363235 6.525750 6.143767 6.767193 22 C 9.270152 7.443639 7.596301 7.343456 7.881408 23 C 9.271477 7.635763 7.632754 7.538683 7.920456 24 C 8.389265 6.804491 6.612817 6.601528 6.860743 25 C 7.406452 5.607285 5.355536 5.238502 5.550018 26 C 3.204735 2.505951 1.524018 2.531182 3.008095 27 C 3.581212 3.566357 2.536461 3.624467 3.678046 28 C 4.212661 4.696451 3.806789 4.770070 4.688068 29 C 4.522280 5.052051 4.347542 5.121791 5.142008 30 C 4.224751 4.366845 3.843047 4.414746 4.684285 31 C 3.570037 3.090481 2.553975 3.112021 3.646444 32 H 3.131143 4.457894 5.180796 6.613884 7.562441 33 H 1.081539 2.859104 3.531493 4.813187 5.838036 34 H 4.318463 2.635014 1.931292 2.521937 3.087149 35 H 4.885356 2.765290 2.165577 1.093144 2.160361 36 H 8.138172 5.719073 5.870122 4.950115 5.679537 37 H 8.620105 6.508230 6.806789 6.303671 7.044457 38 H 10.108600 8.302755 8.556044 8.275098 8.863059 39 H 8.644116 7.270377 6.963221 7.082452 7.203572 40 H 6.853603 5.127614 4.644079 4.613838 4.771908 41 H 3.884463 3.816379 2.738217 3.875898 3.821545 42 H 5.345788 6.096885 5.430437 6.173877 6.111707 43 H 4.883269 5.043548 4.687996 5.084983 5.401485 44 H 2.742173 1.091383 2.188267 2.814222 4.237460 45 H 3.313247 1.091540 2.178847 2.763498 4.186622 46 H 5.991917 4.195688 2.767956 2.164035 1.091870 47 H 6.786327 4.711889 3.502371 2.170382 1.092123 48 H 5.787553 4.240167 2.810763 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228776 0.000000 21 C 4.715893 3.025212 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438428 2.790349 24 C 5.539451 4.938566 3.764852 2.455697 2.420779 25 C 4.155195 3.758070 2.486972 3.723077 1.400146 26 C 3.861144 6.236678 5.761376 10.327944 6.781754 27 C 4.888406 7.255702 6.591165 10.609843 7.425908 28 C 6.138534 8.540377 7.941088 11.958272 8.807423 29 C 6.574912 8.973685 8.563275 12.979143 9.578883 30 C 5.853504 8.176269 7.947071 12.757376 9.094507 31 C 4.505098 6.810727 6.585069 11.495766 7.753093 32 H 6.788917 8.019746 7.120559 8.983570 7.223214 33 H 5.690456 7.598433 7.197694 11.301095 8.072334 34 H 2.504681 4.260980 3.244874 7.134570 3.842411 35 H 2.120529 4.257471 4.328010 9.804907 5.703338 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817788 2.736324 2.724473 4.588994 2.160332 38 H 6.862291 5.069997 4.650051 2.672326 3.405782 39 H 6.185080 5.878841 4.636388 2.673430 3.405574 40 H 3.774801 4.025587 2.684692 4.598869 2.150006 41 H 4.927424 7.185818 6.345011 9.879735 6.994636 42 H 7.640290 10.040516 9.641591 14.004929 10.652595 43 H 6.486259 8.714646 8.629118 13.629452 9.850486 44 H 3.346437 5.072523 4.942846 9.818292 6.063579 45 H 2.568044 3.920084 3.501868 8.053091 4.426071 46 H 2.756481 4.792969 4.176449 8.557122 5.071371 47 H 2.695912 4.495585 4.397016 9.427560 5.582269 48 H 3.437557 5.712131 5.400460 10.232157 6.522788 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407780 1.387011 0.000000 26 C 8.040636 9.090373 9.055541 7.963859 6.748015 27 C 8.745393 9.665191 9.434403 8.229460 7.135692 28 C 10.127232 11.051310 10.803436 9.580473 8.506786 29 C 10.857420 11.880525 11.761694 10.597305 9.443611 30 C 10.304817 11.424992 11.467224 10.398952 9.160073 31 C 8.941145 10.082205 10.179500 9.159765 7.891898 32 H 8.018121 8.471300 8.183343 7.399838 6.885590 33 H 9.083750 10.056200 10.119640 9.224265 8.159570 34 H 5.164892 6.049792 5.881165 4.765461 3.585608 35 H 6.797233 8.069106 8.395338 7.546513 6.170299 36 H 2.925422 4.245400 5.260433 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335557 9.140742 8.776177 7.516151 6.523537 42 H 11.936915 12.950529 12.805824 11.622202 10.488560 43 H 11.010286 12.182487 12.310688 11.291808 10.020990 44 H 7.008326 8.169280 8.490694 7.734580 6.499977 45 H 5.359757 6.452246 6.740522 6.028910 4.845889 46 H 6.428527 7.414026 7.283340 6.127318 4.895839 47 H 6.782567 7.935628 8.076605 7.109978 5.797851 48 H 7.827473 8.928365 8.918364 7.807321 6.525302 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382759 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544919 5.476046 6.264521 7.038964 7.092965 33 H 3.034781 3.512271 3.880225 3.869208 3.431268 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741190 4.020843 4.968497 5.019568 4.063751 36 H 7.287571 8.329528 9.607628 10.007323 9.163334 37 H 8.326090 9.169393 10.532874 11.146658 10.470413 38 H 10.063549 10.683258 12.069428 12.867062 12.364917 39 H 8.202721 8.286533 9.589999 10.701495 10.643154 40 H 5.939824 6.211935 7.563722 8.552735 8.362292 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983140 4.909241 4.960305 4.027794 45 H 3.456949 4.471116 5.687874 6.111808 5.415214 46 H 3.349250 3.698025 4.806165 5.522570 5.295058 47 H 4.008993 4.733383 5.660671 5.994463 5.439581 48 H 2.668674 3.179044 3.942080 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978145 4.163943 0.000000 34 H 4.435484 4.928662 4.897664 0.000000 35 H 2.794231 7.125440 4.732062 3.525411 0.000000 36 H 7.802114 8.839795 8.525015 5.301002 5.200431 37 H 9.088637 8.481657 9.249746 5.693059 6.803285 38 H 11.008782 9.237512 10.896749 7.073177 8.938344 39 H 9.476088 7.437735 9.508819 5.044952 8.090185 40 H 7.150060 6.496233 7.571725 2.796164 5.628845 41 H 3.371672 5.128928 4.093386 3.183355 4.515382 42 H 3.388311 7.799584 4.631023 6.936517 6.026699 43 H 2.134222 7.888157 3.953946 6.557565 4.531527 44 H 2.794355 5.163902 2.704169 3.625325 2.586074 45 H 4.097226 4.597395 3.802841 2.518772 3.093425 46 H 4.291467 7.307742 6.166818 2.638688 3.062679 47 H 4.444623 8.538650 6.761845 3.911798 2.516202 48 H 3.115903 7.775876 5.644757 3.736513 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307195 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291955 4.959200 4.300409 0.000000 40 H 4.750640 4.297057 4.959207 2.480373 0.000000 41 H 8.262566 8.872387 10.181824 7.468431 5.552291 42 H 11.069556 12.229770 13.941308 11.687630 9.578435 43 H 9.649579 11.089911 13.089012 11.590473 9.267741 44 H 5.959272 7.005659 8.971318 8.264061 6.072818 45 H 4.826594 5.466942 7.273218 6.602246 4.538113 46 H 5.805953 6.864294 8.441821 6.355328 4.009964 47 H 5.389074 6.971819 8.869942 7.526336 5.130799 48 H 6.710919 8.106940 9.920508 8.073261 5.681859 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957380 4.500022 0.000000 45 H 4.551778 7.167041 6.063528 1.778650 0.000000 46 H 3.526544 6.486300 6.131788 4.755635 4.373536 47 H 4.898588 6.915768 6.024328 4.920832 4.846717 48 H 3.518229 5.189463 4.628739 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722630 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9452422565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000008 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 133. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3229 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 133. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2916 2799. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 -0.000003674 -0.000001794 2 9 -0.000001058 -0.000001468 -0.000000412 3 9 0.000001656 0.000003747 0.000001199 4 8 0.000000620 0.000000984 0.000000308 5 7 -0.000002484 0.000001123 0.000001243 6 7 -0.000002450 0.000001580 0.000001589 7 7 -0.000003249 0.000002615 0.000002249 8 7 0.000000620 -0.000000913 -0.000000615 9 7 0.000001096 0.000001368 0.000000178 10 6 -0.000003427 0.000002916 0.000002391 11 6 -0.000003094 0.000001467 0.000002002 12 6 -0.000001770 -0.000000675 0.000000304 13 6 -0.000000302 0.000000401 -0.000000004 14 6 0.000000880 -0.000001358 -0.000000868 15 6 0.000002465 -0.000000980 -0.000001155 16 6 0.000000731 -0.000002066 -0.000000938 17 6 0.000000144 -0.000003392 -0.000001724 18 6 0.000000498 -0.000002031 -0.000001097 19 6 0.000001161 0.000000637 0.000000039 20 6 0.000000656 -0.000001268 -0.000000855 21 6 0.000000002 -0.000002055 -0.000001128 22 6 0.000000340 -0.000001409 -0.000000777 23 6 0.000000796 0.000000101 -0.000000248 24 6 0.000001428 0.000000802 0.000000112 25 6 0.000001143 0.000000242 -0.000000284 26 6 0.000000172 0.000000406 0.000000256 27 6 0.000000917 0.000001909 0.000000582 28 6 0.000000646 0.000002523 0.000001122 29 6 0.000000572 0.000001621 0.000000545 30 6 -0.000000220 0.000000288 0.000000211 31 6 -0.000000540 -0.000000165 0.000000115 32 1 -0.000003477 0.000003603 0.000002754 33 1 -0.000003041 0.000001175 0.000001451 34 1 0.000000597 0.000000743 0.000000159 35 1 0.000000189 -0.000002030 -0.000001057 36 1 -0.000000179 -0.000004190 -0.000001962 37 1 -0.000000697 -0.000003022 -0.000001207 38 1 -0.000000334 -0.000001872 -0.000000784 39 1 0.000002054 0.000001859 0.000000226 40 1 0.000001777 0.000000662 -0.000000255 41 1 0.000001246 0.000002622 0.000000818 42 1 0.000000491 0.000002087 0.000000873 43 1 -0.000000707 -0.000000377 0.000000040 44 1 -0.000002294 -0.000001030 0.000000145 45 1 -0.000001762 -0.000000738 0.000000264 46 1 0.000002860 -0.000000156 -0.000001025 47 1 0.000002867 -0.000001975 -0.000001855 48 1 0.000002603 -0.000000636 -0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004190 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000098 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 1.68D-11 DEPred=-1.45D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.46702979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32803 0.67197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65390 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 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0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 0.00000 0.00000 -3.13442 D99 3.13820 0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 -0.00000 0.00000 -0.00000 0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 -0.00000 0.00000 0.02513 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 -0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 -0.00000 0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 -0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 -0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 -0.00000 -0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 -0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.964008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962852 7.941729 6.658615 2 9 0 -2.021704 10.798203 2.891767 3 9 0 2.340171 9.548757 -0.065734 4 8 0 1.107789 8.410831 4.429571 5 7 0 1.137105 11.162279 5.060781 6 7 0 2.176223 10.890464 5.875302 7 7 0 2.718732 12.534309 4.423058 8 7 0 -0.480992 7.355506 6.489422 9 7 0 3.709310 4.232256 12.047994 10 6 0 3.097550 11.737463 5.457426 11 6 0 1.479967 12.138128 4.199617 12 6 0 -0.086329 10.389880 5.134531 13 6 0 -0.045578 9.171317 4.177170 14 6 0 -1.328644 8.303231 4.362006 15 6 0 -1.298297 7.074204 3.443609 16 6 0 -1.460447 7.856837 5.794850 17 6 0 -2.194775 7.253710 8.031982 18 6 0 -0.875193 7.013587 7.768244 19 6 0 2.936680 4.705213 11.327116 20 6 0 0.108127 6.427770 8.697546 21 6 0 -0.141848 6.379988 10.075021 22 6 0 0.780153 5.813314 10.940732 23 6 0 1.975523 5.291937 10.432125 24 6 0 2.241550 5.342654 9.059757 25 6 0 1.310139 5.908401 8.201734 26 6 0 0.055298 9.666600 2.739412 27 6 0 1.169656 9.361774 1.958936 28 6 0 1.256993 9.855258 0.666163 29 6 0 0.273917 10.652367 0.102182 30 6 0 -0.842612 10.962877 0.872015 31 6 0 -0.929584 10.468165 2.162349 32 1 0 4.073995 11.786756 5.917642 33 1 0 0.802421 12.521187 3.448668 34 1 0 0.991282 7.991022 5.300430 35 1 0 -2.195755 8.921210 4.114649 36 1 0 -2.751465 7.047914 8.934029 37 1 0 -1.055090 6.803974 10.478678 38 1 0 0.586001 5.779360 12.006708 39 1 0 3.170496 4.938047 8.674128 40 1 0 1.505521 5.945664 7.136332 41 1 0 1.963386 8.748363 2.365264 42 1 0 0.385680 11.017507 -0.911567 43 1 0 -1.644751 11.582252 0.488356 44 1 0 -0.932488 11.037367 4.898116 45 1 0 -0.174736 10.048395 6.167504 46 1 0 -0.407960 6.477762 3.652746 47 1 0 -2.183988 6.456646 3.607638 48 1 0 -1.277938 7.380575 2.395341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820202 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664634 4.225886 4.798063 0.000000 5 N 5.452950 3.849059 5.507448 2.823075 0.000000 6 N 5.976513 5.150979 6.092862 3.062723 1.347996 7 N 7.640020 5.275476 5.404265 4.426991 2.188767 8 N 2.555761 5.212397 7.465881 2.807298 4.376160 9 N 9.344696 12.640913 13.299704 9.070214 10.171657 10 C 7.251133 5.802722 5.989103 4.010252 2.081228 11 C 6.587494 3.970840 5.063399 3.752884 1.345897 12 C 4.073164 2.990384 5.799840 2.416510 1.448734 13 C 4.022430 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977720 5.883572 2.439743 3.839578 15 C 3.722849 3.833539 5.628263 2.923686 5.025812 16 C 1.735085 4.170676 7.187053 2.960866 4.267561 17 C 1.717396 6.246214 9.560647 5.022272 5.933495 18 C 2.539891 6.278362 8.839506 4.126893 5.347087 19 C 8.189897 11.526717 12.394062 8.040682 9.176008 20 C 3.985000 7.572578 9.566486 4.811181 6.058088 21 C 4.697758 8.640232 10.910381 6.128378 7.046178 22 C 6.072624 9.873467 11.727297 7.017810 7.956925 23 C 6.756354 10.156465 11.333954 6.819906 8.000949 24 C 6.293368 9.272673 10.048663 5.669017 7.147002 25 C 4.977358 7.950289 9.091984 4.531260 6.123623 26 C 5.238756 2.370164 3.619858 2.354003 2.965825 27 C 6.417253 3.621917 2.346136 2.648048 3.586687 28 C 7.574838 4.073367 1.342717 4.033841 4.586431 29 C 7.798144 3.615651 2.348522 4.944302 5.058934 30 C 6.863490 2.344520 3.606829 4.793038 4.637328 31 C 5.543777 1.354142 4.062138 3.677473 3.626831 32 H 8.052980 6.876824 6.619334 4.733878 3.122419 33 H 6.741845 3.354772 4.852941 4.236797 2.134843 34 H 4.181181 4.770745 5.748195 0.973760 3.183641 35 H 2.831887 2.246961 6.200325 3.357538 4.126198 36 H 2.453792 7.148856 10.638360 6.086175 6.859375 37 H 4.418928 8.628408 11.412548 6.622064 7.290689 38 H 6.772909 10.727118 12.768293 8.038029 8.804852 39 H 7.120559 9.733245 9.916313 5.859288 7.478771 40 H 4.917199 7.348795 8.096214 3.682635 5.626430 41 H 6.584174 4.512205 2.586957 2.259942 3.711542 42 H 8.830670 4.506544 2.587024 5.986982 6.021174 43 H 7.284428 2.556014 4.507962 5.759128 5.368629 44 H 4.099355 2.295436 6.129116 3.358713 2.079731 45 H 3.528856 3.834573 6.740003 2.710516 2.046093 46 H 4.207841 4.674342 5.550705 2.576375 5.129765 47 H 3.481459 4.403171 6.597183 3.915381 5.940056 48 H 4.618370 3.532677 4.883504 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464735 6.428693 0.000000 9 N 9.207834 11.315696 7.629616 0.000000 10 C 1.319421 1.359553 5.750872 10.006896 0.000000 11 C 2.202126 1.319630 5.653498 11.360889 2.087868 12 C 2.432790 3.601824 3.346478 10.005957 3.472366 13 C 3.282608 4.360227 2.972081 10.022144 4.254811 14 C 4.611717 5.855510 2.478426 10.051280 5.708335 15 C 5.705196 6.848984 3.166085 10.353175 6.717508 16 C 4.736532 6.420755 1.301190 8.886269 5.995703 17 C 6.081354 8.065457 2.308010 7.753435 7.398722 18 C 5.284368 7.388161 1.381191 6.860738 6.590719 19 C 8.279969 10.440702 6.489053 1.157718 9.161424 20 C 5.670777 7.897868 2.466489 5.386493 6.901295 21 C 6.584488 8.831946 3.731377 4.830818 7.779359 22 C 7.306507 9.560854 4.876782 3.507953 8.398364 23 C 7.221386 9.439978 5.083078 2.596146 8.218965 24 C 6.397126 8.570098 4.250933 3.509538 7.389392 25 C 5.566268 7.756622 2.869543 4.833136 6.686107 26 C 3.978690 4.260551 4.437493 11.381283 4.575082 27 C 4.322961 4.305404 5.222552 11.599608 4.647591 28 C 5.389969 4.840274 6.571126 12.929737 5.466860 29 C 6.083123 5.309312 7.227449 13.990075 6.150527 30 C 5.843928 5.269011 6.685743 13.817517 6.095151 31 C 4.859053 4.763398 5.349153 12.575050 5.355974 32 H 2.099207 2.151594 6.380502 9.735742 1.080589 33 H 3.230347 2.149850 6.130057 12.292469 3.149119 34 H 3.184545 4.939162 1.996290 8.188139 4.300795 35 H 5.108038 6.107518 3.321354 10.945047 6.144380 36 H 6.957234 8.965067 3.350487 7.704955 8.263753 37 H 6.952111 9.151448 4.067916 5.637020 8.172925 38 H 8.139184 10.377361 5.836365 3.485727 9.203258 39 H 6.652313 8.716586 4.893916 3.488758 7.522270 40 H 5.146949 7.228000 2.520393 5.649502 6.236844 41 H 4.117556 4.374751 4.992365 10.825836 4.447754 42 H 7.020240 6.016813 8.302771 15.001212 6.959644 43 H 6.640603 5.952165 7.431858 14.707605 6.870602 44 H 3.261987 3.974660 4.036360 10.907639 4.128459 45 H 2.514253 4.194641 2.729300 9.137476 3.750335 46 H 5.575814 6.859398 2.970269 9.616361 6.573426 47 H 6.619100 7.851086 3.465952 10.531785 7.694374 48 H 6.029982 6.829786 4.171001 11.311864 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756164 2.548381 1.560127 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956438 2.519246 1.506546 2.483373 17 C 7.214450 4.761967 4.812051 3.914129 4.678575 18 C 6.674039 4.354090 4.270816 3.670321 4.345706 19 C 10.400552 8.933204 8.942129 8.924768 9.257258 20 C 7.397398 5.332092 5.290035 4.937466 5.477203 21 C 8.384917 6.363234 6.525751 6.143768 6.767195 22 C 9.270148 7.443636 7.596301 7.343456 7.881411 23 C 9.271465 7.635755 7.632752 7.538684 7.920462 24 C 8.389246 6.804477 6.612812 6.601528 6.860751 25 C 7.406435 5.607273 5.355530 5.238502 5.550026 26 C 3.204735 2.505951 1.524018 2.531182 3.008095 27 C 3.581212 3.566357 2.536461 3.624467 3.678047 28 C 4.212661 4.696451 3.806789 4.770070 4.688068 29 C 4.522280 5.052051 4.347542 5.121791 5.142008 30 C 4.224752 4.366845 3.843046 4.414746 4.684286 31 C 3.570038 3.090481 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180795 6.613883 7.562440 33 H 1.081539 2.859105 3.531493 4.813187 5.838036 34 H 4.318459 2.635012 1.931292 2.521938 3.087152 35 H 4.885357 2.765290 2.165576 1.093144 2.160361 36 H 8.138179 5.719079 5.870125 4.950114 5.679533 37 H 8.620112 6.508235 6.806793 6.303672 7.044457 38 H 10.108599 8.302755 8.556046 8.275098 8.863061 39 H 8.644090 7.270360 6.963213 7.082452 7.203582 40 H 6.853580 5.127597 4.644070 4.613838 4.771918 41 H 3.884463 3.816379 2.738217 3.875898 3.821546 42 H 5.345788 6.096885 5.430437 6.173878 6.111708 43 H 4.883269 5.043547 4.687996 5.084984 5.401486 44 H 2.742174 1.091383 2.188267 2.814223 4.237460 45 H 3.313247 1.091540 2.178847 2.763498 4.186622 46 H 5.991918 4.195688 2.767956 2.164035 1.091870 47 H 6.786327 4.711889 3.502371 2.170383 1.092123 48 H 5.787553 4.240167 2.810763 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264613 1.438428 2.790349 24 C 5.539451 4.938567 3.764853 2.455697 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236679 5.761376 10.327942 6.781753 27 C 4.888406 7.255703 6.591165 10.609841 7.425907 28 C 6.138534 8.540378 7.941088 11.958271 8.807423 29 C 6.574913 8.973686 8.563275 12.979141 9.578883 30 C 5.853505 8.176271 7.947071 12.757373 9.094506 31 C 4.505099 6.810728 6.585068 11.495763 7.753092 32 H 6.788916 8.019751 7.120556 8.983548 7.223206 33 H 5.690457 7.598438 7.197693 11.301082 8.072329 34 H 2.504682 4.260982 3.244875 7.134568 3.842411 35 H 2.120529 4.257471 4.328010 9.804907 5.703338 36 H 3.489345 1.079789 2.209214 6.600766 2.935603 37 H 4.817788 2.736323 2.724473 4.588994 2.160331 38 H 6.862291 5.069996 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405574 40 H 3.774801 4.025588 2.684692 4.598869 2.150006 41 H 4.927424 7.185818 6.345012 9.879734 6.994636 42 H 7.640291 10.040517 9.641592 14.004928 10.652594 43 H 6.486259 8.714648 8.629118 13.629449 9.850485 44 H 3.346437 5.072528 4.942845 9.818282 6.063574 45 H 2.568044 3.920089 3.501867 8.053080 4.426065 46 H 2.756481 4.792965 4.176451 8.557131 5.071376 47 H 2.695912 4.495581 4.397018 9.427571 5.582275 48 H 3.437557 5.712129 5.400461 10.232164 6.522791 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040637 9.090373 9.055538 7.963855 6.748011 27 C 8.745395 9.665193 9.434401 8.229456 7.135688 28 C 10.127234 11.051311 10.803435 9.580469 8.506782 29 C 10.857422 11.880525 11.761692 10.597302 9.443607 30 C 10.304818 11.424992 11.467221 10.398947 9.160069 31 C 8.941146 10.082204 10.179498 9.159760 7.891893 32 H 8.018121 8.471294 8.183325 7.399810 6.885566 33 H 9.083750 10.056196 10.119629 9.224248 8.159556 34 H 5.164894 6.049793 5.881164 4.765456 3.585603 35 H 6.797233 8.069105 8.395337 7.546512 6.170298 36 H 2.925421 4.245400 5.260434 5.277682 4.281516 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335560 9.140744 8.776176 7.516147 6.523534 42 H 11.936916 12.950530 12.805822 11.622199 10.488557 43 H 11.010286 12.182486 12.310685 11.291804 10.020986 44 H 7.008326 8.169276 8.490686 7.734567 6.499966 45 H 5.359756 6.452243 6.740512 6.028895 4.845875 46 H 6.428529 7.414030 7.283347 6.127328 4.895848 47 H 6.782570 7.935633 8.076614 7.109991 5.797863 48 H 7.827475 8.928368 8.918370 7.807328 6.525308 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544919 5.476045 6.264521 7.038964 7.092966 33 H 3.034782 3.512271 3.880225 3.869209 3.431269 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741190 4.020844 4.968498 5.019569 4.063751 36 H 7.287573 8.329529 9.607629 10.007324 9.163336 37 H 8.326094 9.169397 10.532878 11.146662 10.470416 38 H 10.063551 10.683261 12.069430 12.867064 12.364917 39 H 8.202715 8.286527 9.589993 10.701490 10.643148 40 H 5.939817 6.211928 7.563716 8.552729 8.362287 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909240 4.960305 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349251 3.698026 4.806166 5.522571 5.295059 47 H 4.008993 4.733383 5.660671 5.994464 5.439581 48 H 2.668673 3.179044 3.942080 4.286194 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978146 4.163943 0.000000 34 H 4.435483 4.928658 4.897661 0.000000 35 H 2.794232 7.125440 4.732063 3.525412 0.000000 36 H 7.802116 8.839802 8.525022 5.301004 5.200430 37 H 9.088640 8.481667 9.249752 5.693064 6.803284 38 H 11.008782 9.237512 10.896748 7.073179 8.938343 39 H 9.476082 7.437696 9.508797 5.044945 8.090184 40 H 7.150053 6.496200 7.571705 2.796153 5.628844 41 H 3.371672 5.128927 4.093386 3.183355 4.515382 42 H 3.388311 7.799584 4.631023 6.936516 6.026699 43 H 2.134222 7.888157 3.953947 6.557564 4.531528 44 H 2.794355 5.163902 2.704169 3.625323 2.586074 45 H 4.097226 4.597395 3.802841 2.518770 3.093424 46 H 4.291468 7.307742 6.166819 2.638692 3.062679 47 H 4.444623 8.538649 6.761846 3.911801 2.516202 48 H 3.115903 7.775875 5.644758 3.736515 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291956 4.959200 4.300408 0.000000 40 H 4.750642 4.297057 4.959206 2.480373 0.000000 41 H 8.262567 8.872392 10.181827 7.468425 5.552284 42 H 11.069557 12.229773 13.941310 11.687624 9.578429 43 H 9.649581 11.089913 13.089012 11.590467 9.267736 44 H 5.959278 7.005664 8.971317 8.264045 6.072803 45 H 4.826601 5.466948 7.273217 6.602227 4.538094 46 H 5.805948 6.864294 8.441824 6.355340 4.009976 47 H 5.389069 6.971817 8.869945 7.526351 5.130815 48 H 6.710915 8.106940 9.920511 8.073269 5.681867 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957380 4.500022 0.000000 45 H 4.551777 7.167041 6.063528 1.778651 0.000000 46 H 3.526545 6.486301 6.131789 4.755636 4.373537 47 H 4.898589 6.915768 6.024328 4.920832 4.846717 48 H 3.518229 5.189464 4.628740 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9454260654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000005 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3121 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2195 1114. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000003650 -0.000001753 2 9 -0.000001076 -0.000001506 -0.000000396 3 9 0.000001620 0.000003771 0.000001249 4 8 0.000000629 0.000001068 0.000000303 5 7 -0.000002466 0.000000972 0.000001263 6 7 -0.000002506 0.000001653 0.000001582 7 7 -0.000003321 0.000002651 0.000002378 8 7 0.000000649 -0.000001079 -0.000000747 9 7 0.000001113 0.000001311 0.000000179 10 6 -0.000003355 0.000002894 0.000002339 11 6 -0.000003051 0.000001499 0.000001864 12 6 -0.000001699 -0.000000519 0.000000331 13 6 -0.000000224 0.000000222 0.000000021 14 6 0.000000802 -0.000001354 -0.000000852 15 6 0.000002420 -0.000000975 -0.000001183 16 6 0.000000620 -0.000001992 -0.000000988 17 6 0.000000088 -0.000003322 -0.000001658 18 6 0.000000440 -0.000001995 -0.000001058 19 6 0.000001167 0.000000661 0.000000075 20 6 0.000000627 -0.000001267 -0.000000796 21 6 -0.000000002 -0.000001967 -0.000001032 22 6 0.000000245 -0.000001331 -0.000000722 23 6 0.000000805 0.000000085 -0.000000285 24 6 0.000001443 0.000000737 0.000000006 25 6 0.000001213 0.000000154 -0.000000335 26 6 0.000000164 0.000000474 0.000000277 27 6 0.000000918 0.000001938 0.000000576 28 6 0.000000749 0.000002511 0.000000995 29 6 0.000000508 0.000001617 0.000000607 30 6 -0.000000228 0.000000276 0.000000180 31 6 -0.000000512 -0.000000154 0.000000061 32 1 -0.000003493 0.000003601 0.000002780 33 1 -0.000003070 0.000001158 0.000001441 34 1 0.000000593 0.000000709 0.000000176 35 1 0.000000217 -0.000002060 -0.000001069 36 1 -0.000000161 -0.000004176 -0.000001944 37 1 -0.000000655 -0.000002978 -0.000001206 38 1 -0.000000323 -0.000001834 -0.000000759 39 1 0.000002048 0.000001801 0.000000207 40 1 0.000001769 0.000000627 -0.000000273 41 1 0.000001252 0.000002625 0.000000837 42 1 0.000000497 0.000002082 0.000000859 43 1 -0.000000714 -0.000000394 0.000000044 44 1 -0.000002297 -0.000001048 0.000000161 45 1 -0.000001808 -0.000000742 0.000000268 46 1 0.000002891 -0.000000168 -0.000001012 47 1 0.000002910 -0.000001949 -0.000001854 48 1 0.000002598 -0.000000635 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004176 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000044 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= -2.59D-11 DEPred=-1.96D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.26174322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27883 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65390 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91094 0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 -0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 -0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 0.00000 0.00000 -0.00000 -0.00000 2.20437 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 -0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 -0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 -0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 -0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 -0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 -0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12136 0.00000 0.00000 0.00000 0.00000 3.12136 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11141 -0.00000 0.00000 0.00000 0.00000 -3.11141 D5 1.21178 -0.00000 0.00000 0.00000 0.00000 1.21178 D6 -0.90987 0.00000 0.00000 0.00000 0.00000 -0.90987 D7 -3.00709 -0.00000 0.00000 0.00000 0.00000 -3.00709 D8 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 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0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.052165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962849 7.941738 6.658618 2 9 0 -2.021707 10.798197 2.891763 3 9 0 2.340177 9.548762 -0.065730 4 8 0 1.107790 8.410835 4.429573 5 7 0 1.137100 11.162283 5.060781 6 7 0 2.176218 10.890470 5.875304 7 7 0 2.718724 12.534316 4.423060 8 7 0 -0.480991 7.355502 6.489421 9 7 0 3.709307 4.232245 12.047991 10 6 0 3.097543 11.737472 5.457429 11 6 0 1.479961 12.138132 4.199617 12 6 0 -0.086333 10.389881 5.134530 13 6 0 -0.045578 9.171318 4.177171 14 6 0 -1.328642 8.303230 4.362006 15 6 0 -1.298291 7.074201 3.443610 16 6 0 -1.460445 7.856837 5.794850 17 6 0 -2.194771 7.253719 8.031986 18 6 0 -0.875191 7.013589 7.768245 19 6 0 2.936677 4.705203 11.327113 20 6 0 0.108127 6.427769 8.697546 21 6 0 -0.141841 6.380000 10.075022 22 6 0 0.780159 5.813323 10.940733 23 6 0 1.975522 5.291931 10.432123 24 6 0 2.241543 5.342635 9.059754 25 6 0 1.310133 5.908384 8.201731 26 6 0 0.055299 9.666600 2.739412 27 6 0 1.169659 9.361777 1.958938 28 6 0 1.256997 9.855260 0.666164 29 6 0 0.273919 10.652366 0.102181 30 6 0 -0.842612 10.962874 0.872012 31 6 0 -0.929584 10.468162 2.162347 32 1 0 4.073987 11.786766 5.917646 33 1 0 0.802415 12.521190 3.448668 34 1 0 0.991282 7.991023 5.300431 35 1 0 -2.195754 8.921206 4.114646 36 1 0 -2.751460 7.047927 8.934034 37 1 0 -1.055076 6.803997 10.478681 38 1 0 0.586013 5.779378 12.006710 39 1 0 3.170483 4.938016 8.674122 40 1 0 1.505508 5.945638 7.136328 41 1 0 1.963390 8.748368 2.365268 42 1 0 0.385683 11.017505 -0.911567 43 1 0 -1.644752 11.582246 0.488352 44 1 0 -0.932493 11.037366 4.898113 45 1 0 -0.174741 10.048398 6.167503 46 1 0 -0.407953 6.477761 3.652749 47 1 0 -2.183981 6.456642 3.607639 48 1 0 -1.277932 7.380571 2.395341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820198 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664632 4.225886 4.798063 0.000000 5 N 5.452942 3.849060 5.507446 2.823074 0.000000 6 N 5.976505 5.150980 6.092860 3.062722 1.347996 7 N 7.640011 5.275477 5.404264 4.426991 2.188767 8 N 2.555762 5.212398 7.465881 2.807298 4.376163 9 N 9.344696 12.640916 13.299703 9.070214 10.171665 10 C 7.251124 5.802723 5.989102 4.010251 2.081227 11 C 6.587486 3.970842 5.063398 3.752884 1.345898 12 C 4.073156 2.990384 5.799839 2.416510 1.448734 13 C 4.022427 2.864279 4.882263 1.404386 2.478595 14 C 2.841784 2.977720 5.883573 2.439743 3.839578 15 C 3.722855 3.833538 5.628265 2.923686 5.025812 16 C 1.735085 4.170675 7.187054 2.960866 4.267561 17 C 1.717396 6.246212 9.560647 5.022270 5.933489 18 C 2.539891 6.278362 8.839505 4.126892 5.347086 19 C 8.189897 11.526720 12.394061 8.040683 9.176015 20 C 3.985000 7.572579 9.566486 4.811181 6.058090 21 C 4.697758 8.640230 10.910377 6.128373 7.046171 22 C 6.072624 9.873466 11.727292 7.017806 7.956922 23 C 6.756354 10.156467 11.333954 6.819906 8.000956 24 C 6.293368 9.272678 10.048666 5.669022 7.147018 25 C 4.977358 7.950294 9.091988 4.531266 6.123638 26 C 5.238754 2.370164 3.619858 2.354003 2.965825 27 C 6.417252 3.621917 2.346136 2.648048 3.586686 28 C 7.574838 4.073367 1.342717 4.033841 4.586430 29 C 7.798143 3.615651 2.348522 4.944302 5.058934 30 C 6.863488 2.344520 3.606829 4.793038 4.637328 31 C 5.543775 1.354143 4.062138 3.677473 3.626832 32 H 8.052971 6.876825 6.619332 4.733878 3.122419 33 H 6.741837 3.354774 4.852941 4.236797 2.134843 34 H 4.181178 4.770745 5.748195 0.973760 3.183643 35 H 2.831887 2.246960 6.200326 3.357538 4.126198 36 H 2.453793 7.148853 10.638359 6.086172 6.859366 37 H 4.418929 8.628403 11.412540 6.622056 7.290674 38 H 6.772909 10.727115 12.768287 8.038023 8.804844 39 H 7.120558 9.733253 9.916320 5.859297 7.478794 40 H 4.917198 7.348803 8.096222 3.682648 5.626455 41 H 6.584174 4.512205 2.586957 2.259942 3.711541 42 H 8.830669 4.506544 2.587024 5.986982 6.021174 43 H 7.284426 2.556015 4.507962 5.759128 5.368629 44 H 4.099347 2.295436 6.129115 3.358713 2.079731 45 H 3.528846 3.834573 6.740003 2.710516 2.046094 46 H 4.207846 4.674341 5.550707 2.576375 5.129765 47 H 3.481468 4.403171 6.597185 3.915380 5.940056 48 H 4.618374 3.532677 4.883506 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464739 6.428696 0.000000 9 N 9.207844 11.315707 7.629616 0.000000 10 C 1.319421 1.359553 5.750875 10.006907 0.000000 11 C 2.202126 1.319630 5.653502 11.360898 2.087868 12 C 2.432790 3.601824 3.346482 10.005964 3.472366 13 C 3.282608 4.360228 2.972082 10.022146 4.254811 14 C 4.611716 5.855510 2.478426 10.051279 5.708335 15 C 5.705195 6.848985 3.166081 10.353169 6.717508 16 C 4.736531 6.420754 1.301190 8.886269 5.995702 17 C 6.081347 8.065450 2.308010 7.753435 7.398714 18 C 5.284366 7.388161 1.381191 6.860738 6.590717 19 C 8.279979 10.440712 6.489053 1.157718 9.161434 20 C 5.670780 7.897871 2.466489 5.386493 6.901297 21 C 6.584480 8.831938 3.731376 4.830818 7.779350 22 C 7.306502 9.560850 4.876781 3.507953 8.398359 23 C 7.221394 9.439986 5.083078 2.596146 8.218973 24 C 6.397145 8.570117 4.250934 3.509538 7.389413 25 C 5.566286 7.756639 2.869543 4.833135 6.686127 26 C 3.978690 4.260551 4.437493 11.381284 4.575082 27 C 4.322960 4.305404 5.222553 11.599608 4.647591 28 C 5.389968 4.840274 6.571127 12.929737 5.466859 29 C 6.083122 5.309313 7.227449 13.990075 6.150527 30 C 5.843928 5.269012 6.685744 13.817519 6.095151 31 C 4.859053 4.763399 5.349154 12.575052 5.355975 32 H 2.099207 2.151594 6.380506 9.735754 1.080589 33 H 3.230347 2.149850 6.130060 12.292477 3.149119 34 H 3.184547 4.939165 1.996289 8.188140 4.300798 35 H 5.108038 6.107518 3.321354 10.945047 6.144380 36 H 6.957225 8.965058 3.350487 7.704954 8.263743 37 H 6.952093 9.151430 4.067915 5.637020 8.172906 38 H 8.139174 10.377350 5.836364 3.485727 9.203246 39 H 6.652342 8.716615 4.893916 3.488758 7.522302 40 H 5.146979 7.228029 2.520394 5.649502 6.236875 41 H 4.117554 4.374751 4.992365 10.825836 4.447753 42 H 7.020240 6.016813 8.302771 15.001212 6.959644 43 H 6.640603 5.952166 7.431858 14.707607 6.870602 44 H 3.261987 3.974659 4.036364 10.907646 4.128459 45 H 2.514254 4.194641 2.729305 9.137483 3.750336 46 H 5.575812 6.859398 2.970264 9.616354 6.573426 47 H 6.619099 7.851086 3.465948 10.531777 7.694374 48 H 6.029982 6.829787 4.170999 11.311859 6.892296 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336130 1.550192 0.000000 14 C 4.756165 2.548381 1.560127 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433254 2.956438 2.519246 1.506546 2.483373 17 C 7.214443 4.761961 4.812049 3.914129 4.678578 18 C 6.674038 4.354090 4.270816 3.670321 4.345705 19 C 10.400560 8.933210 8.942131 8.924767 9.257252 20 C 7.397401 5.332094 5.290036 4.937466 5.477201 21 C 8.384910 6.363230 6.525747 6.143767 6.767194 22 C 9.270144 7.443634 7.596298 7.343455 7.881410 23 C 9.271472 7.635760 7.632753 7.538683 7.920457 24 C 8.389262 6.804490 6.612817 6.601528 6.860744 25 C 7.406451 5.607285 5.355536 5.238502 5.550019 26 C 3.204736 2.505950 1.524018 2.531183 3.008095 27 C 3.581212 3.566357 2.536461 3.624468 3.678048 28 C 4.212660 4.696450 3.806789 4.770071 4.688069 29 C 4.522280 5.052050 4.347542 5.121791 5.142009 30 C 4.224752 4.366845 3.843047 4.414746 4.684286 31 C 3.570039 3.090481 2.553975 3.112022 3.646444 32 H 3.131142 4.457894 5.180795 6.613883 7.562440 33 H 1.081539 2.859105 3.531494 4.813188 5.838037 34 H 4.318462 2.635014 1.931292 2.521937 3.087149 35 H 4.885357 2.765290 2.165577 1.093144 2.160361 36 H 8.138170 5.719073 5.870122 4.950115 5.679537 37 H 8.620096 6.508224 6.806785 6.303670 7.044458 38 H 10.108590 8.302749 8.556041 8.275097 8.863060 39 H 8.644115 7.270377 6.963222 7.082452 7.203574 40 H 6.853606 5.127617 4.644081 4.613839 4.771908 41 H 3.884462 3.816379 2.738217 3.875899 3.821547 42 H 5.345788 6.096884 5.430437 6.173878 6.111709 43 H 4.883270 5.043547 4.687996 5.084984 5.401486 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186622 46 H 5.991918 4.195688 2.767956 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170382 1.092123 48 H 5.787554 4.240167 2.810763 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228776 0.000000 21 C 4.715892 3.025212 2.502091 3.721552 1.400788 22 C 5.972970 4.402927 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264612 1.438428 2.790349 24 C 5.539451 4.938566 3.764852 2.455697 2.420779 25 C 4.155195 3.758070 2.486971 3.723078 1.400146 26 C 3.861144 6.236678 5.761375 10.327943 6.781754 27 C 4.888407 7.255702 6.591164 10.609842 7.425907 28 C 6.138535 8.540377 7.941087 11.958271 8.807422 29 C 6.574913 8.973685 8.563275 12.979141 9.578883 30 C 5.853505 8.176269 7.947071 12.757374 9.094507 31 C 4.505099 6.810727 6.585068 11.495765 7.753093 32 H 6.788915 8.019743 7.120555 8.983559 7.223208 33 H 5.690457 7.598432 7.197692 11.301089 8.072331 34 H 2.504681 4.260979 3.244874 7.134569 3.842410 35 H 2.120530 4.257471 4.328010 9.804907 5.703338 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817787 2.736325 2.724473 4.588994 2.160331 38 H 6.862290 5.069997 4.650051 2.672326 3.405782 39 H 6.185080 5.878841 4.636388 2.673430 3.405574 40 H 3.774801 4.025587 2.684691 4.598870 2.150006 41 H 4.927425 7.185817 6.345011 9.879734 6.994636 42 H 7.640291 10.040516 9.641591 14.004928 10.652594 43 H 6.486259 8.714647 8.629118 13.629451 9.850486 44 H 3.346437 5.072523 4.942846 9.818289 6.063577 45 H 2.568043 3.920082 3.501867 8.053088 4.426069 46 H 2.756481 4.792968 4.176449 8.557124 5.071372 47 H 2.695912 4.495586 4.397018 9.427564 5.582271 48 H 3.437557 5.712131 5.400460 10.232159 6.522789 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040634 9.090370 9.055539 7.963860 6.748016 27 C 8.745391 9.665189 9.434402 8.229461 7.135693 28 C 10.127230 11.051307 10.803435 9.580473 8.506787 29 C 10.857418 11.880522 11.761693 10.597306 9.443612 30 C 10.304815 11.424990 11.467222 10.398952 9.160073 31 C 8.941143 10.082202 10.179499 9.159765 7.891898 32 H 8.018111 8.471288 8.183334 7.399833 6.885587 33 H 9.083744 10.056193 10.119635 9.224263 8.159570 34 H 5.164890 6.049790 5.881164 4.765461 3.585609 35 H 6.797232 8.069105 8.395337 7.546513 6.170299 36 H 2.925422 4.245401 5.260433 5.277680 4.281514 37 H 1.084764 2.136122 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335555 9.140740 8.776176 7.516151 6.523538 42 H 11.936912 12.950526 12.805823 11.622203 10.488561 43 H 11.010284 12.182484 12.310687 11.291809 10.020990 44 H 7.008323 8.169276 8.490692 7.734580 6.499978 45 H 5.359751 6.452241 6.740519 6.028909 4.845889 46 H 6.428528 7.414027 7.283341 6.127319 4.895839 47 H 6.782570 7.935632 8.076608 7.109981 5.797853 48 H 7.827474 8.928366 8.918365 7.807322 6.525302 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544919 5.476045 6.264520 7.038964 7.092966 33 H 3.034783 3.512272 3.880225 3.869209 3.431270 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741190 4.020844 4.968498 5.019569 4.063751 36 H 7.287571 8.329528 9.607628 10.007323 9.163334 37 H 8.326087 9.169390 10.532871 11.146655 10.470410 38 H 10.063546 10.683255 12.069424 12.867059 12.364913 39 H 8.202723 8.286534 9.590000 10.701497 10.643155 40 H 5.939827 6.211938 7.563724 8.552738 8.362295 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909239 4.960304 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349251 3.698027 4.806168 5.522572 5.295060 47 H 4.008993 4.733384 5.660672 5.994464 5.439582 48 H 2.668674 3.179045 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978147 4.163943 0.000000 34 H 4.435484 4.928660 4.897663 0.000000 35 H 2.794232 7.125440 4.732063 3.525411 0.000000 36 H 7.802114 8.839792 8.525014 5.301002 5.200430 37 H 9.088634 8.481646 9.249738 5.693056 6.803283 38 H 11.008778 9.237498 10.896740 7.073174 8.938343 39 H 9.476090 7.437732 9.508819 5.044954 8.090186 40 H 7.150062 6.496234 7.571728 2.796167 5.628846 41 H 3.371672 5.128926 4.093386 3.183355 4.515382 42 H 3.388311 7.799583 4.631023 6.936516 6.026699 43 H 2.134222 7.888158 3.953948 6.557565 4.531528 44 H 2.794354 5.163902 2.704168 3.625324 2.586075 45 H 4.097226 4.597395 3.802841 2.518772 3.093424 46 H 4.291468 7.307741 6.166820 2.638688 3.062679 47 H 4.444623 8.538649 6.761847 3.911798 2.516202 48 H 3.115903 7.775875 5.644759 3.736513 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307197 0.000000 38 H 4.710550 2.465337 0.000000 39 H 6.291954 4.959200 4.300409 0.000000 40 H 4.750639 4.297057 4.959207 2.480373 0.000000 41 H 8.262566 8.872384 10.181821 7.468433 5.552294 42 H 11.069556 12.229766 13.941305 11.687631 9.578437 43 H 9.649579 11.089907 13.089008 11.590474 9.267743 44 H 5.959272 7.005653 8.971312 8.264062 6.072821 45 H 4.826593 5.466935 7.273212 6.602246 4.538116 46 H 5.805952 6.864295 8.441822 6.355329 4.009964 47 H 5.389075 6.971822 8.869946 7.526338 5.130800 48 H 6.710919 8.106940 9.920509 8.073261 5.681859 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500022 0.000000 45 H 4.551777 7.167041 6.063528 1.778650 0.000000 46 H 3.526546 6.486302 6.131789 4.755636 4.373536 47 H 4.898590 6.915769 6.024328 4.920832 4.846717 48 H 3.518230 5.189465 4.628740 4.444699 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722630 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9453858473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000001 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3068 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2861 2405. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 -0.000003656 -0.000001774 2 9 -0.000001031 -0.000001493 -0.000000425 3 9 0.000001646 0.000003745 0.000001202 4 8 0.000000595 0.000001005 0.000000341 5 7 -0.000002493 0.000001117 0.000001231 6 7 -0.000002493 0.000001607 0.000001619 7 7 -0.000003347 0.000002643 0.000002303 8 7 0.000000584 -0.000000950 -0.000000705 9 7 0.000001116 0.000001327 0.000000192 10 6 -0.000003349 0.000002874 0.000002344 11 6 -0.000003080 0.000001483 0.000001907 12 6 -0.000001740 -0.000000583 0.000000303 13 6 -0.000000271 0.000000308 -0.000000049 14 6 0.000000845 -0.000001348 -0.000000879 15 6 0.000002459 -0.000000990 -0.000001169 16 6 0.000000671 -0.000002002 -0.000001070 17 6 0.000000087 -0.000003405 -0.000001668 18 6 0.000000476 -0.000002003 -0.000001030 19 6 0.000001072 0.000000711 -0.000000031 20 6 0.000000637 -0.000001268 -0.000000809 21 6 0.000000011 -0.000002057 -0.000001063 22 6 0.000000328 -0.000001408 -0.000000769 23 6 0.000000842 0.000000074 -0.000000230 24 6 0.000001436 0.000000790 0.000000120 25 6 0.000001207 0.000000215 -0.000000284 26 6 0.000000161 0.000000482 0.000000211 27 6 0.000000851 0.000001927 0.000000647 28 6 0.000000740 0.000002493 0.000001072 29 6 0.000000514 0.000001640 0.000000564 30 6 -0.000000254 0.000000286 0.000000249 31 6 -0.000000473 -0.000000194 0.000000114 32 1 -0.000003478 0.000003604 0.000002772 33 1 -0.000003017 0.000001150 0.000001496 34 1 0.000000631 0.000000726 0.000000156 35 1 0.000000211 -0.000002062 -0.000001036 36 1 -0.000000171 -0.000004193 -0.000001957 37 1 -0.000000689 -0.000003017 -0.000001202 38 1 -0.000000338 -0.000001869 -0.000000797 39 1 0.000002046 0.000001855 0.000000222 40 1 0.000001782 0.000000662 -0.000000277 41 1 0.000001236 0.000002624 0.000000823 42 1 0.000000497 0.000002091 0.000000842 43 1 -0.000000715 -0.000000378 0.000000038 44 1 -0.000002267 -0.000001057 0.000000170 45 1 -0.000001778 -0.000000739 0.000000280 46 1 0.000002860 -0.000000156 -0.000001029 47 1 0.000002881 -0.000001969 -0.000001853 48 1 0.000002602 -0.000000637 -0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004193 RMS 0.000001585 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 0.000000077 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.50D-11 DEPred=-2.05D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00196 0.00220 0.00425 0.00452 0.00464 Eigenvalues --- 0.00765 0.00992 0.01032 0.01485 0.01655 Eigenvalues --- 0.01726 0.01831 0.01908 0.02044 0.02107 Eigenvalues --- 0.02150 0.02156 0.02184 0.02192 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02261 Eigenvalues --- 0.02272 0.02286 0.02302 0.02389 0.02508 Eigenvalues --- 0.02537 0.02947 0.03567 0.04545 0.04677 Eigenvalues --- 0.04940 0.05207 0.05411 0.05562 0.05624 Eigenvalues --- 0.05681 0.06091 0.06692 0.07016 0.07402 Eigenvalues --- 0.08148 0.08576 0.08959 0.09635 0.12410 Eigenvalues --- 0.15091 0.15434 0.15677 0.15793 0.15912 Eigenvalues --- 0.15956 0.15971 0.15997 0.16004 0.16008 Eigenvalues --- 0.16019 0.16030 0.16196 0.17119 0.17891 Eigenvalues --- 0.18843 0.19986 0.21010 0.22011 0.22223 Eigenvalues --- 0.22825 0.22875 0.23311 0.24086 0.24260 Eigenvalues --- 0.24524 0.24570 0.24738 0.24952 0.25062 Eigenvalues --- 0.25310 0.25836 0.26093 0.26823 0.28561 Eigenvalues --- 0.28868 0.29835 0.30005 0.30575 0.32486 Eigenvalues --- 0.33365 0.34045 0.34246 0.34567 0.34619 Eigenvalues --- 0.34696 0.34937 0.35239 0.35397 0.35458 Eigenvalues --- 0.35512 0.35514 0.35578 0.35605 0.35695 Eigenvalues --- 0.35820 0.35979 0.36339 0.36872 0.37175 Eigenvalues --- 0.39523 0.40672 0.42281 0.42624 0.43678 Eigenvalues --- 0.44080 0.45324 0.45765 0.45928 0.46316 Eigenvalues --- 0.46833 0.47106 0.47401 0.47787 0.48083 Eigenvalues --- 0.48929 0.49369 0.50969 0.52093 0.53418 Eigenvalues --- 0.53976 0.54283 0.55934 0.60367 0.65416 Eigenvalues --- 0.67813 0.69852 1.30922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.60328102D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96241663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64710 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-6.698757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962885 7.941646 6.658583 2 9 0 -2.021697 10.798236 2.891790 3 9 0 2.340145 9.548760 -0.065747 4 8 0 1.107768 8.410794 4.429545 5 7 0 1.137139 11.162232 5.060791 6 7 0 2.176257 10.890383 5.875301 7 7 0 2.718795 12.534229 4.423068 8 7 0 -0.480999 7.355521 6.489421 9 7 0 3.709346 4.232386 12.048029 10 6 0 3.097600 11.737366 5.457427 11 6 0 1.480018 12.138081 4.199634 12 6 0 -0.086310 10.389854 5.134538 13 6 0 -0.045588 9.171303 4.177163 14 6 0 -1.328665 8.303235 4.362001 15 6 0 -1.298348 7.074217 3.443590 16 6 0 -1.460462 7.856823 5.794840 17 6 0 -2.194802 7.253635 8.031951 18 6 0 -0.875207 7.013567 7.768232 19 6 0 2.936708 4.705316 11.327140 20 6 0 0.108122 6.427779 8.697542 21 6 0 -0.141885 6.379943 10.075008 22 6 0 0.780127 5.813300 10.940729 23 6 0 1.975540 5.292007 10.432140 24 6 0 2.241600 5.342776 9.059781 25 6 0 1.310178 5.908493 8.201748 26 6 0 0.055286 9.666600 2.739410 27 6 0 1.169636 9.361768 1.958925 28 6 0 1.256975 9.855268 0.666159 29 6 0 0.273909 10.652400 0.102193 30 6 0 -0.842612 10.962918 0.872035 31 6 0 -0.929586 10.468190 2.162363 32 1 0 4.074050 11.786631 5.917635 33 1 0 0.802477 12.521165 3.448693 34 1 0 0.991271 7.991000 5.300412 35 1 0 -2.195768 8.921231 4.114661 36 1 0 -2.751500 7.047807 8.933986 37 1 0 -1.055162 6.803863 10.478654 38 1 0 0.585949 5.779306 12.006698 39 1 0 3.170579 4.938234 8.674164 40 1 0 1.505586 5.945795 7.136353 41 1 0 1.963359 8.748339 2.365241 42 1 0 0.385674 11.017552 -0.911551 43 1 0 -1.644742 11.582310 0.488388 44 1 0 -0.932458 11.037360 4.898135 45 1 0 -0.174714 10.048360 6.167507 46 1 0 -0.408023 6.477754 3.652715 47 1 0 -2.184052 6.456677 3.607615 48 1 0 -1.277988 7.380600 2.395325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820235 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664647 4.225887 4.798058 0.000000 5 N 5.453009 3.849065 5.507441 2.823074 0.000000 6 N 5.976568 5.150985 6.092854 3.062719 1.347997 7 N 7.640081 5.275485 5.404244 4.426982 2.188767 8 N 2.555761 5.212387 7.465881 2.807289 4.376118 9 N 9.344699 12.640884 13.299703 9.070204 10.171554 10 C 7.251189 5.802729 5.989089 4.010244 2.081228 11 C 6.587556 3.970850 5.063385 3.752879 1.345897 12 C 4.073220 2.990387 5.799834 2.416510 1.448735 13 C 4.022453 2.864280 4.882262 1.404387 2.478596 14 C 2.841780 2.977724 5.883574 2.439741 3.839578 15 C 3.722808 3.833540 5.628271 2.923685 5.025813 16 C 1.735085 4.170682 7.187054 2.960865 4.267562 17 C 1.717396 6.246232 9.560652 5.022283 5.933529 18 C 2.539892 6.278363 8.839509 4.126895 5.347074 19 C 8.189900 11.526690 12.394060 8.040673 9.175912 20 C 3.985001 7.572567 9.566487 4.811179 6.058043 21 C 4.697756 8.640233 10.910398 6.128397 7.046174 22 C 6.072624 9.873460 11.727311 7.017823 7.956896 23 C 6.756357 10.156443 11.333954 6.819898 8.000865 24 C 6.293372 9.272639 10.048645 5.668985 7.146875 25 C 4.977362 7.950259 9.091966 4.531225 6.123506 26 C 5.238773 2.370164 3.619858 2.354002 2.965827 27 C 6.417263 3.621917 2.346136 2.648044 3.586684 28 C 7.574847 4.073366 1.342718 4.033837 4.586426 29 C 7.798159 3.615651 2.348522 4.944299 5.058932 30 C 6.863511 2.344520 3.606829 4.793036 4.637328 31 C 5.543800 1.354142 4.062138 3.677472 3.626835 32 H 8.053034 6.876830 6.619317 4.733869 3.122419 33 H 6.741909 3.354785 4.852927 4.236794 2.134843 34 H 4.181198 4.770745 5.748194 0.973760 3.183616 35 H 2.831889 2.246967 6.200332 3.357537 4.126199 36 H 2.453791 7.148878 10.638365 6.086187 6.859420 37 H 4.418925 8.628424 11.412579 6.622101 7.290735 38 H 6.772907 10.727116 12.768317 8.038052 8.804847 39 H 7.120563 9.733201 9.916280 5.859236 7.478603 40 H 4.917206 7.348756 8.096177 3.682565 5.626271 41 H 6.584180 4.512206 2.586957 2.259938 3.711537 42 H 8.830684 4.506544 2.587024 5.986978 6.021171 43 H 7.284453 2.556015 4.507961 5.759127 5.368631 44 H 4.099422 2.295439 6.129109 3.358713 2.079731 45 H 3.528923 3.834577 6.739998 2.710516 2.046092 46 H 4.207796 4.674346 5.550717 2.576379 5.129770 47 H 3.481396 4.403169 6.597191 3.915383 5.940057 48 H 4.618336 3.532678 4.883511 3.300179 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464684 6.428648 0.000000 9 N 9.207706 11.315556 7.629619 0.000000 10 C 1.319421 1.359552 5.750822 10.006747 0.000000 11 C 2.202126 1.319630 5.653459 11.360775 2.087867 12 C 2.432790 3.601825 3.346441 10.005887 3.472367 13 C 3.282607 4.360224 2.972068 10.022124 4.254808 14 C 4.611712 5.855507 2.478429 10.051288 5.708330 15 C 5.705192 6.848981 3.166113 10.353230 6.717504 16 C 4.736527 6.420753 1.301189 8.886272 5.995698 17 C 6.081385 8.065491 2.308008 7.753437 7.398753 18 C 5.284347 7.388144 1.381192 6.860740 6.590698 19 C 8.279849 10.440574 6.489056 1.157718 9.161286 20 C 5.670720 7.897814 2.466489 5.386495 6.901234 21 C 6.584481 8.831939 3.731379 4.830817 7.779351 22 C 7.306470 9.560817 4.876784 3.507952 8.398323 23 C 7.221280 9.439870 5.083080 2.596147 8.218846 24 C 6.396962 8.569936 4.250933 3.509540 7.389213 25 C 5.566119 7.756481 2.869542 4.833137 6.685951 26 C 3.978691 4.260549 4.437485 11.381266 4.575081 27 C 4.322956 4.305392 5.222548 11.599599 4.647583 28 C 5.389963 4.840259 6.571124 12.929729 5.466850 29 C 6.083120 5.309304 7.227447 13.990061 6.150522 30 C 5.843929 5.269010 6.685739 13.817497 6.095151 31 C 4.859055 4.763401 5.349146 12.575028 5.355976 32 H 2.099207 2.151593 6.380450 9.735571 1.080589 33 H 3.230348 2.149849 6.130025 12.292368 3.149118 34 H 3.184511 4.939129 1.996286 8.188128 4.300759 35 H 5.108035 6.107520 3.321350 10.945043 6.144379 36 H 6.957279 8.965117 3.350486 7.704958 8.263800 37 H 6.952164 9.151501 4.067920 5.637018 8.172981 38 H 8.139178 10.377353 5.836367 3.485725 9.203251 39 H 6.652097 8.716368 4.893915 3.488761 7.522029 40 H 5.146747 7.227810 2.520390 5.649504 6.236633 41 H 4.117548 4.374734 4.992363 10.825834 4.447741 42 H 7.020237 6.016803 8.302769 15.001199 6.959638 43 H 6.640605 5.952168 7.431853 14.707581 6.870604 44 H 3.261988 3.974664 4.036329 10.907566 4.128460 45 H 2.514250 4.194640 2.729253 9.137396 3.750333 46 H 5.575813 6.859396 2.970303 9.616428 6.573424 47 H 6.619097 7.851083 3.465994 10.531866 7.694370 48 H 6.029977 6.829780 4.171024 11.311916 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526604 0.000000 13 C 3.336128 1.550191 0.000000 14 C 4.756165 2.548379 1.560126 0.000000 15 C 5.825258 3.914306 2.550550 1.534563 0.000000 16 C 5.433256 2.956440 2.519247 1.506546 2.483371 17 C 7.214484 4.761998 4.812065 3.914127 4.678555 18 C 6.674026 4.354081 4.270816 3.670324 4.345717 19 C 10.400447 8.933138 8.942109 8.924774 9.257309 20 C 7.397352 5.332058 5.290026 4.937470 5.477230 21 C 8.384912 6.363232 6.525760 6.143773 6.767210 22 C 9.270116 7.443616 7.596303 7.343462 7.881437 23 C 9.271375 7.635696 7.632734 7.538690 7.920508 24 C 8.389112 6.804388 6.612776 6.601533 6.860810 25 C 7.406317 5.607188 5.355494 5.238505 5.550080 26 C 3.204736 2.505950 1.524017 2.531183 3.008096 27 C 3.581205 3.566353 2.536459 3.624468 3.678051 28 C 4.212651 4.696446 3.806787 4.770072 4.688074 29 C 4.522275 5.052047 4.347540 5.121795 5.142015 30 C 4.224753 4.366844 3.843046 4.414751 4.684291 31 C 3.570042 3.090481 2.553974 3.112025 3.646447 32 H 3.131141 4.457894 5.180792 6.613877 7.562433 33 H 1.081539 2.859108 3.531494 4.813193 5.838041 34 H 4.318433 2.634995 1.931290 2.521945 3.087173 35 H 4.885361 2.765288 2.165576 1.093145 2.160361 36 H 8.138226 5.719119 5.870141 4.950112 5.679507 37 H 8.620158 6.508271 6.806821 6.303679 7.044456 38 H 10.108592 8.302751 8.556057 8.275104 8.863080 39 H 8.643912 7.270244 6.963162 7.082455 7.203654 40 H 6.853420 5.127480 4.644012 4.613840 4.771989 41 H 3.884452 3.816375 2.738216 3.875899 3.821551 42 H 5.345782 6.096881 5.430435 6.173882 6.111716 43 H 4.883273 5.043547 4.687996 5.084990 5.401492 44 H 2.742177 1.091383 2.188266 2.814224 4.237461 45 H 3.313246 1.091540 2.178846 2.763496 4.186621 46 H 5.991921 4.195691 2.767962 2.164036 1.091870 47 H 6.786328 4.711889 3.502372 2.170383 1.092123 48 H 5.787551 4.240164 2.810760 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737794 6.609433 5.703030 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400787 22 C 5.972972 4.402925 3.774322 2.455156 2.420963 23 C 6.315769 5.196214 4.264614 1.438429 2.790351 24 C 5.539452 4.938570 3.764853 2.455698 2.420779 25 C 4.155195 3.758075 2.486972 3.723079 1.400146 26 C 3.861145 6.236690 5.761376 10.327926 6.781747 27 C 4.888407 7.255709 6.591166 10.609832 7.425904 28 C 6.138536 8.540384 7.941090 11.958263 8.807420 29 C 6.574917 8.973696 8.563278 12.979128 9.578880 30 C 5.853510 8.176283 7.947073 12.757354 9.094501 31 C 4.505103 6.810741 6.585069 11.495742 7.753084 32 H 6.788909 8.019781 7.120533 8.983391 7.223140 33 H 5.690464 7.598474 7.197685 11.300990 8.072291 34 H 2.504688 4.260995 3.244881 7.134557 3.842408 35 H 2.120529 4.257469 4.328007 9.804903 5.703333 36 H 3.489344 1.079789 2.209215 6.600770 2.935605 37 H 4.817790 2.736317 2.724472 4.588993 2.160331 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185080 5.878846 4.636389 2.673430 3.405573 40 H 3.774801 4.025595 2.684694 4.598870 2.150006 41 H 4.927424 7.185823 6.345014 9.879731 6.994636 42 H 7.640295 10.040526 9.641595 14.004916 10.652592 43 H 6.486266 8.714663 8.629121 13.629428 9.850479 44 H 3.346444 5.072563 4.942838 9.818215 6.063542 45 H 2.568046 3.920127 3.501854 8.053005 4.426023 46 H 2.756477 4.792941 4.176462 8.557194 5.071408 47 H 2.695913 4.495554 4.397037 9.427647 5.582316 48 H 3.437556 5.712112 5.400470 10.232211 6.522815 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790591 2.428016 1.398833 0.000000 25 C 2.416580 2.791421 2.407781 1.387012 0.000000 26 C 8.040647 9.090376 9.055525 7.963825 6.747982 27 C 8.745408 9.665202 9.434394 8.229432 7.135663 28 C 10.127247 11.051320 10.803429 9.580447 8.506760 29 C 10.857432 11.880531 11.761682 10.597278 9.443585 30 C 10.304824 11.424992 11.467206 10.398920 9.160044 31 C 8.941151 10.082203 10.179481 9.159730 7.891866 32 H 8.018113 8.471250 8.183192 7.399609 6.885395 33 H 9.083748 10.056169 10.119551 9.224133 8.159456 34 H 5.164912 6.049804 5.881154 4.765424 3.585566 35 H 6.797229 8.069100 8.395333 7.546508 6.170294 36 H 2.925416 4.245398 5.260437 5.277688 4.281522 37 H 1.084764 2.136121 3.387186 3.875127 3.403061 38 H 2.149868 1.084044 2.155843 3.408234 3.875415 39 H 3.874701 3.408418 2.154936 1.084139 2.150737 40 H 3.396813 3.875193 3.392714 2.145909 1.083809 41 H 8.335578 9.140759 8.776174 7.516125 6.523510 42 H 11.936927 12.950535 12.805813 11.622177 10.488537 43 H 11.010290 12.182483 12.310668 11.291776 10.020962 44 H 7.008321 8.169253 8.490627 7.734483 6.499889 45 H 5.359751 6.452216 6.740443 6.028792 4.845775 46 H 6.428549 7.414064 7.283403 6.127400 4.895914 47 H 6.782588 7.935669 8.076682 7.110083 5.797948 48 H 7.827489 8.928392 8.918411 7.807381 6.525354 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384655 32 H 5.544918 5.476036 6.264509 7.038957 7.092965 33 H 3.034785 3.512265 3.880215 3.869203 3.431271 34 H 3.200381 3.616124 5.002239 5.883804 5.639676 35 H 2.741193 4.020848 4.968503 5.019577 4.063760 36 H 7.287585 8.329537 9.607636 10.007336 9.163351 37 H 8.326119 9.169427 10.532906 11.146687 10.470437 38 H 10.063563 10.683279 12.069448 12.867077 12.364924 39 H 8.202671 8.286486 9.589956 10.701453 10.643107 40 H 5.939770 6.211882 7.563676 8.552693 8.362250 41 H 2.150337 1.082305 2.147359 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381454 2.166818 1.083626 44 H 2.741299 3.983135 4.909234 4.960300 4.027791 45 H 3.456948 4.471112 5.687868 6.111805 5.415213 46 H 3.349257 3.698035 4.806177 5.522582 5.295068 47 H 4.008992 4.733387 5.660676 5.994469 5.439583 48 H 2.668671 3.179046 3.942085 4.286201 3.917009 31 32 33 34 35 31 C 0.000000 32 H 6.393491 0.000000 33 H 2.978152 4.163941 0.000000 34 H 4.435483 4.928620 4.897642 0.000000 35 H 2.794238 7.125437 4.732072 3.525416 0.000000 36 H 7.802132 8.839850 8.525071 5.301019 5.200428 37 H 9.088661 8.481727 9.249795 5.693099 6.803281 38 H 11.008787 9.237504 10.896742 7.073199 8.938338 39 H 9.476039 7.437422 9.508643 5.044895 8.090180 40 H 7.150013 6.495971 7.571570 2.796079 5.628842 41 H 3.371673 5.128912 4.093376 3.183355 4.515385 42 H 3.388312 7.799576 4.631015 6.936516 6.026708 43 H 2.134223 7.888159 3.953952 6.557565 4.531537 44 H 2.794353 5.163904 2.704174 3.625310 2.586076 45 H 4.097226 4.597392 3.802843 2.518751 3.093422 46 H 4.291475 7.307737 6.166826 2.638720 3.062680 47 H 4.444623 8.538644 6.761850 3.911827 2.516199 48 H 3.115905 7.775865 5.644760 3.736530 2.484347 36 37 38 39 40 36 H 0.000000 37 H 2.307178 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291964 4.959197 4.300406 0.000000 40 H 4.750652 4.297056 4.959205 2.480372 0.000000 41 H 8.262573 8.872425 10.181852 7.468386 5.552235 42 H 11.069568 12.229798 13.941323 11.687589 9.578396 43 H 9.649599 11.089932 13.089015 11.590427 9.267702 44 H 5.959324 7.005694 8.971308 8.263937 6.072702 45 H 4.826650 5.466986 7.273210 6.602098 4.537963 46 H 5.805917 6.864298 8.441850 6.355428 4.010063 47 H 5.389031 6.971808 8.869968 7.526464 5.130927 48 H 6.710892 8.106941 9.920529 8.073334 5.681927 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530092 0.000000 44 H 4.476710 5.957375 4.500021 0.000000 45 H 4.551773 7.167038 6.063529 1.778652 0.000000 46 H 3.526556 6.486312 6.131797 4.755640 4.373538 47 H 4.898595 6.915774 6.024330 4.920832 4.846717 48 H 3.518230 5.189472 4.628745 4.444698 4.750106 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722637 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9468476515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000041 -0.000030 0.000032 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3588 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2584 2494. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000050 -0.000003865 -0.000001685 2 9 -0.000001160 -0.000001630 -0.000000203 3 9 0.000001337 0.000003832 0.000001487 4 8 0.000000539 0.000001269 0.000000438 5 7 -0.000002199 0.000000329 0.000001349 6 7 -0.000002881 0.000002075 0.000001517 7 7 -0.000004017 0.000003087 0.000002657 8 7 0.000000923 -0.000001615 -0.000000723 9 7 0.000001533 0.000001068 0.000000430 10 6 -0.000002763 0.000002216 0.000002357 11 6 -0.000003095 0.000001720 0.000001034 12 6 -0.000001568 0.000000671 0.000000724 13 6 0.000000705 -0.000000882 0.000000367 14 6 0.000000543 -0.000001082 -0.000000885 15 6 0.000002175 -0.000001043 -0.000001458 16 6 0.000000212 -0.000001616 -0.000000932 17 6 0.000000084 -0.000003276 -0.000001294 18 6 0.000000354 -0.000001764 -0.000001375 19 6 0.000000378 0.000001090 -0.000000405 20 6 0.000000281 -0.000001208 -0.000000813 21 6 -0.000000172 -0.000001782 -0.000000358 22 6 -0.000000351 -0.000001139 -0.000000365 23 6 0.000001370 -0.000000182 -0.000000119 24 6 0.000001549 0.000000788 -0.000000617 25 6 0.000001797 -0.000000213 -0.000000613 26 6 0.000000106 0.000000937 0.000000134 27 6 0.000000606 0.000002007 0.000000770 28 6 0.000001566 0.000002327 0.000000169 29 6 0.000000036 0.000001715 0.000000932 30 6 -0.000000324 0.000000333 0.000000191 31 6 -0.000000045 -0.000000344 -0.000000317 32 1 -0.000003440 0.000003558 0.000002910 33 1 -0.000003077 0.000001028 0.000001534 34 1 0.000000530 0.000000736 -0.000000018 35 1 0.000000307 -0.000002204 -0.000001154 36 1 -0.000000189 -0.000004247 -0.000001840 37 1 -0.000000582 -0.000003006 -0.000001206 38 1 -0.000000430 -0.000001811 -0.000000717 39 1 0.000002146 0.000001783 0.000000094 40 1 0.000001837 0.000000604 -0.000000210 41 1 0.000001185 0.000002599 0.000000885 42 1 0.000000572 0.000002093 0.000000747 43 1 -0.000000722 -0.000000393 0.000000082 44 1 -0.000002159 -0.000001247 0.000000340 45 1 -0.000002148 -0.000000727 0.000000096 46 1 0.000003017 -0.000000171 -0.000000929 47 1 0.000003121 -0.000001800 -0.000001835 48 1 0.000002565 -0.000000621 -0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004247 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000152 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 179 239 DE= 2.09D-11 DEPred=-6.70D-11 R=-3.12D-01 Trust test=-3.12D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.91464084D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635494D-03 Quartic linear search produced a step of -0.62637. Iteration 1 RMS(Cart)= 0.00004523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 -0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 -0.00000 -0.00000 2.71824 R33 2.64710 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 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A2 1.87122 -0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 -0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A10 2.12396 0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 0.00000 -0.00000 0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 -0.00000 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0.00401 D101 -3.10954 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10763 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.893918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962860 7.941713 6.658608 2 9 0 -2.021700 10.798216 2.891776 3 9 0 2.340159 9.548753 -0.065741 4 8 0 1.107784 8.410821 4.429564 5 7 0 1.137115 11.162267 5.060783 6 7 0 2.176237 10.890440 5.875296 7 7 0 2.718746 12.534291 4.423058 8 7 0 -0.480994 7.355508 6.489421 9 7 0 3.709318 4.232292 12.048005 10 6 0 3.097566 11.737437 5.457420 11 6 0 1.479978 12.138119 4.199623 12 6 0 -0.086322 10.389872 5.134534 13 6 0 -0.045580 9.171314 4.177169 14 6 0 -1.328648 8.303232 4.362005 15 6 0 -1.298306 7.074205 3.443606 16 6 0 -1.460451 7.856834 5.794848 17 6 0 -2.194782 7.253695 8.031975 18 6 0 -0.875197 7.013582 7.768241 19 6 0 2.936686 4.705241 11.327123 20 6 0 0.108124 6.427772 8.697545 21 6 0 -0.141863 6.379969 10.075017 22 6 0 0.780141 5.813303 10.940731 23 6 0 1.975526 5.291955 10.432130 24 6 0 2.241565 5.342692 9.059765 25 6 0 1.310152 5.908430 8.201739 26 6 0 0.055295 9.666600 2.739411 27 6 0 1.169649 9.361770 1.958932 28 6 0 1.256985 9.855259 0.666160 29 6 0 0.273913 10.652376 0.102185 30 6 0 -0.842612 10.962890 0.872022 31 6 0 -0.929584 10.468174 2.162355 32 1 0 4.074014 11.786720 5.917630 33 1 0 0.802430 12.521188 3.448680 34 1 0 0.991278 7.991014 5.300424 35 1 0 -2.195757 8.921214 4.114650 36 1 0 -2.751474 7.047893 8.934019 37 1 0 -1.055117 6.803931 10.478670 38 1 0 0.585979 5.779333 12.006704 39 1 0 3.170523 4.938108 8.674140 40 1 0 1.505543 5.945709 7.136340 41 1 0 1.963377 8.748352 2.365255 42 1 0 0.385676 11.017519 -0.911562 43 1 0 -1.644747 11.582272 0.488368 44 1 0 -0.932479 11.037364 4.898124 45 1 0 -0.174726 10.048384 6.167505 46 1 0 -0.407972 6.477760 3.652741 47 1 0 -2.184000 6.456651 3.607634 48 1 0 -1.277947 7.380578 2.395337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820208 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664637 4.225886 4.798062 0.000000 5 N 5.452963 3.849056 5.507448 2.823075 0.000000 6 N 5.976527 5.150977 6.092858 3.062718 1.347996 7 N 7.640033 5.275472 5.404265 4.426991 2.188767 8 N 2.555761 5.212395 7.465881 2.807297 4.376151 9 N 9.344697 12.640903 13.299706 9.070211 10.171629 10 C 7.251147 5.802718 5.989099 4.010249 2.081228 11 C 6.587506 3.970837 5.063404 3.752886 1.345897 12 C 4.073175 2.990383 5.799840 2.416509 1.448734 13 C 4.022434 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977723 5.883570 2.439742 3.839578 15 C 3.722841 3.833545 5.628261 2.923684 5.025812 16 C 1.735085 4.170677 7.187052 2.960867 4.267562 17 C 1.717396 6.246217 9.560648 5.022275 5.933503 18 C 2.539891 6.278362 8.839507 4.126894 5.347085 19 C 8.189898 11.526709 12.394063 8.040680 9.175983 20 C 3.985000 7.572574 9.566487 4.811181 6.058078 21 C 4.697757 8.640233 10.910389 6.128386 7.046183 22 C 6.072624 9.873466 11.727304 7.017816 7.956923 23 C 6.756355 10.156458 11.333956 6.819904 8.000928 24 C 6.293370 9.272662 10.048658 5.669007 7.146965 25 C 4.977360 7.950279 9.091979 4.531249 6.123589 26 C 5.238759 2.370164 3.619858 2.354003 2.965825 27 C 6.417254 3.621917 2.346136 2.648048 3.586688 28 C 7.574839 4.073366 1.342717 4.033841 4.586431 29 C 7.798146 3.615651 2.348522 4.944302 5.058933 30 C 6.863493 2.344520 3.606829 4.793038 4.637326 31 C 5.543781 1.354142 4.062138 3.677473 3.626830 32 H 8.052994 6.876820 6.619326 4.733873 3.122419 33 H 6.741856 3.354770 4.852951 4.236802 2.134843 34 H 4.181184 4.770744 5.748195 0.973760 3.183637 35 H 2.831888 2.246965 6.200323 3.357538 4.126200 36 H 2.453792 7.148859 10.638360 6.086178 6.859384 37 H 4.418926 8.628415 11.412561 6.622078 7.290711 38 H 6.772907 10.727118 12.768304 8.038038 8.804859 39 H 7.120561 9.733230 9.916303 5.859271 7.478719 40 H 4.917203 7.348781 8.096201 3.682611 5.626380 41 H 6.584174 4.512206 2.586957 2.259942 3.711544 42 H 8.830671 4.506544 2.587024 5.986981 6.021173 43 H 7.284432 2.556015 4.507961 5.759128 5.368626 44 H 4.099366 2.295435 6.129117 3.358713 2.079731 45 H 3.528871 3.834574 6.740003 2.710514 2.046093 46 H 4.207832 4.674348 5.550705 2.576373 5.129764 47 H 3.481447 4.403178 6.597180 3.915379 5.940056 48 H 4.618363 3.532686 4.883501 3.300181 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464725 6.428685 0.000000 9 N 9.207802 11.315663 7.629617 0.000000 10 C 1.319421 1.359553 5.750863 10.006860 0.000000 11 C 2.202126 1.319630 5.653491 11.360861 2.087867 12 C 2.432790 3.601824 3.346469 10.005937 3.472366 13 C 3.282606 4.360227 2.972078 10.022138 4.254809 14 C 4.611715 5.855509 2.478427 10.051281 5.708333 15 C 5.705192 6.848983 3.166089 10.353186 6.717505 16 C 4.736532 6.420755 1.301190 8.886270 5.995703 17 C 6.081363 8.065465 2.308009 7.753436 7.398731 18 C 5.284365 7.388160 1.381191 6.860739 6.590717 19 C 8.279939 10.440672 6.489054 1.157718 9.161391 20 C 5.670766 7.897858 2.466489 5.386493 6.901284 21 C 6.584496 8.831953 3.731378 4.830817 7.779368 22 C 7.306506 9.560853 4.876783 3.507953 8.398364 23 C 7.221361 9.439954 5.083079 2.596146 8.218938 24 C 6.397079 8.570055 4.250933 3.509539 7.389343 25 C 5.566225 7.756584 2.869542 4.833136 6.686064 26 C 3.978687 4.260550 4.437491 11.381279 4.575079 27 C 4.322957 4.305405 5.222552 11.599606 4.647588 28 C 5.389965 4.840273 6.571126 12.929736 5.466855 29 C 6.083118 5.309309 7.227449 13.990072 6.150522 30 C 5.843924 5.269007 6.685742 13.817512 6.095146 31 C 4.859049 4.763395 5.349152 12.575043 5.355970 32 H 2.099207 2.151593 6.380493 9.735702 1.080589 33 H 3.230348 2.149850 6.130051 12.292444 3.149119 34 H 3.184537 4.939158 1.996289 8.188137 4.300789 35 H 5.108039 6.107519 3.321353 10.945046 6.144381 36 H 6.957247 8.965079 3.350487 7.704956 8.263766 37 H 6.952140 9.151475 4.067919 5.637019 8.172956 38 H 8.139195 10.377371 5.836366 3.485726 9.203271 39 H 6.652247 8.716524 4.893914 3.488759 7.522199 40 H 5.146885 7.227944 2.520390 5.649502 6.236780 41 H 4.117552 4.374754 4.992365 10.825837 4.447752 42 H 7.020235 6.016809 8.302770 15.001209 6.959638 43 H 6.640598 5.952160 7.431857 14.707598 6.870596 44 H 3.261988 3.974661 4.036351 10.907616 4.128459 45 H 2.514253 4.194641 2.729288 9.137451 3.750335 46 H 5.575808 6.859397 2.970274 9.616375 6.573421 47 H 6.619096 7.851085 3.465958 10.531801 7.694371 48 H 6.029977 6.829785 4.171005 11.311875 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336130 1.550191 0.000000 14 C 4.756165 2.548381 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956438 2.519246 1.506546 2.483372 17 C 7.214457 4.761972 4.812054 3.914128 4.678570 18 C 6.674037 4.354087 4.270816 3.670322 4.345707 19 C 10.400526 8.933184 8.942123 8.924769 9.257268 20 C 7.397388 5.332082 5.290033 4.937467 5.477208 21 C 8.384922 6.363237 6.525756 6.143770 6.767196 22 C 9.270146 7.443633 7.596303 7.343458 7.881415 23 C 9.271444 7.635738 7.632747 7.538685 7.920471 24 C 8.389209 6.804449 6.612800 6.601528 6.860764 25 C 7.406402 5.607246 5.355519 5.238501 5.550037 26 C 3.204738 2.505951 1.524018 2.531182 3.008095 27 C 3.581217 3.566358 2.536460 3.624466 3.678045 28 C 4.212664 4.696451 3.806788 4.770069 4.688067 29 C 4.522281 5.052051 4.347541 5.121791 5.142010 30 C 4.224751 4.366845 3.843046 4.414748 4.684290 31 C 3.570037 3.090480 2.553974 3.112023 3.646448 32 H 3.131142 4.457894 5.180792 6.613881 7.562435 33 H 1.081539 2.859106 3.531497 4.813191 5.838042 34 H 4.318457 2.635008 1.931291 2.521938 3.087152 35 H 4.885359 2.765292 2.165577 1.093144 2.160361 36 H 8.138187 5.719086 5.870128 4.950113 5.679527 37 H 8.620133 6.508251 6.806804 6.303675 7.044453 38 H 10.108605 8.302758 8.556052 8.275100 8.863062 39 H 8.644039 7.270322 6.963196 7.082451 7.203599 40 H 6.853532 5.127558 4.644050 4.613837 4.771935 41 H 3.884469 3.816380 2.738217 3.875896 3.821542 42 H 5.345789 6.096885 5.430436 6.173878 6.111711 43 H 4.883267 5.043547 4.687996 5.084986 5.401492 44 H 2.742174 1.091383 2.188267 2.814223 4.237462 45 H 3.313246 1.091540 2.178846 2.763499 4.186622 46 H 5.991920 4.195688 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240167 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938569 3.764853 2.455697 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861144 6.236681 5.761376 10.327938 6.781752 27 C 4.888406 7.255703 6.591165 10.609840 7.425907 28 C 6.138534 8.540378 7.941088 11.958270 8.807423 29 C 6.574913 8.973687 8.563276 12.979138 9.578882 30 C 5.853505 8.176272 7.947071 12.757368 9.094505 31 C 4.505099 6.810730 6.585068 11.495757 7.753090 32 H 6.788916 8.019761 7.120555 8.983512 7.223195 33 H 5.690459 7.598444 7.197691 11.301059 8.072321 34 H 2.504683 4.260985 3.244877 7.134565 3.842411 35 H 2.120529 4.257471 4.328009 9.804906 5.703337 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736319 2.724473 4.588993 2.160331 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405573 40 H 3.774800 4.025592 2.684693 4.598869 2.150006 41 H 4.927423 7.185819 6.345012 9.879735 6.994637 42 H 7.640291 10.040518 9.641592 14.004925 10.652594 43 H 6.486261 8.714650 8.629119 13.629443 9.850483 44 H 3.346437 5.072532 4.942841 9.818261 6.063563 45 H 2.568045 3.920097 3.501862 8.053057 4.426053 46 H 2.756480 4.792959 4.176452 8.557144 5.071381 47 H 2.695911 4.495574 4.397020 9.427586 5.582281 48 H 3.437557 5.712125 5.400462 10.232173 6.522795 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090376 9.055535 7.963845 6.748002 27 C 8.745401 9.665198 9.434401 8.229449 7.135681 28 C 10.127240 11.051316 10.803435 9.580463 8.506775 29 C 10.857426 11.880529 11.761690 10.597294 9.443600 30 C 10.304821 11.424993 11.467217 10.398939 9.160061 31 C 8.941149 10.082205 10.179493 9.159750 7.891884 32 H 8.018132 8.471296 8.183296 7.399756 6.885520 33 H 9.083754 10.056193 10.119611 9.224217 8.159528 34 H 5.164902 6.049799 5.881162 4.765446 3.585591 35 H 6.797233 8.069105 8.395336 7.546510 6.170296 36 H 2.925418 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335568 9.140751 8.776177 7.516141 6.523526 42 H 11.936921 12.950533 12.805821 11.622192 10.488551 43 H 11.010289 12.182486 12.310681 11.291795 10.020978 44 H 7.008325 8.169270 8.490667 7.734540 6.499940 45 H 5.359757 6.452237 6.740491 6.028861 4.845842 46 H 6.428531 7.414035 7.283358 6.127344 4.895862 47 H 6.782569 7.935637 8.076628 7.110012 5.797883 48 H 7.827476 8.928372 8.918378 7.807339 6.525318 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476040 6.264513 7.038956 7.092959 33 H 3.034789 3.512281 3.880234 3.869214 3.431271 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741190 4.020842 4.968496 5.019569 4.063752 36 H 7.287575 8.329530 9.607629 10.007325 9.163338 37 H 8.326104 9.169409 10.532890 11.146672 10.470425 38 H 10.063557 10.683270 12.069439 12.867071 12.364921 39 H 8.202700 8.286514 9.589981 10.701478 10.643134 40 H 5.939801 6.211912 7.563702 8.552717 8.362274 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983141 4.909241 4.960306 4.027794 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349252 3.698026 4.806167 5.522575 5.295065 47 H 4.008993 4.733381 5.660670 5.994465 5.439585 48 H 2.668674 3.179041 3.942078 4.286197 3.917010 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978149 4.163942 0.000000 34 H 4.435483 4.928650 4.897662 0.000000 35 H 2.794233 7.125440 4.732067 3.525412 0.000000 36 H 7.802118 8.839817 8.525029 5.301008 5.200430 37 H 9.088649 8.481701 9.249771 5.693078 6.803286 38 H 11.008786 9.237527 10.896753 7.073188 8.938344 39 H 9.476067 7.437616 9.508753 5.044928 8.090182 40 H 7.150039 6.496131 7.571666 2.796127 5.628842 41 H 3.371672 5.128922 4.093396 3.183355 4.515380 42 H 3.388311 7.799575 4.631028 6.936516 6.026699 43 H 2.134222 7.888150 3.953946 6.557564 4.531530 44 H 2.794355 5.163904 2.704169 3.625319 2.586077 45 H 4.097226 4.597395 3.802841 2.518764 3.093428 46 H 4.291472 7.307734 6.166825 2.638692 3.062679 47 H 4.444627 8.538645 6.761851 3.911802 2.516202 48 H 3.115909 7.775868 5.644764 3.736515 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750647 4.297056 4.959206 2.480372 0.000000 41 H 8.262568 8.872405 10.181838 7.468413 5.552267 42 H 11.069558 12.229783 13.941317 11.687613 9.578418 43 H 9.649583 11.089921 13.089014 11.590453 9.267724 44 H 5.959284 7.005675 8.971316 8.264009 6.072768 45 H 4.826611 5.466965 7.273219 6.602184 4.538049 46 H 5.805941 6.864292 8.441827 6.355360 4.009997 47 H 5.389060 6.971809 8.869945 7.526379 5.130843 48 H 6.710910 8.106938 9.920512 8.073284 5.681881 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957381 4.500022 0.000000 45 H 4.551777 7.167041 6.063528 1.778651 0.000000 46 H 3.526542 6.486305 6.131795 4.755637 4.373535 47 H 4.898584 6.915771 6.024334 4.920833 4.846717 48 H 3.518223 5.189467 4.628748 4.444702 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458808610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= -0.000033 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000042 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2930 2770. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000072 -0.000003845 -0.000001774 2 9 -0.000001062 -0.000001573 -0.000000367 3 9 0.000001559 0.000003770 0.000001300 4 8 0.000000596 0.000001112 0.000000230 5 7 -0.000002370 0.000000821 0.000001398 6 7 -0.000002686 0.000001831 0.000001455 7 7 -0.000003457 0.000002767 0.000002510 8 7 0.000000742 -0.000001010 -0.000000667 9 7 0.000001204 0.000001314 0.000000226 10 6 -0.000003144 0.000002647 0.000002333 11 6 -0.000003100 0.000001495 0.000001590 12 6 -0.000001635 -0.000000111 0.000000477 13 6 0.000000055 -0.000000154 -0.000000008 14 6 0.000000643 -0.000001290 -0.000000864 15 6 0.000002319 -0.000000969 -0.000001268 16 6 0.000000567 -0.000001902 -0.000001034 17 6 0.000000044 -0.000003409 -0.000001573 18 6 0.000000449 -0.000001921 -0.000001137 19 6 0.000001307 0.000000527 0.000000269 20 6 0.000000515 -0.000001274 -0.000000706 21 6 -0.000000118 -0.000001929 -0.000000932 22 6 -0.000000201 -0.000001197 -0.000000527 23 6 0.000000834 0.000000108 -0.000000398 24 6 0.000001605 0.000000790 -0.000000426 25 6 0.000001293 0.000000140 -0.000000429 26 6 0.000000126 0.000000628 0.000000291 27 6 0.000000805 0.000001959 0.000000631 28 6 0.000001005 0.000002455 0.000000763 29 6 0.000000356 0.000001645 0.000000718 30 6 -0.000000271 0.000000312 0.000000202 31 6 -0.000000383 -0.000000169 -0.000000010 32 1 -0.000003476 0.000003586 0.000002811 33 1 -0.000003129 0.000001135 0.000001469 34 1 0.000000623 0.000000699 0.000000222 35 1 0.000000280 -0.000002060 -0.000001057 36 1 -0.000000170 -0.000004223 -0.000001930 37 1 -0.000000630 -0.000003056 -0.000001210 38 1 -0.000000356 -0.000001878 -0.000000689 39 1 0.000002143 0.000001821 0.000000188 40 1 0.000001822 0.000000647 -0.000000255 41 1 0.000001238 0.000002589 0.000000847 42 1 0.000000518 0.000002098 0.000000814 43 1 -0.000000695 -0.000000381 0.000000052 44 1 -0.000002249 -0.000001090 0.000000205 45 1 -0.000001921 -0.000000752 0.000000234 46 1 0.000002924 -0.000000191 -0.000000978 47 1 0.000002965 -0.000001898 -0.000001856 48 1 0.000002585 -0.000000616 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000095 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= 2.41D-11 DEPred=-3.89D-11 R=-6.19D-01 Trust test=-6.19D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.81350758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35909 0.64091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 -0.00000 0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 0.00000 2.06242 R20 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 0.00000 2.71824 R33 2.64711 0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R45 2.62013 0.00000 -0.00000 0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 -0.00000 2.04526 R47 2.61841 0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 -0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78689 0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 0.00000 2.12396 A11 2.15205 0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 -0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 0.00000 -0.00000 1.93137 A23 1.86625 0.00000 -0.00000 0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 0.00000 -0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 -0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 -0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 -0.00000 0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 0.00000 1.92605 A43 2.11043 0.00000 -0.00000 0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 -0.00000 0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 -0.00000 0.00000 2.20438 A48 2.11105 -0.00000 -0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 0.00000 2.09066 A50 2.08147 0.00000 -0.00000 0.00000 -0.00000 2.08147 A51 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A52 2.09766 0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 -0.00000 -0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 0.00000 -0.00000 -0.00000 2.08685 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0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 -0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.509166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962877 7.941663 6.658590 2 9 0 -2.021697 10.798227 2.891786 3 9 0 2.340152 9.548758 -0.065744 4 8 0 1.107775 8.410803 4.429553 5 7 0 1.137130 11.162245 5.060789 6 7 0 2.176251 10.890404 5.875298 7 7 0 2.718772 12.534259 4.423069 8 7 0 -0.480997 7.355515 6.489420 9 7 0 3.709337 4.232354 12.048020 10 6 0 3.097586 11.737396 5.457425 11 6 0 1.479999 12.138100 4.199634 12 6 0 -0.086314 10.389861 5.134537 13 6 0 -0.045584 9.171306 4.177166 14 6 0 -1.328658 8.303234 4.362002 15 6 0 -1.298333 7.074214 3.443593 16 6 0 -1.460458 7.856825 5.794842 17 6 0 -2.194796 7.253651 8.031958 18 6 0 -0.875204 7.013570 7.768234 19 6 0 2.936700 4.705290 11.327134 20 6 0 0.108123 6.427775 8.697542 21 6 0 -0.141871 6.379965 10.075012 22 6 0 0.780138 5.813314 10.940731 23 6 0 1.975535 5.291989 10.432136 24 6 0 2.241581 5.342733 9.059773 25 6 0 1.310163 5.908457 8.201742 26 6 0 0.055291 9.666600 2.739411 27 6 0 1.169643 9.361769 1.958928 28 6 0 1.256981 9.855265 0.666160 29 6 0 0.273912 10.652391 0.102190 30 6 0 -0.842611 10.962907 0.872030 31 6 0 -0.929584 10.468183 2.162361 32 1 0 4.074036 11.786668 5.917633 33 1 0 0.802453 12.521179 3.448696 34 1 0 0.991274 7.991004 5.300418 35 1 0 -2.195763 8.921226 4.114657 36 1 0 -2.751491 7.047829 8.933995 37 1 0 -1.055135 6.803910 10.478661 38 1 0 0.585970 5.779339 12.006703 39 1 0 3.170548 4.938166 8.674152 40 1 0 1.505559 5.945740 7.136344 41 1 0 1.963368 8.748344 2.365247 42 1 0 0.385676 11.017539 -0.911555 43 1 0 -1.644743 11.582294 0.488381 44 1 0 -0.932466 11.037361 4.898130 45 1 0 -0.174720 10.048369 6.167507 46 1 0 -0.408004 6.477758 3.652720 47 1 0 -2.184033 6.456669 3.607620 48 1 0 -1.277975 7.380595 2.395327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820227 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664645 4.225886 4.798061 0.000000 5 N 5.452997 3.849061 5.507444 2.823075 0.000000 6 N 5.976559 5.150981 6.092853 3.062717 1.347996 7 N 7.640068 5.275480 5.404259 4.426990 2.188767 8 N 2.555761 5.212388 7.465881 2.807291 4.376130 9 N 9.344697 12.640888 13.299702 9.070204 10.171580 10 C 7.251180 5.802724 5.989093 4.010248 2.081228 11 C 6.587541 3.970844 5.063399 3.752887 1.345897 12 C 4.073209 2.990385 5.799837 2.416510 1.448734 13 C 4.022448 2.864279 4.882263 1.404387 2.478596 14 C 2.841781 2.977722 5.883573 2.439742 3.839578 15 C 3.722819 3.833538 5.628266 2.923686 5.025813 16 C 1.735085 4.170680 7.187054 2.960866 4.267564 17 C 1.717396 6.246227 9.560651 5.022280 5.933522 18 C 2.539891 6.278361 8.839508 4.126894 5.347079 19 C 8.189898 11.526695 12.394060 8.040673 9.175937 20 C 3.985000 7.572568 9.566487 4.811178 6.058056 21 C 4.697757 8.640227 10.910391 6.128387 7.046168 22 C 6.072624 9.873456 11.727304 7.017815 7.956898 23 C 6.756355 10.156446 11.333954 6.819898 8.000888 24 C 6.293370 9.272649 10.048653 5.668995 7.146916 25 C 4.977360 7.950269 9.091974 4.531237 6.123547 26 C 5.238770 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648046 3.586685 28 C 7.574846 4.073366 1.342718 4.033839 4.586428 29 C 7.798155 3.615651 2.348522 4.944301 5.058932 30 C 6.863506 2.344520 3.606829 4.793037 4.637327 31 C 5.543795 1.354142 4.062138 3.677473 3.626832 32 H 8.053026 6.876825 6.619320 4.733872 3.122419 33 H 6.741892 3.354778 4.852947 4.236803 2.134843 34 H 4.181194 4.770744 5.748196 0.973760 3.183625 35 H 2.831890 2.246964 6.200329 3.357537 4.126198 36 H 2.453792 7.148873 10.638364 6.086184 6.859411 37 H 4.418926 8.628412 11.412565 6.622084 7.290710 38 H 6.772907 10.727109 12.768306 8.038039 8.804838 39 H 7.120561 9.733216 9.916295 5.859255 7.478660 40 H 4.917203 7.348771 8.096194 3.682592 5.626331 41 H 6.584179 4.512206 2.586957 2.259940 3.711540 42 H 8.830680 4.506544 2.587024 5.986980 6.021172 43 H 7.284446 2.556015 4.507961 5.759128 5.368629 44 H 4.099407 2.295437 6.129112 3.358713 2.079731 45 H 3.528908 3.834574 6.740001 2.710517 2.046093 46 H 4.207808 4.674343 5.550710 2.576377 5.129768 47 H 3.481411 4.403169 6.597186 3.915382 5.940057 48 H 4.618344 3.532676 4.883507 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464701 6.428664 0.000000 9 N 9.207740 11.315596 7.629618 0.000000 10 C 1.319421 1.359553 5.750839 10.006789 0.000000 11 C 2.202126 1.319630 5.653472 11.360806 2.087867 12 C 2.432790 3.601824 3.346451 10.005903 3.472366 13 C 3.282605 4.360227 2.972070 10.022127 4.254809 14 C 4.611713 5.855510 2.478429 10.051285 5.708332 15 C 5.705192 6.848985 3.166106 10.353216 6.717506 16 C 4.736531 6.420756 1.301190 8.886271 5.995702 17 C 6.081382 8.065485 2.308009 7.753436 7.398750 18 C 5.284356 7.388152 1.381191 6.860739 6.590708 19 C 8.279882 10.440611 6.489055 1.157718 9.161325 20 C 5.670738 7.897832 2.466489 5.386494 6.901255 21 C 6.584478 8.831935 3.731377 4.830817 7.779348 22 C 7.306475 9.560821 4.876783 3.507953 8.398330 23 C 7.221310 9.439902 5.083079 2.596146 8.218882 24 C 6.397015 8.569993 4.250934 3.509539 7.389274 25 C 5.566170 7.756533 2.869543 4.833137 6.686007 26 C 3.978687 4.260552 4.437487 11.381269 4.575080 27 C 4.322954 4.305402 5.222549 11.599599 4.647585 28 C 5.389962 4.840270 6.571124 12.929730 5.466852 29 C 6.083117 5.309309 7.227446 13.990063 6.150521 30 C 5.843925 5.269011 6.685739 13.817500 6.095148 31 C 4.859051 4.763399 5.349147 12.575031 5.355973 32 H 2.099207 2.151593 6.380468 9.735620 1.080589 33 H 3.230348 2.149850 6.130036 12.292395 3.149119 34 H 3.184521 4.939145 1.996286 8.188129 4.300773 35 H 5.108035 6.107519 3.321351 10.945043 6.144379 36 H 6.957273 8.965107 3.350487 7.704956 8.263793 37 H 6.952139 9.151473 4.067917 5.637019 8.172954 38 H 8.139171 10.377345 5.836365 3.485726 9.203243 39 H 6.652169 8.716446 4.893916 3.488760 7.522113 40 H 5.146821 7.227885 2.520394 5.649503 6.236713 41 H 4.117547 4.374748 4.992364 10.825833 4.447746 42 H 7.020234 6.016809 8.302769 15.001201 6.959638 43 H 6.640601 5.952165 7.431853 14.707585 6.870600 44 H 3.261988 3.974660 4.036337 10.907583 4.128459 45 H 2.514254 4.194641 2.729266 9.137415 3.750336 46 H 5.575811 6.859401 2.970295 9.616413 6.573425 47 H 6.619097 7.851086 3.465982 10.531844 7.694372 48 H 6.029977 6.829786 4.171019 11.311904 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550191 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550550 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483372 17 C 7.214476 4.761991 4.812062 3.914128 4.678561 18 C 6.674031 4.354084 4.270816 3.670323 4.345715 19 C 10.400476 8.933153 8.942112 8.924772 9.257296 20 C 7.397367 5.332067 5.290028 4.937468 5.477224 21 C 8.384906 6.363226 6.525753 6.143770 6.767208 22 C 9.270119 7.443615 7.596297 7.343459 7.881433 23 C 9.271401 7.635711 7.632737 7.538688 7.920497 24 C 8.389158 6.804416 6.612787 6.601532 6.860794 25 C 7.406360 5.607217 5.355507 5.238505 5.550065 26 C 3.204740 2.505950 1.524018 2.531182 3.008095 27 C 3.581215 3.566355 2.536460 3.624468 3.678048 28 C 4.212661 4.696448 3.806788 4.770071 4.688070 29 C 4.522281 5.052049 4.347541 5.121793 5.142010 30 C 4.224754 4.366844 3.843046 4.414748 4.684287 31 C 3.570042 3.090480 2.553974 3.112023 3.646444 32 H 3.131142 4.457894 5.180792 6.613879 7.562436 33 H 1.081539 2.859106 3.531499 4.813193 5.838044 34 H 4.318447 2.635000 1.931290 2.521943 3.087167 35 H 4.885359 2.765288 2.165576 1.093144 2.160361 36 H 8.138215 5.719111 5.870138 4.950113 5.679514 37 H 8.620131 6.508250 6.806805 6.303674 7.044458 38 H 10.108583 8.302743 8.556048 8.275101 8.863078 39 H 8.643976 7.270282 6.963180 7.082456 7.203635 40 H 6.853484 5.127524 4.644035 4.613842 4.771968 41 H 3.884464 3.816377 2.738217 3.875898 3.821548 42 H 5.345789 6.096883 5.430436 6.173880 6.111711 43 H 4.883271 5.043547 4.687996 5.084987 5.401487 44 H 2.742173 1.091383 2.188266 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991924 4.195690 2.767959 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240165 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758072 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327928 6.781748 27 C 4.888407 7.255708 6.591166 10.609834 7.425905 28 C 6.138535 8.540383 7.941089 11.958264 8.807421 29 C 6.574915 8.973693 8.563277 12.979130 9.578880 30 C 5.853508 8.176280 7.947072 12.757357 9.094501 31 C 4.505101 6.810738 6.585068 11.495746 7.753085 32 H 6.788915 8.019779 7.120545 8.983437 7.223163 33 H 5.690463 7.598464 7.197687 11.301015 8.072302 34 H 2.504686 4.260991 3.244878 7.134558 3.842408 35 H 2.120529 4.257470 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209214 6.600767 2.935604 37 H 4.817788 2.736320 2.724472 4.588994 2.160331 38 H 6.862290 5.069995 4.650051 2.672326 3.405782 39 H 6.185081 5.878843 4.636388 2.673430 3.405573 40 H 3.774803 4.025591 2.684693 4.598870 2.150006 41 H 4.927424 7.185822 6.345013 9.879731 6.994636 42 H 7.640293 10.040523 9.641593 14.004918 10.652592 43 H 6.486263 8.714658 8.629119 13.629431 9.850479 44 H 3.346442 5.072555 4.942840 9.818231 6.063550 45 H 2.568047 3.920119 3.501858 8.053024 4.426034 46 H 2.756479 4.792949 4.176461 8.557180 5.071402 47 H 2.695912 4.495561 4.397031 9.427627 5.582305 48 H 3.437557 5.712117 5.400468 10.232200 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040640 9.090371 9.055527 7.963835 6.747993 27 C 8.745401 9.665196 9.434395 8.229441 7.135673 28 C 10.127240 11.051314 10.803430 9.580455 8.506769 29 C 10.857425 11.880525 11.761684 10.597286 9.443594 30 C 10.304818 11.424987 11.467208 10.398929 9.160053 31 C 8.941145 10.082199 10.179483 9.159739 7.891875 32 H 8.018111 8.471258 8.183232 7.399677 6.885457 33 H 9.083740 10.056169 10.119573 9.224173 8.159493 34 H 5.164903 6.049797 5.881155 4.765434 3.585579 35 H 6.797228 8.069100 8.395334 7.546510 6.170296 36 H 2.925419 4.245399 5.260435 5.277684 4.281518 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140752 8.776174 7.516134 6.523520 42 H 11.936920 12.950530 12.805815 11.622185 10.488545 43 H 11.010284 12.182479 12.310671 11.291785 10.020970 44 H 7.008315 8.169253 8.490641 7.734509 6.499915 45 H 5.359745 6.452217 6.740461 6.028825 4.845809 46 H 6.428548 7.414059 7.283391 6.127382 4.895897 47 H 6.782586 7.935662 8.076664 7.110056 5.797922 48 H 7.827487 8.928388 8.918402 7.807368 6.525343 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544916 5.476036 6.264510 7.038956 7.092961 33 H 3.034792 3.512280 3.880232 3.869215 3.431276 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020846 4.968501 5.019573 4.063756 36 H 7.287583 8.329536 9.607635 10.007333 9.163347 37 H 8.326105 9.169412 10.532892 11.146673 10.470424 38 H 10.063554 10.683269 12.069438 12.867068 12.364916 39 H 8.202687 8.286502 9.589971 10.701467 10.643122 40 H 5.939789 6.211902 7.563694 8.552709 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909236 4.960301 4.027791 45 H 3.456949 4.471114 5.687871 6.111807 5.415213 46 H 3.349252 3.698029 4.806170 5.522575 5.295062 47 H 4.008992 4.733385 5.660673 5.994465 5.439581 48 H 2.668672 3.179045 3.942082 4.286196 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978154 4.163942 0.000000 34 H 4.435483 4.928634 4.897654 0.000000 35 H 2.794235 7.125437 4.732068 3.525415 0.000000 36 H 7.802128 8.839844 8.525057 5.301015 5.200430 37 H 9.088647 8.481700 9.249768 5.693083 6.803279 38 H 11.008780 9.237498 10.896732 7.073188 8.938337 39 H 9.476054 7.437517 9.508699 5.044913 8.090183 40 H 7.150030 6.496057 7.571625 2.796108 5.628845 41 H 3.371672 5.128915 4.093393 3.183356 4.515384 42 H 3.388312 7.799575 4.631028 6.936517 6.026704 43 H 2.134223 7.888154 3.953952 6.557564 4.531533 44 H 2.794353 5.163904 2.704167 3.625314 2.586074 45 H 4.097226 4.597396 3.802840 2.518757 3.093422 46 H 4.291470 7.307738 6.166829 2.638712 3.062680 47 H 4.444622 8.538646 6.761852 3.911819 2.516201 48 H 3.115902 7.775868 5.644765 3.736528 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307187 0.000000 38 H 4.710546 2.465336 0.000000 39 H 6.291959 4.959199 4.300407 0.000000 40 H 4.750645 4.297056 4.959206 2.480372 0.000000 41 H 8.262572 8.872410 10.181840 7.468402 5.552256 42 H 11.069565 12.229784 13.941314 11.687603 9.578411 43 H 9.649594 11.089919 13.089007 11.590441 9.267716 44 H 5.959314 7.005675 8.971301 8.263973 6.072740 45 H 4.826639 5.466964 7.273202 6.602141 4.538012 46 H 5.805927 6.864301 8.441848 6.355404 4.010038 47 H 5.389041 6.971815 8.869966 7.526430 5.130891 48 H 6.710899 8.106942 9.920527 8.073318 5.681911 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957376 4.500020 0.000000 45 H 4.551776 7.167039 6.063528 1.778651 0.000000 46 H 3.526550 6.486305 6.131791 4.755638 4.373539 47 H 4.898591 6.915770 6.024328 4.920831 4.846718 48 H 3.518230 5.189466 4.628740 4.444697 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9462504797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000041 -0.000012 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2611 500. 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 2914 913. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000061 -0.000003681 -0.000001702 2 9 -0.000001111 -0.000001563 -0.000000330 3 9 0.000001495 0.000003799 0.000001349 4 8 0.000000549 0.000001192 0.000000351 5 7 -0.000002460 0.000000802 0.000001190 6 7 -0.000002599 0.000001801 0.000001691 7 7 -0.000003806 0.000002789 0.000002498 8 7 0.000000771 -0.000001331 -0.000000797 9 7 0.000001264 0.000001206 0.000000265 10 6 -0.000003042 0.000002615 0.000002300 11 6 -0.000002920 0.000001635 0.000001434 12 6 -0.000001679 -0.000000054 0.000000498 13 6 0.000000240 -0.000000278 0.000000112 14 6 0.000000673 -0.000001259 -0.000000844 15 6 0.000002344 -0.000001002 -0.000001298 16 6 0.000000347 -0.000001832 -0.000001058 17 6 0.000000023 -0.000003343 -0.000001506 18 6 0.000000396 -0.000001871 -0.000001115 19 6 0.000000890 0.000000830 -0.000000084 20 6 0.000000490 -0.000001245 -0.000000761 21 6 -0.000000072 -0.000001898 -0.000000729 22 6 -0.000000016 -0.000001262 -0.000000586 23 6 0.000001004 -0.000000010 -0.000000237 24 6 0.000001504 0.000000764 -0.000000259 25 6 0.000001477 -0.000000000 -0.000000455 26 6 0.000000145 0.000000718 0.000000231 27 6 0.000000744 0.000001977 0.000000698 28 6 0.000001150 0.000002400 0.000000636 29 6 0.000000284 0.000001678 0.000000742 30 6 -0.000000306 0.000000302 0.000000213 31 6 -0.000000259 -0.000000252 -0.000000095 32 1 -0.000003479 0.000003582 0.000002848 33 1 -0.000003050 0.000001059 0.000001540 34 1 0.000000591 0.000000709 0.000000093 35 1 0.000000256 -0.000002144 -0.000001097 36 1 -0.000000168 -0.000004216 -0.000001892 37 1 -0.000000635 -0.000002994 -0.000001208 38 1 -0.000000373 -0.000001838 -0.000000741 39 1 0.000002097 0.000001799 0.000000161 40 1 0.000001804 0.000000633 -0.000000265 41 1 0.000001218 0.000002618 0.000000853 42 1 0.000000531 0.000002087 0.000000794 43 1 -0.000000716 -0.000000395 0.000000053 44 1 -0.000002227 -0.000001123 0.000000251 45 1 -0.000001945 -0.000000728 0.000000223 46 1 0.000002933 -0.000000162 -0.000000984 47 1 0.000003002 -0.000001887 -0.000001844 48 1 0.000002581 -0.000000630 -0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004216 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000053 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= -5.05D-11 DEPred=-4.51D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.47888208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73441 0.26559 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 -0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 -0.00000 0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 -0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.322862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.941678 6.658596 2 9 0 -2.021698 10.798223 2.891782 3 9 0 2.340155 9.548755 -0.065742 4 8 0 1.107778 8.410809 4.429557 5 7 0 1.137126 11.162253 5.060786 6 7 0 2.176247 10.890417 5.875296 7 7 0 2.718764 12.534270 4.423064 8 7 0 -0.480996 7.355514 6.489421 9 7 0 3.709331 4.232332 12.048014 10 6 0 3.097580 11.737411 5.457422 11 6 0 1.479993 12.138106 4.199629 12 6 0 -0.086316 10.389866 5.134536 13 6 0 -0.045582 9.171309 4.177167 14 6 0 -1.328655 8.303235 4.362004 15 6 0 -1.298326 7.074213 3.443598 16 6 0 -1.460456 7.856829 5.794845 17 6 0 -2.194792 7.253664 8.031964 18 6 0 -0.875202 7.013574 7.768237 19 6 0 2.936696 4.705272 11.327130 20 6 0 0.108123 6.427774 8.697544 21 6 0 -0.141870 6.379963 10.075014 22 6 0 0.780137 5.813307 10.940731 23 6 0 1.975532 5.291977 10.432134 24 6 0 2.241578 5.342722 9.059771 25 6 0 1.310160 5.908451 8.201742 26 6 0 0.055293 9.666600 2.739411 27 6 0 1.169645 9.361769 1.958930 28 6 0 1.256983 9.855262 0.666160 29 6 0 0.273913 10.652384 0.102188 30 6 0 -0.842611 10.962900 0.872027 31 6 0 -0.929583 10.468179 2.162358 32 1 0 4.074029 11.786687 5.917631 33 1 0 0.802446 12.521181 3.448688 34 1 0 0.991276 7.991008 5.300421 35 1 0 -2.195761 8.921224 4.114656 36 1 0 -2.751486 7.047848 8.934003 37 1 0 -1.055131 6.803911 10.478664 38 1 0 0.585971 5.779330 12.006703 39 1 0 3.170543 4.938152 8.674149 40 1 0 1.505557 5.945736 7.136344 41 1 0 1.963371 8.748346 2.365251 42 1 0 0.385677 11.017530 -0.911558 43 1 0 -1.644744 11.582285 0.488376 44 1 0 -0.932469 11.037363 4.898128 45 1 0 -0.174722 10.048376 6.167506 46 1 0 -0.407996 6.477759 3.652726 47 1 0 -2.184024 6.456665 3.607625 48 1 0 -1.277969 7.380592 2.395331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820223 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798061 0.000000 5 N 5.452989 3.849060 5.507445 2.823076 0.000000 6 N 5.976551 5.150980 6.092854 3.062719 1.347996 7 N 7.640059 5.275477 5.404260 4.426991 2.188767 8 N 2.555761 5.212390 7.465881 2.807292 4.376138 9 N 9.344697 12.640894 13.299703 9.070206 10.171598 10 C 7.251172 5.802722 5.989094 4.010249 2.081227 11 C 6.587532 3.970842 5.063399 3.752887 1.345897 12 C 4.073200 2.990385 5.799838 2.416510 1.448734 13 C 4.022445 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883573 2.439742 3.839578 15 C 3.722825 3.833538 5.628265 2.923686 5.025813 16 C 1.735085 4.170679 7.187054 2.960866 4.267564 17 C 1.717396 6.246225 9.560650 5.022279 5.933518 18 C 2.539891 6.278362 8.839507 4.126894 5.347082 19 C 8.189898 11.526700 12.394060 8.040675 9.175954 20 C 3.985000 7.572571 9.566487 4.811179 6.058064 21 C 4.697757 8.640231 10.910391 6.128388 7.046177 22 C 6.072624 9.873461 11.727305 7.017816 7.956910 23 C 6.756355 10.156451 11.333954 6.819900 8.000903 24 C 6.293370 9.272652 10.048652 5.668997 7.146931 25 C 4.977360 7.950271 9.091974 4.531239 6.123559 26 C 5.238768 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648047 3.586685 28 C 7.574844 4.073366 1.342718 4.033840 4.586429 29 C 7.798153 3.615651 2.348522 4.944301 5.058932 30 C 6.863503 2.344520 3.606829 4.793037 4.637327 31 C 5.543792 1.354142 4.062138 3.677473 3.626831 32 H 8.053018 6.876824 6.619321 4.733874 3.122419 33 H 6.741882 3.354775 4.852947 4.236802 2.134843 34 H 4.181191 4.770744 5.748196 0.973760 3.183629 35 H 2.831890 2.246963 6.200328 3.357537 4.126198 36 H 2.453792 7.148870 10.638363 6.086182 6.859406 37 H 4.418926 8.628416 11.412565 6.622084 7.290716 38 H 6.772907 10.727115 12.768306 8.038040 8.804850 39 H 7.120561 9.733219 9.916294 5.859257 7.478677 40 H 4.917203 7.348772 8.096193 3.682595 5.626343 41 H 6.584178 4.512206 2.586957 2.259941 3.711541 42 H 8.830678 4.506544 2.587024 5.986981 6.021172 43 H 7.284443 2.556015 4.507961 5.759128 5.368628 44 H 4.099396 2.295437 6.129113 3.358713 2.079731 45 H 3.528899 3.834574 6.740001 2.710516 2.046093 46 H 4.207815 4.674342 5.550708 2.576377 5.129767 47 H 3.481421 4.403170 6.597185 3.915382 5.940056 48 H 4.618349 3.532676 4.883506 3.300183 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464710 6.428671 0.000000 9 N 9.207763 11.315621 7.629617 0.000000 10 C 1.319421 1.359553 5.750848 10.006816 0.000000 11 C 2.202126 1.319630 5.653479 11.360826 2.087867 12 C 2.432790 3.601824 3.346457 10.005915 3.472366 13 C 3.282606 4.360227 2.972073 10.022131 4.254809 14 C 4.611714 5.855509 2.478428 10.051284 5.708333 15 C 5.705193 6.848985 3.166102 10.353207 6.717506 16 C 4.736532 6.420757 1.301190 8.886271 5.995704 17 C 6.081379 8.065481 2.308009 7.753436 7.398747 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279903 10.440634 6.489054 1.157718 9.161350 20 C 5.670750 7.897843 2.466489 5.386494 6.901267 21 C 6.584489 8.831946 3.731378 4.830817 7.779360 22 C 7.306490 9.560837 4.876783 3.507953 8.398346 23 C 7.221329 9.439922 5.083079 2.596146 8.218903 24 C 6.397036 8.570013 4.250933 3.509539 7.389296 25 C 5.566187 7.756549 2.869542 4.833136 6.686025 26 C 3.978687 4.260551 4.437488 11.381272 4.575079 27 C 4.322955 4.305402 5.222550 11.599601 4.647586 28 C 5.389962 4.840270 6.571125 12.929731 5.466852 29 C 6.083117 5.309308 7.227447 13.990066 6.150521 30 C 5.843925 5.269009 6.685740 13.817504 6.095147 31 C 4.859050 4.763397 5.349149 12.575035 5.355972 32 H 2.099207 2.151593 6.380478 9.735651 1.080589 33 H 3.230348 2.149850 6.130041 12.292413 3.149119 34 H 3.184527 4.939150 1.996287 8.188131 4.300779 35 H 5.108036 6.107518 3.321352 10.945044 6.144379 36 H 6.957268 8.965101 3.350487 7.704956 8.263788 37 H 6.952146 9.151481 4.067918 5.637019 8.172962 38 H 8.139185 10.377360 5.836366 3.485726 9.203259 39 H 6.652192 8.716469 4.893915 3.488760 7.522139 40 H 5.146838 7.227900 2.520392 5.649503 6.236731 41 H 4.117548 4.374749 4.992364 10.825834 4.447747 42 H 7.020234 6.016808 8.302769 15.001203 6.959637 43 H 6.640600 5.952163 7.431854 14.707589 6.870598 44 H 3.261988 3.974660 4.036342 10.907595 4.128459 45 H 2.514254 4.194641 2.729274 9.137429 3.750336 46 H 5.575812 6.859400 2.970290 9.616402 6.573425 47 H 6.619098 7.851086 3.465975 10.531831 7.694372 48 H 6.029978 6.829786 4.171015 11.311896 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825260 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483372 17 C 7.214473 4.761987 4.812060 3.914128 4.678564 18 C 6.674035 4.354086 4.270816 3.670323 4.345712 19 C 10.400495 8.933165 8.942116 8.924771 9.257288 20 C 7.397375 5.332073 5.290030 4.937468 5.477219 21 C 8.384916 6.363233 6.525755 6.143771 6.767204 22 C 9.270132 7.443623 7.596300 7.343459 7.881427 23 C 9.271417 7.635721 7.632740 7.538687 7.920489 24 C 8.389174 6.804426 6.612790 6.601531 6.860786 25 C 7.406373 5.607225 5.355509 5.238504 5.550057 26 C 3.204739 2.505950 1.524018 2.531182 3.008094 27 C 3.581214 3.566356 2.536460 3.624468 3.678048 28 C 4.212661 4.696449 3.806788 4.770071 4.688069 29 C 4.522280 5.052049 4.347541 5.121793 5.142010 30 C 4.224752 4.366844 3.843046 4.414748 4.684286 31 C 3.570040 3.090481 2.553974 3.112023 3.646444 32 H 3.131142 4.457894 5.180793 6.613880 7.562437 33 H 1.081539 2.859106 3.531498 4.813191 5.838042 34 H 4.318450 2.635003 1.931290 2.521942 3.087164 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138209 5.719105 5.870136 4.950113 5.679518 37 H 8.620138 6.508255 6.806807 6.303675 7.044457 38 H 10.108596 8.302752 8.556051 8.275101 8.863073 39 H 8.643994 7.270293 6.963183 7.082454 7.203625 40 H 6.853496 5.127532 4.644037 4.613840 4.771959 41 H 3.884465 3.816378 2.738217 3.875898 3.821547 42 H 5.345788 6.096883 5.430436 6.173879 6.111710 43 H 4.883269 5.043547 4.687996 5.084986 5.401487 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991922 4.195690 2.767958 2.164035 1.091870 47 H 6.786329 4.711889 3.502371 2.170383 1.092123 48 H 5.787554 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236686 5.761376 10.327931 6.781749 27 C 4.888407 7.255707 6.591166 10.609835 7.425905 28 C 6.138535 8.540382 7.941089 11.958265 8.807421 29 C 6.574915 8.973692 8.563277 12.979133 9.578881 30 C 5.853507 8.176278 7.947072 12.757361 9.094502 31 C 4.505101 6.810737 6.585069 11.495749 7.753087 32 H 6.788916 8.019777 7.120550 8.983466 7.223176 33 H 5.690462 7.598459 7.197690 11.301031 8.072309 34 H 2.504685 4.260989 3.244878 7.134560 3.842409 35 H 2.120529 4.257471 4.328008 9.804904 5.703335 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736320 2.724472 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774802 4.025592 2.684693 4.598870 2.150006 41 H 4.927424 7.185822 6.345013 9.879732 6.994636 42 H 7.640293 10.040522 9.641593 14.004920 10.652593 43 H 6.486263 8.714657 8.629119 13.629435 9.850481 44 H 3.346441 5.072550 4.942842 9.818243 6.063556 45 H 2.568047 3.920115 3.501861 8.053036 4.426042 46 H 2.756479 4.792952 4.176459 8.557169 5.071396 47 H 2.695912 4.495564 4.397028 9.427614 5.582297 48 H 3.437557 5.712119 5.400466 10.232193 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040642 9.090374 9.055530 7.963837 6.747994 27 C 8.745402 9.665197 9.434397 8.229442 7.135674 28 C 10.127241 11.051316 10.803431 9.580456 8.506770 29 C 10.857427 11.880528 11.761686 10.597287 9.443595 30 C 10.304820 11.424991 11.467211 10.398931 9.160054 31 C 8.941148 10.082202 10.179487 9.159742 7.891877 32 H 8.018124 8.471277 8.183256 7.399703 6.885477 33 H 9.083749 10.056181 10.119587 9.224187 8.159503 34 H 5.164903 6.049798 5.881157 4.765436 3.585581 35 H 6.797230 8.069102 8.395334 7.546509 6.170296 36 H 2.925418 4.245399 5.260435 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140752 8.776174 7.516134 6.523520 42 H 11.936921 12.950532 12.805816 11.622186 10.488545 43 H 11.010287 12.182483 12.310674 11.291787 10.020971 44 H 7.008322 8.169261 8.490651 7.734519 6.499922 45 H 5.359753 6.452227 6.740472 6.028836 4.845819 46 H 6.428543 7.414052 7.283382 6.127371 4.895887 47 H 6.782580 7.935653 8.076653 7.110043 5.797911 48 H 7.827484 8.928383 8.918395 7.807360 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544915 5.476037 6.264511 7.038956 7.092960 33 H 3.034790 3.512279 3.880231 3.869214 3.431273 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063755 36 H 7.287581 8.329535 9.607634 10.007331 9.163345 37 H 8.326107 9.169413 10.532894 11.146675 10.470427 38 H 10.063556 10.683271 12.069440 12.867070 12.364920 39 H 8.202689 8.286503 9.589972 10.701468 10.643124 40 H 5.939790 6.211902 7.563693 8.552709 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349251 3.698028 4.806168 5.522573 5.295061 47 H 4.008992 4.733384 5.660672 5.994465 5.439581 48 H 2.668672 3.179044 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928640 4.897656 0.000000 35 H 2.794234 7.125438 4.732066 3.525414 0.000000 36 H 7.802126 8.839839 8.525051 5.301013 5.200430 37 H 9.088651 8.481708 9.249775 5.693083 6.803282 38 H 11.008784 9.237515 10.896744 7.073189 8.938340 39 H 9.476056 7.437547 9.508714 5.044916 8.090182 40 H 7.150030 6.496078 7.571635 2.796111 5.628843 41 H 3.371672 5.128917 4.093393 3.183356 4.515383 42 H 3.388312 7.799574 4.631027 6.936517 6.026703 43 H 2.134222 7.888153 3.953949 6.557564 4.531532 44 H 2.794354 5.163903 2.704167 3.625316 2.586074 45 H 4.097226 4.597396 3.802840 2.518759 3.093423 46 H 4.291469 7.307739 6.166827 2.638708 3.062679 47 H 4.444622 8.538647 6.761851 3.911815 2.516201 48 H 3.115902 7.775870 5.644763 3.736525 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872410 10.181841 7.468402 5.552256 42 H 11.069564 12.229786 13.941317 11.687604 9.578411 43 H 9.649592 11.089922 13.089012 11.590443 9.267716 44 H 5.959307 7.005680 8.971310 8.263983 6.072746 45 H 4.826633 5.466969 7.273212 6.602154 4.538021 46 H 5.805931 6.864298 8.441842 6.355392 4.010028 47 H 5.389045 6.971811 8.869958 7.526415 5.130878 48 H 6.710902 8.106941 9.920522 8.073309 5.681903 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526548 6.486303 6.131790 4.755637 4.373538 47 H 4.898590 6.915770 6.024328 4.920831 4.846718 48 H 3.518230 5.189466 4.628740 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460292764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000014 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000076 -0.000003775 -0.000001758 2 9 -0.000001078 -0.000001544 -0.000000349 3 9 0.000001541 0.000003777 0.000001291 4 8 0.000000553 0.000001118 0.000000333 5 7 -0.000002560 0.000001001 0.000001064 6 7 -0.000002439 0.000001650 0.000001767 7 7 -0.000003843 0.000002687 0.000002424 8 7 0.000000809 -0.000001099 -0.000000784 9 7 0.000001242 0.000001294 0.000000263 10 6 -0.000003058 0.000002687 0.000002293 11 6 -0.000002877 0.000001727 0.000001554 12 6 -0.000001817 -0.000000224 0.000000451 13 6 0.000000160 -0.000000136 0.000000047 14 6 0.000000710 -0.000001257 -0.000000817 15 6 0.000002379 -0.000000997 -0.000001274 16 6 0.000000334 -0.000001840 -0.000001107 17 6 0.000000011 -0.000003403 -0.000001595 18 6 0.000000359 -0.000001934 -0.000000977 19 6 0.000001002 0.000000716 -0.000000016 20 6 0.000000532 -0.000001267 -0.000000775 21 6 -0.000000067 -0.000001940 -0.000000801 22 6 0.000000019 -0.000001266 -0.000000597 23 6 0.000000924 0.000000052 -0.000000255 24 6 0.000001520 0.000000782 -0.000000241 25 6 0.000001405 0.000000036 -0.000000427 26 6 0.000000124 0.000000671 0.000000216 27 6 0.000000722 0.000001953 0.000000714 28 6 0.000001068 0.000002407 0.000000760 29 6 0.000000329 0.000001692 0.000000691 30 6 -0.000000303 0.000000321 0.000000254 31 6 -0.000000269 -0.000000266 -0.000000033 32 1 -0.000003475 0.000003564 0.000002827 33 1 -0.000003027 0.000001056 0.000001595 34 1 0.000000611 0.000000721 0.000000103 35 1 0.000000252 -0.000002130 -0.000001076 36 1 -0.000000167 -0.000004233 -0.000001913 37 1 -0.000000648 -0.000003009 -0.000001212 38 1 -0.000000356 -0.000001840 -0.000000750 39 1 0.000002101 0.000001815 0.000000177 40 1 0.000001798 0.000000633 -0.000000274 41 1 0.000001217 0.000002605 0.000000831 42 1 0.000000529 0.000002099 0.000000802 43 1 -0.000000704 -0.000000375 0.000000049 44 1 -0.000002205 -0.000001102 0.000000243 45 1 -0.000001898 -0.000000730 0.000000246 46 1 0.000002908 -0.000000164 -0.000000997 47 1 0.000002971 -0.000001906 -0.000001849 48 1 0.000002584 -0.000000629 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004233 RMS 0.000001584 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 0.000000066 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= 7.28D-12 DEPred=-5.32D-12 R=-1.37D+00 Trust test=-1.37D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-8.09648535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 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0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 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 0.000043 0.000004 NO Predicted change in Energy=-2.697149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962899 7.941602 6.658565 2 9 0 -2.021687 10.798249 2.891808 3 9 0 2.340133 9.548759 -0.065755 4 8 0 1.107767 8.410778 4.429538 5 7 0 1.137151 11.162217 5.060795 6 7 0 2.176280 10.890353 5.875287 7 7 0 2.718797 12.534227 4.423078 8 7 0 -0.481002 7.355517 6.489417 9 7 0 3.709358 4.232443 12.048046 10 6 0 3.097618 11.737344 5.457416 11 6 0 1.480018 12.138084 4.199653 12 6 0 -0.086299 10.389842 5.134545 13 6 0 -0.045585 9.171295 4.177163 14 6 0 -1.328667 8.303233 4.361997 15 6 0 -1.298356 7.074222 3.443576 16 6 0 -1.460468 7.856812 5.794833 17 6 0 -2.194815 7.253596 8.031935 18 6 0 -0.875214 7.013550 7.768223 19 6 0 2.936715 4.705358 11.327153 20 6 0 0.108118 6.427775 8.697538 21 6 0 -0.141887 6.379957 10.075006 22 6 0 0.780128 5.813329 10.940732 23 6 0 1.975542 5.292032 10.432147 24 6 0 2.241599 5.342784 9.059786 25 6 0 1.310174 5.908486 8.201748 26 6 0 0.055288 9.666601 2.739412 27 6 0 1.169632 9.361764 1.958921 28 6 0 1.256969 9.855272 0.666157 29 6 0 0.273906 10.652415 0.102200 30 6 0 -0.842609 10.962936 0.872049 31 6 0 -0.929581 10.468201 2.162375 32 1 0 4.074073 11.786599 5.917612 33 1 0 0.802465 12.521181 3.448730 34 1 0 0.991271 7.990984 5.300405 35 1 0 -2.195767 8.921235 4.114660 36 1 0 -2.751515 7.047753 8.933964 37 1 0 -1.055164 6.803882 10.478648 38 1 0 0.585953 5.779348 12.006702 39 1 0 3.170579 4.938240 8.674173 40 1 0 1.505579 5.945775 7.136352 41 1 0 1.963352 8.748327 2.365230 42 1 0 0.385670 11.017572 -0.911542 43 1 0 -1.644736 11.582337 0.488410 44 1 0 -0.932446 11.037351 4.898150 45 1 0 -0.174701 10.048341 6.167513 46 1 0 -0.408033 6.477754 3.652695 47 1 0 -2.184062 6.456683 3.607600 48 1 0 -1.277999 7.380612 2.395314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820245 0.000000 3 F 8.713299 5.416076 0.000000 4 O 4.664655 4.225886 4.798061 0.000000 5 N 5.453039 3.849056 5.507444 2.823078 0.000000 6 N 5.976605 5.150975 6.092840 3.062712 1.347997 7 N 7.640109 5.275471 5.404261 4.426996 2.188767 8 N 2.555761 5.212379 7.465882 2.807288 4.376110 9 N 9.344698 12.640861 13.299706 9.070194 10.171514 10 C 7.251225 5.802716 5.989083 4.010247 2.081228 11 C 6.587580 3.970837 5.063409 3.752896 1.345897 12 C 4.073246 2.990383 5.799838 2.416511 1.448735 13 C 4.022464 2.864279 4.882263 1.404387 2.478597 14 C 2.841780 2.977723 5.883572 2.439741 3.839578 15 C 3.722795 3.833541 5.628263 2.923685 5.025813 16 C 1.735085 4.170680 7.187054 2.960868 4.267568 17 C 1.717396 6.246234 9.560655 5.022289 5.933548 18 C 2.539891 6.278357 8.839511 4.126897 5.347075 19 C 8.189898 11.526670 12.394064 8.040665 9.175876 20 C 3.985000 7.572556 9.566491 4.811178 6.058032 21 C 4.697756 8.640213 10.910397 6.128392 7.046152 22 C 6.072623 9.873438 11.727311 7.017816 7.956867 23 C 6.756355 10.156425 11.333958 6.819892 8.000837 24 C 6.293371 9.272630 10.048654 5.668983 7.146855 25 C 4.977361 7.950254 9.091976 4.531226 6.123497 26 C 5.238781 2.370164 3.619858 2.354002 2.965824 27 C 6.417267 3.621917 2.346136 2.648046 3.586685 28 C 7.574851 4.073366 1.342718 4.033839 4.586426 29 C 7.798162 3.615651 2.348522 4.944301 5.058928 30 C 6.863516 2.344520 3.606829 4.793037 4.637322 31 C 5.543808 1.354142 4.062138 3.677472 3.626828 32 H 8.053073 6.876817 6.619303 4.733868 3.122420 33 H 6.741925 3.354771 4.852971 4.236816 2.134843 34 H 4.181207 4.770743 5.748197 0.973760 3.183616 35 H 2.831893 2.246966 6.200327 3.357537 4.126198 36 H 2.453792 7.148883 10.638368 6.086194 6.859444 37 H 4.418925 8.628399 11.412573 6.622094 7.290711 38 H 6.772907 10.727089 12.768314 8.038043 8.804813 39 H 7.120562 9.733195 9.916294 5.859236 7.478584 40 H 4.917204 7.348759 8.096192 3.682572 5.626272 41 H 6.584183 4.512206 2.586957 2.259940 3.711542 42 H 8.830686 4.506544 2.587024 5.986980 6.021167 43 H 7.284457 2.556015 4.507962 5.759128 5.368622 44 H 4.099446 2.295435 6.129114 3.358714 2.079730 45 H 3.528955 3.834574 6.740000 2.710516 2.046093 46 H 4.207784 4.674346 5.550708 2.576376 5.129769 47 H 3.481373 4.403172 6.597182 3.915381 5.940057 48 H 4.618323 3.532680 4.883502 3.300180 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464680 6.428647 0.000000 9 N 9.207663 11.315519 7.629618 0.000000 10 C 1.319421 1.359553 5.750821 10.006706 0.000000 11 C 2.202126 1.319630 5.653455 11.360739 2.087867 12 C 2.432791 3.601824 3.346430 10.005851 3.472367 13 C 3.282601 4.360229 2.972062 10.022108 4.254806 14 C 4.611712 5.855510 2.478430 10.051287 5.708332 15 C 5.705188 6.848986 3.166124 10.353251 6.717503 16 C 4.736536 6.420762 1.301190 8.886271 5.995708 17 C 6.081415 8.065513 2.308009 7.753436 7.398783 18 C 5.284357 7.388152 1.381192 6.860739 6.590709 19 C 8.279812 10.440543 6.489055 1.157718 9.161251 20 C 5.670714 7.897811 2.466489 5.386494 6.901233 21 C 6.584467 8.831922 3.731376 4.830817 7.779339 22 C 7.306446 9.560791 4.876782 3.507952 8.398301 23 C 7.221251 9.439847 5.083080 2.596146 8.218822 24 C 6.396939 8.569926 4.250935 3.509540 7.389197 25 C 5.566109 7.756482 2.869545 4.833137 6.685948 26 C 3.978679 4.260551 4.437482 11.381254 4.575073 27 C 4.322944 4.305404 5.222548 11.599594 4.647577 28 C 5.389950 4.840269 6.571124 12.929726 5.466841 29 C 6.083105 5.309303 7.227445 13.990053 6.150508 30 C 5.843915 5.269001 6.685735 13.817483 6.095136 31 C 4.859043 4.763392 5.349141 12.575012 5.355964 32 H 2.099207 2.151594 6.380451 9.735528 1.080589 33 H 3.230347 2.149849 6.130020 12.292333 3.149118 34 H 3.184505 4.939140 1.996285 8.188118 4.300762 35 H 5.108035 6.107518 3.321349 10.945039 6.144378 36 H 6.957316 8.965144 3.350487 7.704956 8.263837 37 H 6.952152 9.151479 4.067915 5.637018 8.172968 38 H 8.139150 10.377320 5.836364 3.485725 9.203223 39 H 6.652071 8.716361 4.893918 3.488760 7.522012 40 H 5.146744 7.227825 2.520397 5.649503 6.236640 41 H 4.117537 4.374755 4.992364 10.825833 4.447741 42 H 7.020221 6.016801 8.302768 15.001193 6.959623 43 H 6.640590 5.952153 7.431848 14.707564 6.870587 44 H 3.261990 3.974658 4.036314 10.907527 4.128460 45 H 2.514258 4.194641 2.729239 9.137355 3.750338 46 H 5.575806 6.859404 2.970317 9.616457 6.573423 47 H 6.619095 7.851088 3.466004 10.531893 7.694371 48 H 6.029970 6.829784 4.171033 11.311938 6.892286 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336136 1.550192 0.000000 14 C 4.756169 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550549 1.534563 0.000000 16 C 5.433263 2.956444 2.519249 1.506547 2.483372 17 C 7.214499 4.762010 4.812071 3.914128 4.678552 18 C 6.674028 4.354077 4.270815 3.670324 4.345722 19 C 10.400415 8.933105 8.942095 8.924774 9.257328 20 C 7.397345 5.332044 5.290021 4.937470 5.477242 21 C 8.384889 6.363208 6.525748 6.143770 6.767221 22 C 9.270087 7.443586 7.596289 7.343459 7.881452 23 C 9.271350 7.635668 7.632723 7.538690 7.920526 24 C 8.389100 6.804368 6.612769 6.601536 6.860829 25 C 7.406315 5.607176 5.355492 5.238510 5.550096 26 C 3.204744 2.505950 1.524018 2.531182 3.008094 27 C 3.581224 3.566356 2.536460 3.624466 3.678046 28 C 4.212668 4.696448 3.806788 4.770070 4.688068 29 C 4.522282 5.052048 4.347541 5.121793 5.142011 30 C 4.224750 4.366843 3.843046 4.414749 4.684289 31 C 3.570039 3.090479 2.553974 3.112024 3.646446 32 H 3.131142 4.457895 5.180788 6.613878 7.562431 33 H 1.081539 2.859106 3.531507 4.813197 5.838052 34 H 4.318444 2.634992 1.931289 2.521948 3.087177 35 H 4.885359 2.765289 2.165576 1.093144 2.160361 36 H 8.138246 5.719136 5.870149 4.950113 5.679501 37 H 8.620130 6.508244 6.806806 6.303672 7.044463 38 H 10.108555 8.302717 8.556040 8.275100 8.863094 39 H 8.643904 7.270226 6.963158 7.082461 7.203676 40 H 6.853433 5.127478 4.644016 4.613849 4.772006 41 H 3.884478 3.816379 2.738217 3.875896 3.821544 42 H 5.345788 6.096882 5.430436 6.173880 6.111711 43 H 4.883264 5.043545 4.687996 5.084988 5.401490 44 H 2.742169 1.091383 2.188267 2.814223 4.237461 45 H 3.313245 1.091540 2.178847 2.763499 4.186624 46 H 5.991930 4.195691 2.767959 2.164036 1.091870 47 H 6.786333 4.711890 3.502371 2.170383 1.092123 48 H 5.787558 4.240165 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025210 2.502090 3.721552 1.400788 22 C 5.972970 4.402926 3.774321 2.455155 2.420963 23 C 6.315769 5.196213 4.264613 1.438429 2.790350 24 C 5.539454 4.938568 3.764853 2.455698 2.420779 25 C 4.155198 3.758072 2.486973 3.723078 1.400146 26 C 3.861146 6.236694 5.761376 10.327916 6.781744 27 C 4.888407 7.255713 6.591168 10.609829 7.425905 28 C 6.138536 8.540387 7.941091 11.958261 8.807422 29 C 6.574916 8.973698 8.563278 12.979122 9.578878 30 C 5.853508 8.176285 7.947070 12.757342 9.094496 31 C 4.505102 6.810744 6.585066 11.495728 7.753078 32 H 6.788921 8.019815 7.120548 8.983357 7.223143 33 H 5.690467 7.598481 7.197682 11.300959 8.072280 34 H 2.504692 4.261002 3.244884 7.134549 3.842408 35 H 2.120529 4.257471 4.328007 9.804899 5.703332 36 H 3.489345 1.079789 2.209214 6.600767 2.935604 37 H 4.817785 2.736321 2.724471 4.588994 2.160331 38 H 6.862289 5.069995 4.650050 2.672326 3.405782 39 H 6.185083 5.878843 4.636389 2.673430 3.405573 40 H 3.774807 4.025591 2.684694 4.598869 2.150006 41 H 4.927424 7.185827 6.345017 9.879732 6.994639 42 H 7.640294 10.040527 9.641594 14.004911 10.652591 43 H 6.486264 8.714663 8.629117 13.629413 9.850472 44 H 3.346443 5.072572 4.942830 9.818179 6.063524 45 H 2.568051 3.920144 3.501849 8.052967 4.426005 46 H 2.756478 4.792939 4.176471 8.557221 5.071425 47 H 2.695911 4.495545 4.397041 9.427672 5.582329 48 H 3.437556 5.712109 5.400475 10.232231 6.522826 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040637 9.090365 9.055517 7.963823 6.747983 27 C 8.745404 9.665197 9.434392 8.229435 7.135669 28 C 10.127243 11.051315 10.803428 9.580452 8.506767 29 C 10.857423 11.880521 11.761678 10.597280 9.443590 30 C 10.304811 11.424977 11.467196 10.398918 9.160045 31 C 8.941137 10.082187 10.179469 9.159725 7.891865 32 H 8.018106 8.471232 8.183169 7.399593 6.885393 33 H 9.083720 10.056137 10.119526 9.224123 8.159454 34 H 5.164907 6.049798 5.881148 4.765420 3.585567 35 H 6.797223 8.069095 8.395330 7.546509 6.170297 36 H 2.925420 4.245400 5.260435 5.277683 4.281517 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335577 9.140758 8.776176 7.516131 6.523517 42 H 11.936918 12.950527 12.805810 11.622180 10.488542 43 H 11.010274 12.182465 12.310656 11.291772 10.020961 44 H 7.008291 8.169218 8.490595 7.734460 6.499874 45 H 5.359722 6.452182 6.740410 6.028766 4.845758 46 H 6.428567 7.414086 7.283428 6.127425 4.895935 47 H 6.782604 7.935689 8.076705 7.110104 5.797965 48 H 7.827499 8.928406 8.918429 7.807401 6.525371 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544906 5.476024 6.264494 7.038939 7.092947 33 H 3.034804 3.512301 3.880252 3.869228 3.431280 34 H 3.200381 3.616126 5.002241 5.883805 5.639676 35 H 2.741191 4.020844 4.968499 5.019572 4.063756 36 H 7.287591 8.329542 9.607640 10.007338 9.163354 37 H 8.326105 9.169418 10.532897 11.146672 10.470418 38 H 10.063548 10.683272 12.069440 12.867063 12.364905 39 H 8.202672 8.286493 9.589965 10.701459 10.643110 40 H 5.939778 6.211894 7.563689 8.552705 8.362259 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983138 4.909238 4.960302 4.027790 45 H 3.456948 4.471114 5.687870 6.111806 5.415212 46 H 3.349253 3.698028 4.806170 5.522576 5.295064 47 H 4.008991 4.733382 5.660670 5.994464 5.439582 48 H 2.668670 3.179040 3.942078 4.286195 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393476 0.000000 33 H 2.978158 4.163942 0.000000 34 H 4.435483 4.928621 4.897656 0.000000 35 H 2.794235 7.125437 4.732069 3.525418 0.000000 36 H 7.802137 8.839893 8.525080 5.301027 5.200431 37 H 9.088641 8.481721 9.249760 5.693093 6.803271 38 H 11.008768 9.237482 10.896701 7.073191 8.938330 39 H 9.476038 7.437402 9.508639 5.044893 8.090184 40 H 7.150020 6.495977 7.571585 2.796085 5.628849 41 H 3.371672 5.128905 4.093417 3.183357 4.515382 42 H 3.388312 7.799556 4.631040 6.936517 6.026703 43 H 2.134223 7.888139 3.953949 6.557564 4.531533 44 H 2.794353 5.163905 2.704161 3.625307 2.586075 45 H 4.097225 4.597399 3.802837 2.518747 3.093425 46 H 4.291472 7.307733 6.166840 2.638724 3.062679 47 H 4.444623 8.538643 6.761858 3.911830 2.516200 48 H 3.115904 7.775859 5.644774 3.736535 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291958 4.959199 4.300407 0.000000 40 H 4.750644 4.297056 4.959206 2.480372 0.000000 41 H 8.262578 8.872421 10.181849 7.468395 5.552248 42 H 11.069570 12.229784 13.941310 11.687597 9.578409 43 H 9.649602 11.089909 13.088992 11.590427 9.267710 44 H 5.959338 7.005661 8.971268 8.263917 6.072698 45 H 4.826671 5.466957 7.273172 6.602074 4.537956 46 H 5.805912 6.864311 8.441873 6.355455 4.010084 47 H 5.389019 6.971819 8.869988 7.526488 5.130943 48 H 6.710887 8.106946 9.920542 8.073358 5.681946 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957377 4.500019 0.000000 45 H 4.551776 7.167038 6.063527 1.778651 0.000000 46 H 3.526546 6.486306 6.131795 4.755638 4.373539 47 H 4.898587 6.915770 6.024330 4.920832 4.846720 48 H 3.518224 5.189466 4.628744 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363022 0.0722639 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9467817097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000057 -0.000019 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3498 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3302 1960. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000003566 -0.000001635 2 9 -0.000001130 -0.000001581 -0.000000326 3 9 0.000001462 0.000003812 0.000001381 4 8 0.000000602 0.000001218 0.000000321 5 7 -0.000002286 0.000000497 0.000001606 6 7 -0.000002911 0.000002020 0.000001373 7 7 -0.000003354 0.000002982 0.000002648 8 7 0.000000698 -0.000001328 -0.000000721 9 7 0.000001185 0.000001199 0.000000190 10 6 -0.000003233 0.000002528 0.000002227 11 6 -0.000003041 0.000001314 0.000001513 12 6 -0.000001425 0.000000106 0.000000544 13 6 0.000000159 -0.000000234 0.000000134 14 6 0.000000677 -0.000001287 -0.000000847 15 6 0.000002346 -0.000000984 -0.000001277 16 6 0.000000480 -0.000002049 -0.000000894 17 6 -0.000000006 -0.000003387 -0.000001473 18 6 0.000000482 -0.000001753 -0.000001434 19 6 0.000001060 0.000000782 0.000000068 20 6 0.000000483 -0.000001228 -0.000000699 21 6 -0.000000079 -0.000001902 -0.000000739 22 6 -0.000000089 -0.000001215 -0.000000607 23 6 0.000000975 -0.000000011 -0.000000294 24 6 0.000001482 0.000000771 -0.000000317 25 6 0.000001506 0.000000018 -0.000000471 26 6 0.000000162 0.000000702 0.000000311 27 6 0.000000867 0.000001965 0.000000580 28 6 0.000001080 0.000002447 0.000000597 29 6 0.000000340 0.000001640 0.000000766 30 6 -0.000000245 0.000000279 0.000000131 31 6 -0.000000381 -0.000000166 -0.000000101 32 1 -0.000003497 0.000003612 0.000002828 33 1 -0.000003190 0.000001166 0.000001323 34 1 0.000000578 0.000000662 0.000000173 35 1 0.000000240 -0.000002105 -0.000001122 36 1 -0.000000181 -0.000004225 -0.000001892 37 1 -0.000000635 -0.000002998 -0.000001202 38 1 -0.000000381 -0.000001850 -0.000000711 39 1 0.000002105 0.000001789 0.000000154 40 1 0.000001801 0.000000628 -0.000000248 41 1 0.000001235 0.000002620 0.000000875 42 1 0.000000518 0.000002074 0.000000823 43 1 -0.000000729 -0.000000405 0.000000056 44 1 -0.000002277 -0.000001140 0.000000219 45 1 -0.000001969 -0.000000727 0.000000187 46 1 0.000002935 -0.000000161 -0.000000983 47 1 0.000002992 -0.000001899 -0.000001843 48 1 0.000002579 -0.000000631 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000085 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= 1.64D-11 DEPred=-2.70D-11 R=-6.07D-01 Trust test=-6.07D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.12780383D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635492D-03 Quartic linear search produced a step of -0.68202. Iteration 1 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 0.00000 -0.00000 2.61007 R15 2.18777 0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 0.00000 2.04381 R18 2.92944 0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 -0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 0.00000 1.91394 A4 2.10914 0.00000 -0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 -0.00000 -0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 -0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 -0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92784 0.00000 -0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 -0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13497 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16036 -0.00000 -0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 -0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 0.00000 -0.00000 2.20438 A48 2.11105 0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 -0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 -0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 -0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 0.00000 0.00000 2.10317 A63 2.10452 -0.00000 -0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 -0.00000 0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 -0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 -0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08020 -0.00000 -0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 -0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 0.00000 0.00001 3.12135 D3 0.00730 -0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 0.00000 0.00000 -0.00000 0.00000 -3.11142 D5 1.21174 0.00000 0.00001 0.00000 0.00002 1.21176 D6 -0.90991 0.00000 0.00001 0.00000 0.00002 -0.90989 D7 -3.00713 0.00000 0.00001 0.00000 0.00002 -3.00711 D8 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D9 3.08294 0.00000 0.00000 -0.00000 -0.00000 3.08294 D10 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0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 0.00000 -0.00000 0.02514 D103 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 -0.00000 0.00000 0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 D115 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.762912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962879 7.941659 6.658587 2 9 0 -2.021693 10.798233 2.891794 3 9 0 2.340144 9.548756 -0.065749 4 8 0 1.107775 8.410799 4.429551 5 7 0 1.137134 11.162240 5.060790 6 7 0 2.176258 10.890395 5.875293 7 7 0 2.718774 12.534254 4.423068 8 7 0 -0.480999 7.355511 6.489418 9 7 0 3.709340 4.232373 12.048026 10 6 0 3.097593 11.737387 5.457419 11 6 0 1.480000 12.138098 4.199637 12 6 0 -0.086311 10.389857 5.134540 13 6 0 -0.045583 9.171304 4.177166 14 6 0 -1.328658 8.303232 4.362000 15 6 0 -1.298331 7.074213 3.443590 16 6 0 -1.460460 7.856822 5.794840 17 6 0 -2.194799 7.253646 8.031955 18 6 0 -0.875207 7.013566 7.768232 19 6 0 2.936702 4.705303 11.327139 20 6 0 0.108120 6.427773 8.697541 21 6 0 -0.141877 6.379960 10.075011 22 6 0 0.780133 5.813314 10.940731 23 6 0 1.975535 5.291996 10.432138 24 6 0 2.241584 5.342743 9.059776 25 6 0 1.310164 5.908462 8.201744 26 6 0 0.055291 9.666601 2.739412 27 6 0 1.169639 9.361767 1.958926 28 6 0 1.256976 9.855266 0.666158 29 6 0 0.273909 10.652397 0.102193 30 6 0 -0.842611 10.962915 0.872037 31 6 0 -0.929583 10.468188 2.162365 32 1 0 4.074045 11.786655 5.917622 33 1 0 0.802451 12.521181 3.448703 34 1 0 0.991274 7.990997 5.300414 35 1 0 -2.195763 8.921223 4.114654 36 1 0 -2.751495 7.047825 8.933992 37 1 0 -1.055144 6.803900 10.478658 38 1 0 0.585963 5.779337 12.006702 39 1 0 3.170554 4.938182 8.674157 40 1 0 1.505563 5.945747 7.136346 41 1 0 1.963363 8.748339 2.365242 42 1 0 0.385672 11.017548 -0.911551 43 1 0 -1.644742 11.582307 0.488391 44 1 0 -0.932462 11.037358 4.898138 45 1 0 -0.174714 10.048362 6.167509 46 1 0 -0.408002 6.477757 3.652718 47 1 0 -2.184031 6.456667 3.607616 48 1 0 -1.277972 7.380595 2.395325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820226 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664646 4.225886 4.798062 0.000000 5 N 5.453000 3.849056 5.507446 2.823075 0.000000 6 N 5.976565 5.150976 6.092851 3.062715 1.347997 7 N 7.640070 5.275472 5.404261 4.426991 2.188767 8 N 2.555761 5.212387 7.465882 2.807293 4.376131 9 N 9.344697 12.640880 13.299706 9.070201 10.171567 10 C 7.251185 5.802718 5.989091 4.010246 2.081228 11 C 6.587542 3.970837 5.063404 3.752888 1.345897 12 C 4.073210 2.990382 5.799839 2.416510 1.448734 13 C 4.022449 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977723 5.883571 2.439742 3.839578 15 C 3.722819 3.833544 5.628262 2.923684 5.025812 16 C 1.735085 4.170678 7.187053 2.960868 4.267565 17 C 1.717396 6.246224 9.560651 5.022282 5.933524 18 C 2.539891 6.278359 8.839509 4.126896 5.347079 19 C 8.189898 11.526687 12.394064 8.040671 9.175926 20 C 3.985000 7.572564 9.566490 4.811179 6.058053 21 C 4.697756 8.640223 10.910394 6.128389 7.046168 22 C 6.072623 9.873451 11.727308 7.017816 7.956894 23 C 6.756355 10.156440 11.333957 6.819897 8.000879 24 C 6.293371 9.272643 10.048655 5.668993 7.146905 25 C 4.977361 7.950264 9.091977 4.531235 6.123538 26 C 5.238770 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648047 3.586686 28 C 7.574844 4.073366 1.342717 4.033840 4.586429 29 C 7.798153 3.615651 2.348522 4.944302 5.058930 30 C 6.863504 2.344520 3.606829 4.793038 4.637324 31 C 5.543794 1.354142 4.062138 3.677473 3.626829 32 H 8.053032 6.876819 6.619315 4.733869 3.122419 33 H 6.741890 3.354771 4.852956 4.236806 2.134843 34 H 4.181195 4.770743 5.748197 0.973760 3.183626 35 H 2.831891 2.246965 6.200324 3.357537 4.126200 36 H 2.453792 7.148869 10.638364 6.086186 6.859413 37 H 4.418925 8.628408 11.412569 6.622088 7.290714 38 H 6.772907 10.727104 12.768311 8.038041 8.804836 39 H 7.120562 9.733209 9.916297 5.859250 7.478645 40 H 4.917204 7.348767 8.096195 3.682588 5.626320 41 H 6.584178 4.512205 2.586957 2.259941 3.711544 42 H 8.830678 4.506544 2.587024 5.986981 6.021170 43 H 7.284444 2.556015 4.507962 5.759128 5.368624 44 H 4.099406 2.295434 6.129116 3.358713 2.079730 45 H 3.528912 3.834573 6.740002 2.710515 2.046093 46 H 4.207809 4.674347 5.550706 2.576374 5.129766 47 H 3.481412 4.403176 6.597180 3.915380 5.940056 48 H 4.618345 3.532684 4.883500 3.300179 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464703 6.428665 0.000000 9 N 9.207727 11.315584 7.629617 0.000000 10 C 1.319421 1.359553 5.750842 10.006776 0.000000 11 C 2.202126 1.319630 5.653473 11.360794 2.087867 12 C 2.432791 3.601824 3.346450 10.005891 3.472367 13 C 3.282604 4.360227 2.972070 10.022122 4.254807 14 C 4.611713 5.855509 2.478428 10.051284 5.708332 15 C 5.705190 6.848983 3.166106 10.353218 6.717502 16 C 4.736534 6.420758 1.301190 8.886270 5.995705 17 C 6.081387 8.065488 2.308009 7.753436 7.398755 18 C 5.284360 7.388154 1.381192 6.860739 6.590711 19 C 8.279871 10.440602 6.489054 1.157718 9.161315 20 C 5.670738 7.897832 2.466489 5.386494 6.901256 21 C 6.584482 8.831938 3.731377 4.830817 7.779353 22 C 7.306475 9.560821 4.876783 3.507953 8.398331 23 C 7.221302 9.439896 5.083079 2.596146 8.218875 24 C 6.397003 8.569983 4.250933 3.509539 7.389262 25 C 5.566161 7.756526 2.869543 4.833136 6.685999 26 C 3.978684 4.260549 4.437487 11.381265 4.575076 27 C 4.322952 4.305402 5.222550 11.599599 4.647583 28 C 5.389959 4.840269 6.571125 12.929730 5.466848 29 C 6.083112 5.309304 7.227447 13.990062 6.150515 30 C 5.843920 5.269003 6.685739 13.817496 6.095141 31 C 4.859047 4.763393 5.349147 12.575026 5.355967 32 H 2.099207 2.151594 6.380471 9.735607 1.080589 33 H 3.230348 2.149849 6.130036 12.292383 3.149119 34 H 3.184522 4.939148 1.996287 8.188126 4.300775 35 H 5.108038 6.107519 3.321351 10.945042 6.144380 36 H 6.957279 8.965110 3.350487 7.704957 8.263799 37 H 6.952148 9.151480 4.067917 5.637018 8.172965 38 H 8.139173 10.377346 5.836365 3.485726 9.203247 39 H 6.652151 8.716432 4.893916 3.488760 7.522095 40 H 5.146807 7.227875 2.520393 5.649503 6.236701 41 H 4.117547 4.374752 4.992365 10.825835 4.447746 42 H 7.020229 6.016804 8.302769 15.001200 6.959631 43 H 6.640595 5.952156 7.431852 14.707579 6.870592 44 H 3.261989 3.974660 4.036334 10.907569 4.128460 45 H 2.514255 4.194641 2.729264 9.137400 3.750337 46 H 5.575806 6.859398 2.970294 9.616416 6.573420 47 H 6.619095 7.851085 3.465981 10.531848 7.694369 48 H 6.029973 6.829783 4.171018 11.311906 6.892287 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548381 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956441 2.519248 1.506547 2.483372 17 C 7.214477 4.761990 4.812062 3.914128 4.678562 18 C 6.674032 4.354082 4.270815 3.670323 4.345714 19 C 10.400466 8.933142 8.942108 8.924771 9.257298 20 C 7.397365 5.332062 5.290026 4.937468 5.477225 21 C 8.384906 6.363223 6.525753 6.143770 6.767208 22 C 9.270116 7.443609 7.596296 7.343459 7.881433 23 C 9.271393 7.635701 7.632734 7.538687 7.920498 24 C 8.389148 6.804405 6.612783 6.601531 6.860796 25 C 7.406353 5.607208 5.355503 5.238505 5.550067 26 C 3.204739 2.505950 1.524018 2.531182 3.008094 27 C 3.581218 3.566357 2.536460 3.624466 3.678044 28 C 4.212664 4.696450 3.806788 4.770069 4.688067 29 C 4.522279 5.052049 4.347541 5.121792 5.142011 30 C 4.224749 4.366843 3.843046 4.414748 4.684290 31 C 3.570037 3.090480 2.553974 3.112023 3.646447 32 H 3.131142 4.457894 5.180790 6.613879 7.562431 33 H 1.081539 2.859106 3.531500 4.813193 5.838045 34 H 4.318449 2.635000 1.931290 2.521942 3.087163 35 H 4.885360 2.765292 2.165576 1.093144 2.160361 36 H 8.138215 5.719110 5.870138 4.950113 5.679515 37 H 8.620135 6.508250 6.806807 6.303674 7.044458 38 H 10.108581 8.302738 8.556047 8.275100 8.863078 39 H 8.643963 7.270269 6.963174 7.082455 7.203638 40 H 6.853475 5.127514 4.644030 4.613842 4.771970 41 H 3.884471 3.816380 2.738217 3.875895 3.821541 42 H 5.345786 6.096883 5.430436 6.173879 6.111711 43 H 4.883264 5.043545 4.687996 5.084987 5.401492 44 H 2.742172 1.091383 2.188267 2.814224 4.237462 45 H 3.313246 1.091540 2.178847 2.763499 4.186623 46 H 5.991923 4.195689 2.767958 2.164036 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025209 2.502091 3.721552 1.400788 22 C 5.972970 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155196 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327926 6.781748 27 C 4.888407 7.255708 6.591167 10.609834 7.425906 28 C 6.138535 8.540383 7.941090 11.958265 8.807422 29 C 6.574915 8.973692 8.563277 12.979129 9.578880 30 C 5.853507 8.176278 7.947071 12.757354 9.094500 31 C 4.505101 6.810737 6.585067 11.495741 7.753083 32 H 6.788918 8.019786 7.120550 8.983427 7.223166 33 H 5.690463 7.598462 7.197686 11.301005 8.072299 34 H 2.504687 4.260993 3.244880 7.134556 3.842409 35 H 2.120529 4.257471 4.328008 9.804902 5.703335 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817788 2.736319 2.724472 4.588994 2.160331 38 H 6.862290 5.069994 4.650051 2.672326 3.405782 39 H 6.185081 5.878845 4.636389 2.673430 3.405574 40 H 3.774803 4.025592 2.684694 4.598870 2.150006 41 H 4.927424 7.185823 6.345015 9.879733 6.994639 42 H 7.640293 10.040522 9.641593 14.004918 10.652592 43 H 6.486262 8.714656 8.629117 13.629426 9.850477 44 H 3.346440 5.072552 4.942835 9.818218 6.063543 45 H 2.568048 3.920119 3.501855 8.053010 4.426028 46 H 2.756479 4.792950 4.176461 8.557182 5.071403 47 H 2.695912 4.495561 4.397031 9.427630 5.582305 48 H 3.437557 5.712118 5.400468 10.232202 6.522810 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090371 9.055525 7.963832 6.747991 27 C 8.745404 9.665198 9.434396 8.229441 7.135674 28 C 10.127243 11.051316 10.803431 9.580456 8.506770 29 C 10.857425 11.880526 11.761683 10.597286 9.443594 30 C 10.304816 11.424985 11.467206 10.398926 9.160051 31 C 8.941143 10.082196 10.179480 9.159736 7.891873 32 H 8.018119 8.471262 8.183226 7.399665 6.885449 33 H 9.083738 10.056165 10.119565 9.224165 8.159486 34 H 5.164906 6.049799 5.881154 4.765431 3.585577 35 H 6.797229 8.069100 8.395333 7.546509 6.170296 36 H 2.925418 4.245399 5.260436 5.277685 4.281519 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335574 9.140756 8.776176 7.516135 6.523521 42 H 11.936920 12.950530 12.805815 11.622185 10.488545 43 H 11.010281 12.182475 12.310667 11.291782 10.020968 44 H 7.008309 8.169244 8.490630 7.734497 6.499905 45 H 5.359741 6.452209 6.740449 6.028810 4.845797 46 H 6.428548 7.414060 7.283393 6.127384 4.895899 47 H 6.782586 7.935663 8.076667 7.110059 5.797925 48 H 7.827487 8.928389 8.918403 7.807370 6.525344 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544911 5.476032 6.264505 7.038948 7.092953 33 H 3.034793 3.512287 3.880238 3.869217 3.431272 34 H 3.200381 3.616126 5.002241 5.883805 5.639676 35 H 2.741190 4.020843 4.968497 5.019570 4.063754 36 H 7.287582 8.329536 9.607635 10.007332 9.163345 37 H 8.326106 9.169416 10.532895 11.146674 10.470423 38 H 10.063553 10.683272 12.069441 12.867068 12.364914 39 H 8.202683 8.286501 9.589971 10.701466 10.643120 40 H 5.939787 6.211901 7.563694 8.552709 8.362264 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983140 4.909239 4.960303 4.027791 45 H 3.456949 4.471115 5.687872 6.111807 5.415212 46 H 3.349253 3.698027 4.806169 5.522577 5.295066 47 H 4.008992 4.733380 5.660669 5.994465 5.439584 48 H 2.668672 3.179039 3.942077 4.286196 3.917010 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978151 4.163942 0.000000 34 H 4.435483 4.928635 4.897657 0.000000 35 H 2.794234 7.125439 4.732068 3.525414 0.000000 36 H 7.802126 8.839852 8.525054 5.301017 5.200431 37 H 9.088646 8.481714 9.249769 5.693087 6.803280 38 H 11.008777 9.237504 10.896728 7.073191 8.938337 39 H 9.476050 7.437497 9.508688 5.044908 8.090182 40 H 7.150027 6.496044 7.571618 2.796103 5.628845 41 H 3.371672 5.128914 4.093402 3.183356 4.515380 42 H 3.388311 7.799566 4.631029 6.936517 6.026701 43 H 2.134222 7.888145 3.953946 6.557564 4.531531 44 H 2.794353 5.163904 2.704166 3.625314 2.586078 45 H 4.097225 4.597397 3.802840 2.518756 3.093427 46 H 4.291473 7.307731 6.166830 2.638706 3.062679 47 H 4.444625 8.538643 6.761853 3.911815 2.516201 48 H 3.115907 7.775862 5.644766 3.736523 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307184 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872415 10.181845 7.468402 5.552255 42 H 11.069564 12.229785 13.941314 11.687603 9.578412 43 H 9.649591 11.089916 13.089003 11.590438 9.267715 44 H 5.959310 7.005671 8.971293 8.263959 6.072729 45 H 4.826640 5.466964 7.273196 6.602124 4.537998 46 H 5.805928 6.864301 8.441849 6.355408 4.010041 47 H 5.389042 6.971813 8.869966 7.526435 5.130895 48 H 6.710900 8.106942 9.920527 8.073320 5.681913 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476715 5.957378 4.500020 0.000000 45 H 4.551777 7.167039 6.063527 1.778651 0.000000 46 H 3.526543 6.486307 6.131796 4.755638 4.373537 47 H 4.898584 6.915770 6.024333 4.920833 4.846719 48 H 3.518221 5.189467 4.628748 4.444701 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363026 0.0722636 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9464817700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= 0.000006 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000045 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1630 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2064 701. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 -0.000003740 -0.000001729 2 9 -0.000001086 -0.000001568 -0.000000382 3 9 0.000001554 0.000003782 0.000001319 4 8 0.000000581 0.000001135 0.000000267 5 7 -0.000002302 0.000000694 0.000001448 6 7 -0.000002780 0.000001859 0.000001404 7 7 -0.000003394 0.000002860 0.000002519 8 7 0.000000726 -0.000001083 -0.000000653 9 7 0.000001196 0.000001220 0.000000214 10 6 -0.000003218 0.000002654 0.000002334 11 6 -0.000003099 0.000001428 0.000001622 12 6 -0.000001568 -0.000000102 0.000000496 13 6 0.000000070 -0.000000132 0.000000048 14 6 0.000000676 -0.000001327 -0.000000907 15 6 0.000002358 -0.000000992 -0.000001271 16 6 0.000000579 -0.000001947 -0.000000957 17 6 0.000000024 -0.000003409 -0.000001578 18 6 0.000000462 -0.000001845 -0.000001280 19 6 0.000001002 0.000000799 -0.000000019 20 6 0.000000519 -0.000001254 -0.000000708 21 6 -0.000000054 -0.000001903 -0.000000823 22 6 0.000000087 -0.000001313 -0.000000639 23 6 0.000000924 0.000000019 -0.000000275 24 6 0.000001527 0.000000742 -0.000000127 25 6 0.000001391 0.000000056 -0.000000429 26 6 0.000000155 0.000000638 0.000000298 27 6 0.000000844 0.000001976 0.000000617 28 6 0.000000993 0.000002455 0.000000774 29 6 0.000000357 0.000001631 0.000000710 30 6 -0.000000280 0.000000284 0.000000182 31 6 -0.000000399 -0.000000159 -0.000000012 32 1 -0.000003475 0.000003609 0.000002825 33 1 -0.000003139 0.000001142 0.000001419 34 1 0.000000618 0.000000702 0.000000206 35 1 0.000000251 -0.000002050 -0.000001070 36 1 -0.000000173 -0.000004225 -0.000001924 37 1 -0.000000639 -0.000003003 -0.000001215 38 1 -0.000000366 -0.000001847 -0.000000749 39 1 0.000002067 0.000001814 0.000000174 40 1 0.000001793 0.000000642 -0.000000265 41 1 0.000001243 0.000002615 0.000000855 42 1 0.000000511 0.000002083 0.000000812 43 1 -0.000000712 -0.000000403 0.000000045 44 1 -0.000002267 -0.000001104 0.000000189 45 1 -0.000001919 -0.000000727 0.000000210 46 1 0.000002911 -0.000000170 -0.000000992 47 1 0.000002952 -0.000001915 -0.000001843 48 1 0.000002577 -0.000000621 -0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000045 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= 1.68D-11 DEPred=-2.76D-11 R=-6.09D-01 Trust test=-6.09D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.90766839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.443628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962888 7.941631 6.658581 2 9 0 -2.021695 10.798233 2.891788 3 9 0 2.340148 9.548750 -0.065745 4 8 0 1.107772 8.410800 4.429552 5 7 0 1.137138 11.162240 5.060791 6 7 0 2.176258 10.890393 5.875298 7 7 0 2.718786 12.534249 4.423073 8 7 0 -0.480997 7.355525 6.489423 9 7 0 3.709344 4.232374 12.048024 10 6 0 3.097597 11.737381 5.457427 11 6 0 1.480011 12.138095 4.199637 12 6 0 -0.086310 10.389862 5.134538 13 6 0 -0.045585 9.171307 4.177167 14 6 0 -1.328662 8.303240 4.362004 15 6 0 -1.298346 7.074224 3.443589 16 6 0 -1.460461 7.856825 5.794842 17 6 0 -2.194804 7.253621 8.031949 18 6 0 -0.875206 7.013564 7.768232 19 6 0 2.936706 4.705306 11.327138 20 6 0 0.108123 6.427776 8.697542 21 6 0 -0.141875 6.379960 10.075011 22 6 0 0.780135 5.813315 10.940731 23 6 0 1.975539 5.292001 10.432138 24 6 0 2.241590 5.342752 9.059776 25 6 0 1.310169 5.908470 8.201744 26 6 0 0.055291 9.666601 2.739412 27 6 0 1.169640 9.361767 1.958928 28 6 0 1.256978 9.855261 0.666159 29 6 0 0.273910 10.652389 0.102190 30 6 0 -0.842610 10.962908 0.872031 31 6 0 -0.929583 10.468187 2.162362 32 1 0 4.074046 11.786648 5.917635 33 1 0 0.802466 12.521178 3.448700 34 1 0 0.991272 7.991005 5.300419 35 1 0 -2.195765 8.921237 4.114664 36 1 0 -2.751502 7.047783 8.933981 37 1 0 -1.055144 6.803897 10.478658 38 1 0 0.585965 5.779334 12.006702 39 1 0 3.170561 4.938194 8.674158 40 1 0 1.505569 5.945759 7.136347 41 1 0 1.963364 8.748340 2.365247 42 1 0 0.385674 11.017535 -0.911556 43 1 0 -1.644742 11.582298 0.488382 44 1 0 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6.246239 9.560652 5.022284 5.933542 18 C 2.539891 6.278365 8.839506 4.126894 5.347082 19 C 8.189898 11.526692 12.394056 8.040670 9.175922 20 C 3.985000 7.572569 9.566484 4.811177 6.058051 21 C 4.697757 8.640229 10.910390 6.128388 7.046168 22 C 6.072624 9.873457 11.727303 7.017815 7.956893 23 C 6.756355 10.156444 11.333950 6.819895 8.000875 24 C 6.293369 9.272646 10.048646 5.668990 7.146898 25 C 4.977360 7.950267 9.091968 4.531231 6.123531 26 C 5.238779 2.370164 3.619858 2.354002 2.965827 27 C 6.417266 3.621917 2.346136 2.648046 3.586685 28 C 7.574851 4.073366 1.342718 4.033839 4.586430 29 C 7.798162 3.615651 2.348522 4.944301 5.058936 30 C 6.863516 2.344520 3.606829 4.793037 4.637331 31 C 5.543807 1.354142 4.062138 3.677472 3.626835 32 H 8.053049 6.876829 6.619323 4.733871 3.122419 33 H 6.741919 3.354784 4.852950 4.236802 2.134843 34 H 4.181199 4.770745 5.748196 0.973760 3.183619 35 H 2.831893 2.246963 6.200331 3.357537 4.126196 36 H 2.453792 7.148888 10.638365 6.086188 6.859437 37 H 4.418927 8.628415 11.412566 6.622086 7.290716 38 H 6.772908 10.727110 12.768306 8.038041 8.804837 39 H 7.120561 9.733211 9.916286 5.859247 7.478635 40 H 4.917202 7.348768 8.096185 3.682582 5.626309 41 H 6.584182 4.512206 2.586957 2.259940 3.711538 42 H 8.830686 4.506544 2.587024 5.986980 6.021176 43 H 7.284457 2.556015 4.507962 5.759128 5.368633 44 H 4.099440 2.295437 6.129110 3.358713 2.079730 45 H 3.528936 3.834574 6.740002 2.710519 2.046093 46 H 4.207795 4.674335 5.550699 2.576378 5.129767 47 H 3.481385 4.403165 6.597184 3.915383 5.940056 48 H 4.618329 3.532664 4.883508 3.300189 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464689 6.428654 0.000000 9 N 9.207720 11.315573 7.629618 0.000000 10 C 1.319421 1.359553 5.750828 10.006764 0.000000 11 C 2.202126 1.319630 5.653464 11.360789 2.087867 12 C 2.432790 3.601824 3.346445 10.005895 3.472366 13 C 3.282604 4.360228 2.972067 10.022123 4.254808 14 C 4.611712 5.855510 2.478430 10.051287 5.708332 15 C 5.705193 6.848985 3.166116 10.353230 6.717506 16 C 4.736532 6.420759 1.301190 8.886271 5.995704 17 C 6.081400 8.065505 2.308009 7.753435 7.398769 18 C 5.284357 7.388154 1.381192 6.860739 6.590708 19 C 8.279863 10.440591 6.489055 1.157718 9.161303 20 C 5.670731 7.897825 2.466489 5.386493 6.901247 21 C 6.584476 8.831934 3.731376 4.830817 7.779346 22 C 7.306469 9.560815 4.876782 3.507953 8.398322 23 C 7.221293 9.439885 5.083080 2.596146 8.218862 24 C 6.396991 8.569969 4.250935 3.509539 7.389246 25 C 5.566149 7.756513 2.869545 4.833136 6.685984 26 C 3.978687 4.260554 4.437484 11.381265 4.575081 27 C 4.322954 4.305404 5.222547 11.599596 4.647586 28 C 5.389963 4.840275 6.571122 12.929726 5.466855 29 C 6.083120 5.309317 7.227444 13.990059 6.150527 30 C 5.843929 5.269018 6.685737 13.817496 6.095154 31 C 4.859053 4.763404 5.349145 12.575027 5.355977 32 H 2.099207 2.151593 6.380456 9.735591 1.080589 33 H 3.230347 2.149850 6.130029 12.292379 3.149119 34 H 3.184514 4.939140 1.996282 8.188126 4.300766 35 H 5.108032 6.107518 3.321350 10.945042 6.144377 36 H 6.957299 8.965135 3.350487 7.704954 8.263820 37 H 6.952145 9.151480 4.067915 5.637019 8.172960 38 H 8.139168 10.377342 5.836364 3.485726 9.203240 39 H 6.652137 8.716414 4.893918 3.488760 7.522076 40 H 5.146793 7.227859 2.520396 5.649503 6.236683 41 H 4.117545 4.374747 4.992361 10.825829 4.447745 42 H 7.020238 6.016818 8.302766 15.001197 6.959645 43 H 6.640605 5.952174 7.431851 14.707581 6.870607 44 H 3.261989 3.974659 4.036334 10.907577 4.128459 45 H 2.514255 4.194641 2.729259 9.137409 3.750337 46 H 5.575811 6.859399 2.970310 9.616432 6.573424 47 H 6.619096 7.851087 3.465991 10.531857 7.694372 48 H 6.029979 6.829788 4.171028 11.311920 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550550 1.534563 0.000000 16 C 5.433262 2.956446 2.519249 1.506547 2.483372 17 C 7.214497 4.762011 4.812069 3.914128 4.678554 18 C 6.674035 4.354089 4.270817 3.670324 4.345717 19 C 10.400460 8.933146 8.942109 8.924773 9.257309 20 C 7.397362 5.332066 5.290027 4.937470 5.477232 21 C 8.384906 6.363228 6.525753 6.143771 6.767213 22 C 9.270114 7.443614 7.596297 7.343460 7.881441 23 C 9.271387 7.635704 7.632734 7.538689 7.920508 24 C 8.389138 6.804406 6.612782 6.601534 6.860809 25 C 7.406344 5.607208 5.355502 5.238507 5.550078 26 C 3.204742 2.505950 1.524018 2.531182 3.008092 27 C 3.581216 3.566355 2.536460 3.624468 3.678047 28 C 4.212664 4.696449 3.806788 4.770071 4.688066 29 C 4.522287 5.052050 4.347541 5.121792 5.142004 30 C 4.224760 4.366845 3.843047 4.414747 4.684279 31 C 3.570046 3.090481 2.553975 3.112022 3.646438 32 H 3.131142 4.457894 5.180792 6.613878 7.562437 33 H 1.081539 2.859105 3.531500 4.813194 5.838043 34 H 4.318442 2.634998 1.931290 2.521946 3.087176 35 H 4.885359 2.765286 2.165576 1.093144 2.160361 36 H 8.138242 5.719135 5.870147 4.950113 5.679504 37 H 8.620138 6.508256 6.806808 6.303673 7.044460 38 H 10.108581 8.302744 8.556048 8.275101 8.863084 39 H 8.643950 7.270269 6.963173 7.082459 7.203652 40 H 6.853462 5.127512 4.644028 4.613845 4.771984 41 H 3.884463 3.816377 2.738217 3.875899 3.821549 42 H 5.345795 6.096884 5.430436 6.173879 6.111703 43 H 4.883279 5.043548 4.687997 5.084985 5.401478 44 H 2.742171 1.091383 2.188266 2.814224 4.237459 45 H 3.313245 1.091540 2.178847 2.763496 4.186623 46 H 5.991921 4.195691 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240165 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790350 24 C 5.539453 4.938567 3.764853 2.455698 2.420779 25 C 4.155196 3.758071 2.486972 3.723078 1.400146 26 C 3.861146 6.236694 5.761377 10.327925 6.781747 27 C 4.888407 7.255711 6.591166 10.609830 7.425903 28 C 6.138535 8.540386 7.941089 11.958260 8.807419 29 C 6.574916 8.973698 8.563277 12.979127 9.578879 30 C 5.853509 8.176287 7.947073 12.757354 9.094500 31 C 4.505103 6.810746 6.585070 11.495742 7.753085 32 H 6.788915 8.019797 7.120544 8.983410 7.223153 33 H 5.690467 7.598484 7.197691 11.301001 8.072299 34 H 2.504687 4.260995 3.244878 7.134555 3.842406 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817787 2.736323 2.724472 4.588994 2.160331 38 H 6.862290 5.069996 4.650051 2.672326 3.405782 39 H 6.185082 5.878842 4.636389 2.673430 3.405574 40 H 3.774804 4.025589 2.684693 4.598869 2.150006 41 H 4.927424 7.185824 6.345012 9.879727 6.994634 42 H 7.640293 10.040528 9.641593 14.004914 10.652591 43 H 6.486265 8.714667 8.629121 13.629428 9.850479 44 H 3.346450 5.072580 4.942848 9.818225 6.063552 45 H 2.568051 3.920141 3.501864 8.053017 4.426034 46 H 2.756480 4.792944 4.176468 8.557199 5.071415 47 H 2.695909 4.495545 4.397031 9.427639 5.582310 48 H 3.437556 5.712110 5.400471 10.232215 6.522818 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040640 9.090371 9.055524 7.963830 6.747988 27 C 8.745401 9.665195 9.434392 8.229435 7.135668 28 C 10.127241 11.051314 10.803426 9.580450 8.506764 29 C 10.857425 11.880525 11.761681 10.597281 9.443589 30 C 10.304819 11.424987 11.467206 10.398924 9.160049 31 C 8.941146 10.082198 10.179481 9.159735 7.891872 32 H 8.018108 8.471249 8.183209 7.399645 6.885431 33 H 9.083740 10.056165 10.119561 9.224157 8.159479 34 H 5.164903 6.049796 5.881152 4.765429 3.585574 35 H 6.797226 8.069098 8.395333 7.546510 6.170297 36 H 2.925421 4.245400 5.260433 5.277681 4.281516 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140751 8.776170 7.516127 6.523514 42 H 11.936920 12.950529 12.805812 11.622180 10.488540 43 H 11.010285 12.182479 12.310668 11.291781 10.020967 44 H 7.008320 8.169254 8.490637 7.734502 6.499909 45 H 5.359748 6.452217 6.740455 6.028816 4.845801 46 H 6.428559 7.414073 7.283409 6.127402 4.895916 47 H 6.782588 7.935667 8.076675 7.110071 5.797936 48 H 7.827493 8.928397 8.918415 7.807384 6.525357 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476038 6.264514 7.038962 7.092967 33 H 3.034793 3.512281 3.880236 3.869222 3.431283 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741193 4.020848 4.968503 5.019575 4.063757 36 H 7.287591 8.329540 9.607639 10.007339 9.163357 37 H 8.326108 9.169414 10.532894 11.146675 10.470426 38 H 10.063554 10.683270 12.069439 12.867068 12.364917 39 H 8.202680 8.286494 9.589963 10.701460 10.643116 40 H 5.939783 6.211894 7.563686 8.552703 8.362260 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983134 4.909234 4.960300 4.027790 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349245 3.698021 4.806159 5.522562 5.295050 47 H 4.008991 4.733384 5.660671 5.994461 5.439576 48 H 2.668670 3.179047 3.942080 4.286189 3.916995 31 32 33 34 35 31 C 0.000000 32 H 6.393491 0.000000 33 H 2.978159 4.163942 0.000000 34 H 4.435483 4.928627 4.897650 0.000000 35 H 2.794236 7.125435 4.732069 3.525415 0.000000 36 H 7.802139 8.839870 8.525084 5.301019 5.200431 37 H 9.088650 8.481706 9.249775 5.693084 6.803276 38 H 11.008781 9.237493 10.896730 7.073189 8.938335 39 H 9.476048 7.437475 9.508677 5.044906 8.090184 40 H 7.150024 6.496024 7.571608 2.796099 5.628847 41 H 3.371672 5.128914 4.093392 3.183356 4.515386 42 H 3.388312 7.799582 4.631035 6.936517 6.026706 43 H 2.134223 7.888162 3.953961 6.557564 4.531534 44 H 2.794352 5.163903 2.704164 3.625313 2.586072 45 H 4.097226 4.597397 3.802839 2.518757 3.093416 46 H 4.291460 7.307738 6.166826 2.638723 3.062679 47 H 4.444619 8.538646 6.761853 3.911825 2.516202 48 H 3.115894 7.775872 5.644764 3.736539 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307193 0.000000 38 H 4.710548 2.465337 0.000000 39 H 6.291956 4.959199 4.300408 0.000000 40 H 4.750642 4.297056 4.959206 2.480372 0.000000 41 H 8.262574 8.872412 10.181841 7.468393 5.552246 42 H 11.069571 12.229786 13.941315 11.687596 9.578404 43 H 9.649606 11.089921 13.089008 11.590435 9.267711 44 H 5.959345 7.005684 8.971304 8.263961 6.072731 45 H 4.826666 5.466971 7.273204 6.602129 4.538000 46 H 5.805918 6.864308 8.441861 6.355427 4.010060 47 H 5.389020 6.971811 8.869969 7.526449 5.130909 48 H 6.710888 8.106943 9.920534 8.073338 5.681929 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476709 5.957375 4.500020 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486291 6.131779 4.755637 4.373543 47 H 4.898593 6.915765 6.024322 4.920832 4.846717 48 H 3.518237 5.189459 4.628727 4.444694 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363021 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9459479627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000020 -0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3498 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2787 2668. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000131 -0.000003603 -0.000001683 2 9 -0.000001043 -0.000001558 -0.000000331 3 9 0.000001501 0.000003805 0.000001323 4 8 0.000000633 0.000001119 0.000000410 5 7 -0.000002504 0.000000860 0.000001133 6 7 -0.000002561 0.000001774 0.000001705 7 7 -0.000003686 0.000002669 0.000002497 8 7 0.000000666 -0.000001404 -0.000000905 9 7 0.000001255 0.000001264 0.000000262 10 6 -0.000003056 0.000002739 0.000002277 11 6 -0.000003031 0.000001665 0.000001598 12 6 -0.000001653 -0.000000168 0.000000399 13 6 0.000000008 -0.000000144 0.000000120 14 6 0.000000745 -0.000001242 -0.000000810 15 6 0.000002325 -0.000000999 -0.000001243 16 6 0.000000400 -0.000001875 -0.000001087 17 6 0.000000027 -0.000003268 -0.000001476 18 6 0.000000412 -0.000001936 -0.000001084 19 6 0.000000841 0.000000810 -0.000000127 20 6 0.000000498 -0.000001252 -0.000000799 21 6 -0.000000052 -0.000001949 -0.000000788 22 6 0.000000054 -0.000001272 -0.000000641 23 6 0.000001056 -0.000000023 -0.000000204 24 6 0.000001434 0.000000786 -0.000000172 25 6 0.000001465 0.000000014 -0.000000419 26 6 0.000000113 0.000000677 0.000000192 27 6 0.000000808 0.000001919 0.000000684 28 6 0.000001075 0.000002416 0.000000678 29 6 0.000000333 0.000001713 0.000000706 30 6 -0.000000240 0.000000289 0.000000226 31 6 -0.000000393 -0.000000242 -0.000000081 32 1 -0.000003490 0.000003577 0.000002818 33 1 -0.000003026 0.000001091 0.000001529 34 1 0.000000574 0.000000714 0.000000077 35 1 0.000000265 -0.000002160 -0.000001091 36 1 -0.000000163 -0.000004177 -0.000001878 37 1 -0.000000652 -0.000002987 -0.000001190 38 1 -0.000000371 -0.000001831 -0.000000747 39 1 0.000002091 0.000001809 0.000000163 40 1 0.000001803 0.000000633 -0.000000272 41 1 0.000001211 0.000002619 0.000000857 42 1 0.000000533 0.000002095 0.000000820 43 1 -0.000000719 -0.000000383 0.000000063 44 1 -0.000002254 -0.000001125 0.000000246 45 1 -0.000001911 -0.000000750 0.000000268 46 1 0.000002937 -0.000000164 -0.000000992 47 1 0.000003008 -0.000001896 -0.000001863 48 1 0.000002606 -0.000000649 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004177 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000059 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= -5.78D-11 DEPred=-8.44D-12 R= 6.84D+00 Trust test= 6.84D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-7.48142590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 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R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 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0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00147 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 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 0.000039 0.000004 NO Predicted change in Energy=-3.700636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962859 7.941718 6.658609 2 9 0 -2.021697 10.798215 2.891781 3 9 0 2.340161 9.548757 -0.065740 4 8 0 1.107785 8.410814 4.429563 5 7 0 1.137115 11.162263 5.060782 6 7 0 2.176242 10.890435 5.875287 7 7 0 2.718738 12.534296 4.423056 8 7 0 -0.480997 7.355500 6.489418 9 7 0 3.709321 4.232302 12.048006 10 6 0 3.097567 11.737436 5.457410 11 6 0 1.479970 12.138122 4.199625 12 6 0 -0.086320 10.389866 5.134536 13 6 0 -0.045578 9.171308 4.177169 14 6 0 -1.328648 8.303228 4.362003 15 6 0 -1.298307 7.074203 3.443602 16 6 0 -1.460453 7.856830 5.794846 17 6 0 -2.194782 7.253700 8.031977 18 6 0 -0.875199 7.013580 7.768240 19 6 0 2.936686 4.705247 11.327125 20 6 0 0.108122 6.427770 8.697545 21 6 0 -0.141865 6.379969 10.075016 22 6 0 0.780139 5.813306 10.940731 23 6 0 1.975525 5.291958 10.432130 24 6 0 2.241564 5.342693 9.059765 25 6 0 1.310150 5.908429 8.201738 26 6 0 0.055297 9.666598 2.739413 27 6 0 1.169651 9.361769 1.958932 28 6 0 1.256988 9.855261 0.666162 29 6 0 0.273917 10.652382 0.102189 30 6 0 -0.842608 10.962895 0.872027 31 6 0 -0.929581 10.468174 2.162358 32 1 0 4.074017 11.786720 5.917614 33 1 0 0.802416 12.521193 3.448689 34 1 0 0.991278 7.991005 5.300422 35 1 0 -2.195756 8.921212 4.114648 36 1 0 -2.751473 7.047903 8.934023 37 1 0 -1.055119 6.803931 10.478670 38 1 0 0.585978 5.779337 12.006704 39 1 0 3.170522 4.938109 8.674140 40 1 0 1.505541 5.945705 7.136339 41 1 0 1.963377 8.748349 2.365254 42 1 0 0.385681 11.017529 -0.911557 43 1 0 -1.644743 11.582279 0.488375 44 1 0 -0.932479 11.037356 4.898129 45 1 0 -0.174722 10.048377 6.167507 46 1 0 -0.407974 6.477755 3.652738 47 1 0 -2.184003 6.456650 3.607629 48 1 0 -1.277946 7.380577 2.395335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820203 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664637 4.225886 4.798064 0.000000 5 N 5.452958 3.849051 5.507445 2.823078 0.000000 6 N 5.976528 5.150971 6.092846 3.062718 1.347996 7 N 7.640028 5.275462 5.404262 4.426999 2.188767 8 N 2.555761 5.212392 7.465883 2.807297 4.376155 9 N 9.344697 12.640895 13.299705 9.070205 10.171623 10 C 7.251147 5.802710 5.989087 4.010252 2.081228 11 C 6.587499 3.970828 5.063406 3.752895 1.345898 12 C 4.073169 2.990382 5.799840 2.416510 1.448734 13 C 4.022433 2.864278 4.882264 1.404386 2.478596 14 C 2.841784 2.977722 5.883572 2.439743 3.839578 15 C 3.722846 3.833544 5.628264 2.923684 5.025812 16 C 1.735085 4.170674 7.187054 2.960868 4.267563 17 C 1.717396 6.246211 9.560649 5.022275 5.933499 18 C 2.539891 6.278357 8.839508 4.126893 5.347084 19 C 8.189898 11.526701 12.394063 8.040675 9.175978 20 C 3.985000 7.572569 9.566489 4.811180 6.058077 21 C 4.697756 8.640228 10.910390 6.128384 7.046182 22 C 6.072623 9.873459 11.727304 7.017813 7.956920 23 C 6.756355 10.156451 11.333956 6.819900 8.000924 24 C 6.293370 9.272656 10.048659 5.669003 7.146962 25 C 4.977361 7.950274 9.091981 4.531246 6.123587 26 C 5.238758 2.370164 3.619858 2.354004 2.965822 27 C 6.417254 3.621917 2.346136 2.648049 3.586685 28 C 7.574839 4.073367 1.342717 4.033842 4.586427 29 C 7.798145 3.615651 2.348522 4.944303 5.058926 30 C 6.863491 2.344520 3.606829 4.793038 4.637319 31 C 5.543778 1.354143 4.062138 3.677473 3.626824 32 H 8.052996 6.876812 6.619310 4.733875 3.122419 33 H 6.741845 3.354760 4.852963 4.236812 2.134843 34 H 4.181184 4.770743 5.748197 0.973760 3.183641 35 H 2.831889 2.246962 6.200323 3.357538 4.126198 36 H 2.453792 7.148852 10.638362 6.086177 6.859378 37 H 4.418925 8.628410 11.412562 6.622077 7.290710 38 H 6.772906 10.727112 12.768304 8.038036 8.804856 39 H 7.120562 9.733224 9.916304 5.859266 7.478716 40 H 4.917203 7.348777 8.096204 3.682608 5.626380 41 H 6.584175 4.512205 2.586958 2.259943 3.711544 42 H 8.830671 4.506544 2.587023 5.986982 6.021165 43 H 7.284429 2.556015 4.507962 5.759129 5.368617 44 H 4.099355 2.295434 6.129119 3.358713 2.079730 45 H 3.528867 3.834574 6.740002 2.710514 2.046094 46 H 4.207836 4.674347 5.550710 2.576373 5.129766 47 H 3.481454 4.403176 6.597183 3.915379 5.940056 48 H 4.618368 3.532686 4.883502 3.300180 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464733 6.428692 0.000000 9 N 9.207797 11.315663 7.629616 0.000000 10 C 1.319421 1.359553 5.750872 10.006861 0.000000 11 C 2.202126 1.319630 5.653496 11.360858 2.087867 12 C 2.432790 3.601824 3.346469 10.005926 3.472366 13 C 3.282604 4.360229 2.972078 10.022132 4.254808 14 C 4.611716 5.855510 2.478426 10.051280 5.708335 15 C 5.705192 6.848985 3.166089 10.353188 6.717505 16 C 4.736537 6.420758 1.301190 8.886269 5.995708 17 C 6.081366 8.065463 2.308010 7.753436 7.398733 18 C 5.284371 7.388163 1.381191 6.860739 6.590723 19 C 8.279937 10.440674 6.489053 1.157718 9.161393 20 C 5.670771 7.897862 2.466489 5.386493 6.901291 21 C 6.584501 8.831956 3.731378 4.830817 7.779375 22 C 7.306509 9.560856 4.876783 3.507953 8.398369 23 C 7.221361 9.439957 5.083078 2.596146 8.218942 24 C 6.397078 8.570060 4.250931 3.509539 7.389347 25 C 5.566227 7.756589 2.869541 4.833136 6.686070 26 C 3.978680 4.260547 4.437491 11.381273 4.575072 27 C 4.322949 4.305404 5.222553 11.599603 4.647581 28 C 5.389954 4.840268 6.571128 12.929733 5.466843 29 C 6.083105 5.309298 7.227449 13.990067 6.150506 30 C 5.843913 5.268994 6.685742 13.817506 6.095132 31 C 4.859041 4.763386 5.349151 12.575037 5.355960 32 H 2.099207 2.151594 6.380504 9.735705 1.080589 33 H 3.230348 2.149850 6.130054 12.292439 3.149119 34 H 3.184541 4.939168 1.996290 8.188132 4.300796 35 H 5.108039 6.107516 3.321353 10.945044 6.144379 36 H 6.957248 8.965073 3.350487 7.704957 8.263766 37 H 6.952146 9.151477 4.067920 5.637019 8.172963 38 H 8.139198 10.377373 5.836366 3.485727 9.203276 39 H 6.652244 8.716529 4.893913 3.488759 7.522202 40 H 5.146887 7.227951 2.520389 5.649502 6.236786 41 H 4.117545 4.374759 4.992367 10.825835 4.447748 42 H 7.020221 6.016796 8.302771 15.001205 6.959621 43 H 6.640587 5.952144 7.431856 14.707591 6.870581 44 H 3.261989 3.974658 4.036348 10.907604 4.128459 45 H 2.514257 4.194641 2.729288 9.137439 3.750338 46 H 5.575808 6.859403 2.970273 9.616377 6.573424 47 H 6.619098 7.851087 3.465959 10.531807 7.694372 48 H 6.029974 6.829785 4.171004 11.311876 6.892289 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756166 2.548381 1.560127 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956438 2.519246 1.506546 2.483373 17 C 7.214451 4.761966 4.812052 3.914129 4.678575 18 C 6.674036 4.354083 4.270814 3.670321 4.345709 19 C 10.400524 8.933175 8.942118 8.924767 9.257270 20 C 7.397389 5.332077 5.290030 4.937466 5.477210 21 C 8.384921 6.363231 6.525753 6.143769 6.767198 22 C 9.270144 7.443625 7.596299 7.343457 7.881417 23 C 9.271443 7.635730 7.632742 7.538684 7.920473 24 C 8.389210 6.804442 6.612795 6.601527 6.860765 25 C 7.406404 5.607240 5.355515 5.238500 5.550039 26 C 3.204738 2.505951 1.524018 2.531182 3.008096 27 C 3.581221 3.566358 2.536461 3.624467 3.678046 28 C 4.212664 4.696451 3.806789 4.770070 4.688070 29 C 4.522275 5.052049 4.347542 5.121792 5.142013 30 C 4.224741 4.366843 3.843047 4.414748 4.684292 31 C 3.570031 3.090479 2.553974 3.112023 3.646449 32 H 3.131142 4.457894 5.180791 6.613882 7.562435 33 H 1.081539 2.859105 3.531501 4.813190 5.838044 34 H 4.318466 2.635008 1.931291 2.521938 3.087152 35 H 4.885355 2.765292 2.165576 1.093144 2.160361 36 H 8.138179 5.719078 5.870125 4.950114 5.679533 37 H 8.620131 6.508246 6.806802 6.303675 7.044456 38 H 10.108603 8.302750 8.556048 8.275100 8.863065 39 H 8.644040 7.270315 6.963191 7.082449 7.203601 40 H 6.853537 5.127553 4.644047 4.613836 4.771936 41 H 3.884477 3.816381 2.738217 3.875896 3.821542 42 H 5.345781 6.096883 5.430437 6.173879 6.111714 43 H 4.883254 5.043544 4.687996 5.084986 5.401494 44 H 2.742171 1.091383 2.188267 2.814221 4.237460 45 H 3.313246 1.091540 2.178847 2.763500 4.186623 46 H 5.991925 4.195688 2.767957 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240168 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025208 2.502091 3.721552 1.400788 22 C 5.972971 4.402924 3.774322 2.455156 2.420962 23 C 6.315767 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938569 3.764853 2.455698 2.420779 25 C 4.155194 3.758074 2.486972 3.723078 1.400146 26 C 3.861144 6.236680 5.761374 10.327933 6.781750 27 C 4.888407 7.255704 6.591166 10.609837 7.425907 28 C 6.138535 8.540379 7.941089 11.958268 8.807423 29 C 6.574914 8.973686 8.563275 12.979135 9.578882 30 C 5.853505 8.176270 7.947069 12.757363 9.094503 31 C 4.505098 6.810727 6.585066 11.495751 7.753087 32 H 6.788922 8.019766 7.120564 8.983518 7.223205 33 H 5.690457 7.598434 7.197688 11.301056 8.072319 34 H 2.504684 4.260984 3.244876 7.134561 3.842409 35 H 2.120530 4.257471 4.328009 9.804904 5.703337 36 H 3.489345 1.079789 2.209215 6.600768 2.935604 37 H 4.817790 2.736317 2.724473 4.588993 2.160332 38 H 6.862291 5.069993 4.650051 2.672326 3.405782 39 H 6.185078 5.878845 4.636388 2.673430 3.405574 40 H 3.774800 4.025594 2.684693 4.598869 2.150006 41 H 4.927425 7.185820 6.345014 9.879733 6.994638 42 H 7.640292 10.040517 9.641592 14.004922 10.652593 43 H 6.486260 8.714646 8.629116 13.629437 9.850480 44 H 3.346432 5.072521 4.942833 9.818250 6.063555 45 H 2.568046 3.920090 3.501857 8.053046 4.426046 46 H 2.756480 4.792964 4.176453 8.557146 5.071383 47 H 2.695913 4.495582 4.397024 9.427592 5.582285 48 H 3.437558 5.712129 5.400463 10.232174 6.522797 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416582 2.791422 2.407781 1.387011 0.000000 26 C 8.040640 9.090373 9.055532 7.963842 6.747999 27 C 8.745401 9.665197 9.434399 8.229448 7.135680 28 C 10.127240 11.051315 10.803433 9.580462 8.506776 29 C 10.857425 11.880527 11.761688 10.597293 9.443600 30 C 10.304818 11.424990 11.467213 10.398935 9.160058 31 C 8.941145 10.082201 10.179488 9.159746 7.891881 32 H 8.018143 8.471305 8.183303 7.399762 6.885528 33 H 9.083750 10.056189 10.119608 9.224217 8.159529 34 H 5.164901 6.049796 5.881158 4.765442 3.585588 35 H 6.797233 8.069104 8.395335 7.546509 6.170295 36 H 2.925416 4.245397 5.260436 5.277687 4.281521 37 H 1.084764 2.136121 3.387186 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145908 1.083809 41 H 8.335569 9.140751 8.776176 7.516140 6.523527 42 H 11.936920 12.950531 12.805819 11.622191 10.488550 43 H 11.010284 12.182481 12.310676 11.291791 10.020975 44 H 7.008316 8.169260 8.490657 7.734530 6.499932 45 H 5.359750 6.452228 6.740481 6.028852 4.845834 46 H 6.428533 7.414037 7.283360 6.127345 4.895864 47 H 6.782574 7.935642 8.076633 7.110017 5.797887 48 H 7.827478 8.928373 8.918379 7.807340 6.525319 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544907 5.476029 6.264498 7.038938 7.092943 33 H 3.034793 3.512292 3.880243 3.869215 3.431266 34 H 3.200381 3.616126 5.002242 5.883805 5.639677 35 H 2.741188 4.020841 4.968496 5.019568 4.063751 36 H 7.287573 8.329531 9.607630 10.007324 9.163335 37 H 8.326103 9.169409 10.532890 11.146670 10.470422 38 H 10.063554 10.683268 12.069438 12.867068 12.364917 39 H 8.202696 8.286512 9.589980 10.701476 10.643131 40 H 5.939799 6.211913 7.563703 8.552717 8.362273 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741302 3.983142 4.909243 4.960306 4.027794 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349254 3.698029 4.806172 5.522580 5.295068 47 H 4.008993 4.733382 5.660672 5.994467 5.439586 48 H 2.668674 3.179041 3.942080 4.286200 3.917013 31 32 33 34 35 31 C 0.000000 32 H 6.393474 0.000000 33 H 2.978145 4.163942 0.000000 34 H 4.435483 4.928657 4.897671 0.000000 35 H 2.794231 7.125439 4.732061 3.525412 0.000000 36 H 7.802114 8.839820 8.525016 5.301007 5.200431 37 H 9.088646 8.481713 9.249764 5.693077 6.803286 38 H 11.008781 9.237537 10.896747 7.073186 8.938343 39 H 9.476063 7.437621 9.508755 5.044924 8.090181 40 H 7.150037 6.496138 7.571669 2.796124 5.628841 41 H 3.371672 5.128914 4.093411 3.183357 4.515379 42 H 3.388311 7.799555 4.631028 6.936517 6.026698 43 H 2.134222 7.888134 3.953935 6.557564 4.531528 44 H 2.794355 5.163904 2.704165 3.625319 2.586074 45 H 4.097226 4.597398 3.802839 2.518763 3.093430 46 H 4.291474 7.307737 6.166832 2.638692 3.062679 47 H 4.444626 8.538647 6.761851 3.911803 2.516201 48 H 3.115910 7.775864 5.644767 3.736514 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307179 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291963 4.959199 4.300408 0.000000 40 H 4.750650 4.297057 4.959206 2.480372 0.000000 41 H 8.262569 8.872406 10.181838 7.468412 5.552268 42 H 11.069557 12.229782 13.941314 11.687612 9.578419 43 H 9.649579 11.089916 13.089009 11.590450 9.267722 44 H 5.959271 7.005666 8.971305 8.264000 6.072762 45 H 4.826603 5.466960 7.273210 6.602174 4.538042 46 H 5.805947 6.864294 8.441829 6.355362 4.009999 47 H 5.389070 6.971814 8.869950 7.526383 5.130847 48 H 6.710916 8.106940 9.920514 8.073284 5.681882 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530094 0.000000 44 H 4.476717 5.957381 4.500021 0.000000 45 H 4.551777 7.167039 6.063527 1.778650 0.000000 46 H 3.526545 6.486310 6.131798 4.755635 4.373535 47 H 4.898585 6.915773 6.024335 4.920830 4.846719 48 H 3.518221 5.189471 4.628751 4.444701 4.750110 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461704277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000057 0.000018 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2015 1067. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3123 1512. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000052 -0.000003733 -0.000001847 2 9 -0.000001064 -0.000001523 -0.000000481 3 9 0.000001701 0.000003728 0.000001199 4 8 0.000000585 0.000001153 0.000000165 5 7 -0.000002385 0.000001076 0.000001308 6 7 -0.000002536 0.000001614 0.000001530 7 7 -0.000003332 0.000002689 0.000002307 8 7 0.000000696 -0.000000962 -0.000000641 9 7 0.000001153 0.000001269 0.000000231 10 6 -0.000003352 0.000002859 0.000002439 11 6 -0.000003088 0.000001445 0.000001770 12 6 -0.000001811 -0.000000451 0.000000341 13 6 -0.000000143 0.000000194 -0.000000171 14 6 0.000000621 -0.000001479 -0.000000892 15 6 0.000002486 -0.000000925 -0.000001199 16 6 0.000000572 -0.000001827 -0.000001118 17 6 0.000000096 -0.000003384 -0.000001780 18 6 0.000000432 -0.000002026 -0.000000874 19 6 0.000001080 0.000000740 -0.000000045 20 6 0.000000668 -0.000001291 -0.000000778 21 6 -0.000000017 -0.000001954 -0.000001042 22 6 0.000000404 -0.000001445 -0.000000698 23 6 0.000000746 0.000000113 -0.000000274 24 6 0.000001561 0.000000687 0.000000152 25 6 0.000001148 0.000000190 -0.000000311 26 6 0.000000159 0.000000476 0.000000308 27 6 0.000000798 0.000002010 0.000000656 28 6 0.000000752 0.000002518 0.000001103 29 6 0.000000480 0.000001570 0.000000589 30 6 -0.000000324 0.000000305 0.000000237 31 6 -0.000000393 -0.000000164 0.000000193 32 1 -0.000003470 0.000003617 0.000002801 33 1 -0.000003061 0.000001111 0.000001512 34 1 0.000000630 0.000000661 0.000000248 35 1 0.000000244 -0.000002061 -0.000001023 36 1 -0.000000151 -0.000004197 -0.000001972 37 1 -0.000000662 -0.000002999 -0.000001231 38 1 -0.000000328 -0.000001845 -0.000000808 39 1 0.000002008 0.000001833 0.000000216 40 1 0.000001763 0.000000649 -0.000000297 41 1 0.000001275 0.000002603 0.000000816 42 1 0.000000484 0.000002092 0.000000822 43 1 -0.000000697 -0.000000395 0.000000016 44 1 -0.000002240 -0.000001048 0.000000165 45 1 -0.000001782 -0.000000740 0.000000275 46 1 0.000002877 -0.000000191 -0.000001013 47 1 0.000002889 -0.000001954 -0.000001842 48 1 0.000002579 -0.000000610 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004197 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000061 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= 3.96D-11 DEPred=-3.70D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.29074361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635487D-03 Quartic linear search produced a step of -0.79729. Iteration 1 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 -0.00000 0.00000 2.49374 R13 2.45889 0.00000 -0.00000 0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 0.00000 -0.00000 0.00000 -0.00000 2.06271 R21 2.94821 0.00000 -0.00000 0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 -0.00000 0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 -0.00000 0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 -0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 0.00000 2.62916 R49 2.04711 -0.00000 -0.00000 0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 -0.00000 -0.00000 0.00000 -0.00000 1.56204 A2 1.87122 0.00000 -0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 -0.00000 -0.00000 0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 -0.00000 0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 -0.00000 0.00000 -0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 -0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 -0.00000 0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 -0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 -0.00000 0.00000 -0.00000 1.85810 A18 1.93153 0.00000 -0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 -0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 -0.00000 0.00000 -0.00000 1.86625 A24 1.92048 0.00000 -0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 0.00000 1.92783 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 -0.00000 0.00000 -0.00000 1.91093 A31 1.91031 0.00000 -0.00000 0.00000 0.00000 1.91031 A32 1.88948 -0.00000 -0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 -0.00000 0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 0.00000 1.89846 A38 1.89426 0.00000 -0.00000 0.00000 -0.00000 1.89426 A39 1.98767 0.00000 -0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 -0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A43 2.11043 -0.00000 -0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 -0.00000 0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 -0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 -0.00000 0.00000 2.09066 A50 2.08147 -0.00000 -0.00000 0.00000 0.00000 2.08147 A51 2.10539 0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 -0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 0.00000 2.10355 A56 2.09274 -0.00000 -0.00000 0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 0.00000 -0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 -0.00000 -0.00000 0.00000 0.00000 2.10061 A60 2.08747 0.00000 -0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 -0.00000 -0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 0.00000 2.10317 A63 2.10452 0.00000 0.00000 -0.00000 0.00000 2.10452 A64 2.08301 -0.00000 -0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 -0.00000 0.00000 -0.00000 2.09563 A66 2.10594 -0.00000 -0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 -0.00000 0.00000 0.00000 2.08803 A70 2.09429 0.00000 0.00000 -0.00000 0.00000 2.09429 A71 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 -0.00000 0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 -0.00000 0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 -0.00000 0.00000 2.14072 A75 2.06298 -0.00000 -0.00000 0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 -0.00000 0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 0.00000 0.00000 -0.00000 0.00000 2.07865 A79 2.12434 -0.00000 -0.00000 0.00000 -0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08020 A81 2.07909 0.00000 0.00000 -0.00000 0.00000 2.07909 A82 2.05505 -0.00000 -0.00000 0.00000 -0.00000 2.05504 A83 2.14899 -0.00000 -0.00000 0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12136 -0.00000 -0.00001 0.00000 -0.00001 3.12135 D3 0.00730 0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 0.00000 -0.00002 -0.00000 -0.00002 1.21175 D6 -0.90988 -0.00000 -0.00002 -0.00000 -0.00002 -0.90990 D7 -3.00710 0.00000 -0.00002 -0.00000 -0.00002 -3.00712 D8 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 0.00000 -0.00000 0.00000 -0.00000 -0.00847 D11 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D12 -3.07727 0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 0.00000 0.00000 -0.00000 -0.00000 0.07166 D14 -1.57957 0.00000 -0.00000 0.00000 -0.00000 -1.57957 D15 2.56553 0.00000 -0.00000 0.00000 0.00000 2.56553 D16 0.51207 -0.00000 -0.00000 0.00000 0.00000 0.51207 D17 1.48217 -0.00000 -0.00000 0.00000 0.00000 1.48217 D18 -0.65592 -0.00000 -0.00000 0.00000 0.00000 -0.65591 D19 -2.70937 -0.00000 -0.00000 0.00000 0.00000 -2.70937 D20 -0.00332 -0.00000 -0.00000 0.00000 -0.00000 -0.00332 D21 3.13159 -0.00000 -0.00000 0.00000 -0.00000 3.13159 D22 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D23 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D24 0.00591 -0.00000 -0.00000 -0.00000 -0.00000 0.00591 D25 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 0.00000 -0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12795 0.00000 0.00001 -0.00000 0.00001 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3.13820 D100 0.00401 0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 0.00000 0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 -0.00000 0.00000 -0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 0.00000 0.00000 -3.13028 D108 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D122 0.00147 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.622821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962884 7.941641 6.658584 2 9 0 -2.021695 10.798228 2.891787 3 9 0 2.340155 9.548758 -0.065742 4 8 0 1.107772 8.410796 4.429552 5 7 0 1.137133 11.162239 5.060791 6 7 0 2.176254 10.890394 5.875298 7 7 0 2.718775 12.534255 4.423076 8 7 0 -0.480998 7.355516 6.489419 9 7 0 3.709345 4.232375 12.048023 10 6 0 3.097590 11.737387 5.457428 11 6 0 1.480002 12.138098 4.199640 12 6 0 -0.086312 10.389858 5.134538 13 6 0 -0.045584 9.171303 4.177166 14 6 0 -1.328662 8.303236 4.362002 15 6 0 -1.298345 7.074220 3.443586 16 6 0 -1.460462 7.856821 5.794840 17 6 0 -2.194801 7.253631 8.031952 18 6 0 -0.875206 7.013564 7.768231 19 6 0 2.936706 4.705306 11.327136 20 6 0 0.108123 6.427774 8.697541 21 6 0 -0.141869 6.379972 10.075012 22 6 0 0.780142 5.813327 10.940731 23 6 0 1.975539 5.291999 10.432136 24 6 0 2.241583 5.342736 9.059773 25 6 0 1.310162 5.908454 8.201741 26 6 0 0.055292 9.666599 2.739412 27 6 0 1.169644 9.361768 1.958929 28 6 0 1.256983 9.855266 0.666162 29 6 0 0.273916 10.652394 0.102193 30 6 0 -0.842607 10.962910 0.872033 31 6 0 -0.929581 10.468184 2.162362 32 1 0 4.074040 11.786656 5.917636 33 1 0 0.802455 12.521180 3.448704 34 1 0 0.991272 7.991000 5.300418 35 1 0 -2.195764 8.921233 4.114662 36 1 0 -2.751497 7.047801 8.933987 37 1 0 -1.055132 6.803921 10.478660 38 1 0 0.585977 5.779357 12.006704 39 1 0 3.170549 4.938168 8.674153 40 1 0 1.505557 5.945732 7.136342 41 1 0 1.963367 8.748341 2.365248 42 1 0 0.385681 11.017544 -0.911552 43 1 0 -1.644738 11.582299 0.488384 44 1 0 -0.932462 11.037360 4.898131 45 1 0 -0.174722 10.048366 6.167508 46 1 0 -0.408015 6.477762 3.652703 47 1 0 -2.184044 6.456674 3.607617 48 1 0 -1.277996 7.380607 2.395322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820237 0.000000 3 F 8.713300 5.416076 0.000000 4 O 4.664647 4.225886 4.798061 0.000000 5 N 5.453012 3.849062 5.507442 2.823076 0.000000 6 N 5.976573 5.150982 6.092848 3.062718 1.347996 7 N 7.640082 5.275481 5.404261 4.426995 2.188767 8 N 2.555761 5.212386 7.465879 2.807288 4.376125 9 N 9.344696 12.640882 13.299696 9.070197 10.171563 10 C 7.251194 5.802725 5.989091 4.010250 2.081227 11 C 6.587556 3.970846 5.063400 3.752891 1.345897 12 C 4.073223 2.990386 5.799836 2.416511 1.448734 13 C 4.022455 2.864280 4.882263 1.404386 2.478596 14 C 2.841781 2.977719 5.883575 2.439743 3.839577 15 C 3.722810 3.833529 5.628268 2.923691 5.025814 16 C 1.735085 4.170681 7.187055 2.960866 4.267566 17 C 1.717396 6.246233 9.560653 5.022281 5.933532 18 C 2.539891 6.278362 8.839507 4.126892 5.347079 19 C 8.189897 11.526689 12.394054 8.040667 9.175921 20 C 3.985000 7.572567 9.566485 4.811175 6.058050 21 C 4.697757 8.640223 10.910386 6.128382 7.046157 22 C 6.072623 9.873451 11.727299 7.017809 7.956884 23 C 6.756354 10.156442 11.333949 6.819893 8.000874 24 C 6.293369 9.272647 10.048650 5.668992 7.146907 25 C 4.977359 7.950269 9.091973 4.531235 6.123542 26 C 5.238776 2.370164 3.619858 2.354003 2.965825 27 C 6.417266 3.621917 2.346136 2.648047 3.586684 28 C 7.574851 4.073366 1.342717 4.033840 4.586427 29 C 7.798161 3.615651 2.348522 4.944301 5.058931 30 C 6.863513 2.344520 3.606829 4.793037 4.637327 31 C 5.543803 1.354142 4.062138 3.677473 3.626832 32 H 8.053040 6.876826 6.619316 4.733874 3.122419 33 H 6.741905 3.354779 4.852952 4.236807 2.134843 34 H 4.181196 4.770744 5.748197 0.973760 3.183623 35 H 2.831892 2.246961 6.200333 3.357537 4.126194 36 H 2.453792 7.148881 10.638366 6.086185 6.859423 37 H 4.418926 8.628405 11.412559 6.622077 7.290697 38 H 6.772907 10.727102 12.768299 8.038033 8.804822 39 H 7.120560 9.733214 9.916293 5.859252 7.478651 40 H 4.917202 7.348773 8.096195 3.682593 5.626330 41 H 6.584182 4.512205 2.586957 2.259940 3.711538 42 H 8.830686 4.506544 2.587024 5.986980 6.021170 43 H 7.284454 2.556015 4.507962 5.759128 5.368628 44 H 4.099425 2.295437 6.129109 3.358714 2.079730 45 H 3.528923 3.834573 6.740001 2.710519 2.046094 46 H 4.207804 4.674332 5.550701 2.576378 5.129768 47 H 3.481396 4.403164 6.597191 3.915383 5.940057 48 H 4.618334 3.532662 4.883516 3.300193 5.219034 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464695 6.428660 0.000000 9 N 9.207720 11.315576 7.629617 0.000000 10 C 1.319421 1.359553 5.750834 10.006767 0.000000 11 C 2.202126 1.319630 5.653468 11.360789 2.087867 12 C 2.432791 3.601824 3.346447 10.005892 3.472366 13 C 3.282605 4.360230 2.972067 10.022120 4.254809 14 C 4.611713 5.855511 2.478429 10.051285 5.708333 15 C 5.705195 6.848988 3.166115 10.353230 6.717509 16 C 4.736533 6.420759 1.301190 8.886270 5.995705 17 C 6.081392 8.065495 2.308009 7.753435 7.398760 18 C 5.284356 7.388152 1.381192 6.860738 6.590708 19 C 8.279864 10.440593 6.489054 1.157718 9.161306 20 C 5.670732 7.897826 2.466489 5.386493 6.901248 21 C 6.584466 8.831922 3.731376 4.830817 7.779336 22 C 7.306460 9.560806 4.876782 3.507953 8.398314 23 C 7.221294 9.439888 5.083079 2.596146 8.218865 24 C 6.397004 8.569984 4.250935 3.509539 7.389262 25 C 5.566164 7.756529 2.869545 4.833136 6.686001 26 C 3.978685 4.260554 4.437484 11.381262 4.575079 27 C 4.322951 4.305404 5.222548 11.599593 4.647584 28 C 5.389958 4.840272 6.571123 12.929723 5.466850 29 C 6.083114 5.309310 7.227445 13.990056 6.150520 30 C 5.843924 5.269011 6.685737 13.817493 6.095147 31 C 4.859050 4.763400 5.349145 12.575024 5.355973 32 H 2.099207 2.151594 6.380464 9.735595 1.080589 33 H 3.230347 2.149850 6.130031 12.292379 3.149119 34 H 3.184518 4.939146 1.996283 8.188123 4.300772 35 H 5.108031 6.107516 3.321350 10.945041 6.144375 36 H 6.957286 8.965119 3.350487 7.704954 8.263806 37 H 6.952126 9.151459 4.067914 5.637019 8.172941 38 H 8.139154 10.377325 5.836364 3.485726 9.203224 39 H 6.652158 8.716438 4.893918 3.488759 7.522102 40 H 5.146819 7.227887 2.520397 5.649502 6.236713 41 H 4.117543 4.374751 4.992362 10.825826 4.447745 42 H 7.020231 6.016809 8.302768 15.001194 6.959635 43 H 6.640600 5.952166 7.431852 14.707578 6.870599 44 H 3.261989 3.974657 4.036334 10.907573 4.128459 45 H 2.514257 4.194641 2.729262 9.137405 3.750338 46 H 5.575813 6.859402 2.970309 9.616434 6.573427 47 H 6.619097 7.851089 3.465987 10.531856 7.694374 48 H 6.029982 6.829792 4.171027 11.311921 6.892299 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548379 1.560126 0.000000 15 C 5.825263 3.914306 2.550550 1.534563 0.000000 16 C 5.433261 2.956444 2.519248 1.506547 2.483373 17 C 7.214486 4.762000 4.812065 3.914128 4.678560 18 C 6.674031 4.354085 4.270815 3.670323 4.345720 19 C 10.400460 8.933143 8.942106 8.924772 9.257309 20 C 7.397361 5.332063 5.290025 4.937469 5.477233 21 C 8.384895 6.363218 6.525747 6.143769 6.767217 22 C 9.270105 7.443605 7.596291 7.343458 7.881443 23 C 9.271388 7.635702 7.632731 7.538688 7.920509 24 C 8.389150 6.804410 6.612784 6.601535 6.860808 25 C 7.406356 5.607214 5.355505 5.238508 5.550077 26 C 3.204742 2.505950 1.524018 2.531183 3.008093 27 C 3.581217 3.566355 2.536460 3.624470 3.678050 28 C 4.212663 4.696448 3.806789 4.770073 4.688070 29 C 4.522282 5.052048 4.347542 5.121794 5.142007 30 C 4.224755 4.366844 3.843047 4.414748 4.684281 31 C 3.570043 3.090480 2.553975 3.112022 3.646438 32 H 3.131142 4.457894 5.180793 6.613880 7.562440 33 H 1.081539 2.859104 3.531502 4.813193 5.838044 34 H 4.318447 2.634999 1.931290 2.521946 3.087176 35 H 4.885356 2.765284 2.165575 1.093144 2.160361 36 H 8.138227 5.719122 5.870142 4.950114 5.679512 37 H 8.620118 6.508240 6.806799 6.303671 7.044464 38 H 10.108566 8.302731 8.556040 8.275100 8.863088 39 H 8.643969 7.270278 6.963177 7.082459 7.203650 40 H 6.853485 5.127525 4.644036 4.613847 4.771981 41 H 3.884467 3.816376 2.738217 3.875900 3.821552 42 H 5.345789 6.096882 5.430437 6.173881 6.111707 43 H 4.883272 5.043546 4.687997 5.084986 5.401480 44 H 2.742170 1.091383 2.188266 2.814222 4.237457 45 H 3.313245 1.091540 2.178847 2.763496 4.186624 46 H 5.991923 4.195690 2.767956 2.164035 1.091870 47 H 6.786332 4.711889 3.502371 2.170383 1.092123 48 H 5.787559 4.240166 2.810765 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430589 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715892 3.025211 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774321 2.455155 2.420962 23 C 6.315768 5.196212 4.264613 1.438428 2.790349 24 C 5.539453 4.938566 3.764853 2.455697 2.420779 25 C 4.155197 3.758071 2.486972 3.723078 1.400146 26 C 3.861146 6.236691 5.761375 10.327923 6.781746 27 C 4.888408 7.255710 6.591165 10.609828 7.425902 28 C 6.138537 8.540385 7.941089 11.958258 8.807419 29 C 6.574917 8.973697 8.563277 12.979124 9.578878 30 C 5.853509 8.176284 7.947072 12.757351 9.094499 31 C 4.505103 6.810743 6.585069 11.495740 7.753083 32 H 6.788917 8.019789 7.120545 8.983415 7.223156 33 H 5.690465 7.598472 7.197687 11.301000 8.072297 34 H 2.504687 4.260992 3.244877 7.134552 3.842404 35 H 2.120529 4.257471 4.328007 9.804901 5.703333 36 H 3.489345 1.079789 2.209214 6.600765 2.935603 37 H 4.817785 2.736323 2.724472 4.588994 2.160331 38 H 6.862289 5.069996 4.650051 2.672326 3.405782 39 H 6.185082 5.878842 4.636388 2.673430 3.405574 40 H 3.774805 4.025589 2.684693 4.598869 2.150006 41 H 4.927425 7.185823 6.345012 9.879725 6.994633 42 H 7.640295 10.040527 9.641593 14.004912 10.652590 43 H 6.486265 8.714664 8.629120 13.629425 9.850478 44 H 3.346446 5.072567 4.942843 9.818222 6.063548 45 H 2.568049 3.920129 3.501859 8.053014 4.426031 46 H 2.756483 4.792953 4.176472 8.557201 5.071418 47 H 2.695909 4.495553 4.397032 9.427638 5.582310 48 H 3.437557 5.712115 5.400473 10.232217 6.522820 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040635 9.090366 9.055522 7.963832 6.747991 27 C 8.745396 9.665191 9.434390 8.229438 7.135672 28 C 10.127236 11.051309 10.803425 9.580453 8.506768 29 C 10.857420 11.880520 11.761679 10.597284 9.443593 30 C 10.304813 11.424982 11.467204 10.398927 9.160052 31 C 8.941140 10.082193 10.179479 9.159737 7.891875 32 H 8.018098 8.471241 8.183215 7.399665 6.885450 33 H 9.083729 10.056155 10.119561 9.224166 8.159490 34 H 5.164897 6.049791 5.881150 4.765431 3.585577 35 H 6.797224 8.069097 8.395332 7.546510 6.170297 36 H 2.925421 4.245400 5.260433 5.277681 4.281515 37 H 1.084764 2.136122 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335565 9.140746 8.776169 7.516130 6.523518 42 H 11.936915 12.950524 12.805810 11.622182 10.488544 43 H 11.010280 12.182473 12.310666 11.291783 10.020970 44 H 7.008309 8.169245 8.490634 7.734505 6.499914 45 H 5.359736 6.452207 6.740452 6.028820 4.845808 46 H 6.428565 7.414077 7.283411 6.127402 4.895915 47 H 6.782592 7.935670 8.076674 7.110066 5.797930 48 H 7.827496 8.928400 8.918417 7.807385 6.525358 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544915 5.476035 6.264508 7.038954 7.092960 33 H 3.034795 3.512285 3.880237 3.869219 3.431278 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741193 4.020849 4.968505 5.019576 4.063757 36 H 7.287587 8.329539 9.607638 10.007337 9.163354 37 H 8.326099 9.169406 10.532887 11.146667 10.470418 38 H 10.063547 10.683263 12.069431 12.867061 12.364909 39 H 8.202685 8.286500 9.589969 10.701466 10.643121 40 H 5.939791 6.211903 7.563695 8.552711 8.362268 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741297 3.983134 4.909234 4.960299 4.027789 45 H 3.456949 4.471115 5.687871 6.111806 5.415212 46 H 3.349244 3.698022 4.806160 5.522563 5.295049 47 H 4.008993 4.733388 5.660676 5.994467 5.439580 48 H 2.668673 3.179053 3.942087 4.286194 3.916998 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978157 4.163942 0.000000 34 H 4.435483 4.928633 4.897655 0.000000 35 H 2.794236 7.125434 4.732065 3.525415 0.000000 36 H 7.802135 8.839857 8.525067 5.301016 5.200431 37 H 9.088641 8.481686 9.249754 5.693076 6.803273 38 H 11.008773 9.237477 10.896715 7.073182 8.938333 39 H 9.476053 7.437505 9.508694 5.044911 8.090185 40 H 7.150031 6.496056 7.571627 2.796109 5.628849 41 H 3.371672 5.128914 4.093398 3.183356 4.515387 42 H 3.388311 7.799572 4.631032 6.936517 6.026707 43 H 2.134222 7.888153 3.953954 6.557565 4.531534 44 H 2.794351 5.163903 2.704162 3.625313 2.586069 45 H 4.097225 4.597398 3.802838 2.518758 3.093415 46 H 4.291458 7.307742 6.166827 2.638722 3.062679 47 H 4.444620 8.538648 6.761853 3.911824 2.516204 48 H 3.115894 7.775877 5.644766 3.736541 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307194 0.000000 38 H 4.710549 2.465337 0.000000 39 H 6.291955 4.959199 4.300408 0.000000 40 H 4.750641 4.297057 4.959206 2.480372 0.000000 41 H 8.262573 8.872404 10.181834 7.468399 5.552256 42 H 11.069570 12.229778 13.941307 11.687602 9.578413 43 H 9.649601 11.089912 13.089000 11.590440 9.267718 44 H 5.959329 7.005667 8.971291 8.263969 6.072742 45 H 4.826651 5.466953 7.273191 6.602138 4.538015 46 H 5.805929 6.864315 8.441867 6.355425 4.010057 47 H 5.389031 6.971818 8.869974 7.526441 5.130899 48 H 6.710895 8.106947 9.920537 8.073338 5.681928 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476709 5.957374 4.500018 0.000000 45 H 4.551776 7.167038 6.063526 1.778651 0.000000 46 H 3.526545 6.486292 6.131778 4.755635 4.373543 47 H 4.898596 6.915772 6.024326 4.920830 4.846717 48 H 3.518243 5.189465 4.628729 4.444692 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363022 0.0722636 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461750640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals 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-23830.chk" B after Tr= 0.000033 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000064 -0.000015 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3367. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2202. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000003549 -0.000001719 2 9 -0.000001085 -0.000001519 -0.000000382 3 9 0.000001574 0.000003777 0.000001281 4 8 0.000000578 0.000001148 0.000000388 5 7 -0.000002529 0.000000936 0.000001204 6 7 -0.000002523 0.000001721 0.000001685 7 7 -0.000003521 0.000002727 0.000002398 8 7 0.000000637 -0.000001305 -0.000000813 9 7 0.000001159 0.000001230 0.000000193 10 6 -0.000003231 0.000002772 0.000002326 11 6 -0.000002995 0.000001514 0.000001661 12 6 -0.000001689 -0.000000346 0.000000386 13 6 -0.000000075 0.000000110 0.000000069 14 6 0.000000771 -0.000001294 -0.000000827 15 6 0.000002480 -0.000000975 -0.000001201 16 6 0.000000448 -0.000001904 -0.000001063 17 6 0.000000075 -0.000003298 -0.000001573 18 6 0.000000439 -0.000001973 -0.000001031 19 6 0.000001180 0.000000687 0.000000137 20 6 0.000000591 -0.000001247 -0.000000780 21 6 -0.000000055 -0.000001987 -0.000000976 22 6 0.000000030 -0.000001254 -0.000000639 23 6 0.000000863 0.000000046 -0.000000269 24 6 0.000001455 0.000000776 -0.000000240 25 6 0.000001313 0.000000175 -0.000000361 26 6 0.000000177 0.000000587 0.000000208 27 6 0.000000805 0.000001966 0.000000673 28 6 0.000000927 0.000002453 0.000000866 29 6 0.000000402 0.000001642 0.000000637 30 6 -0.000000284 0.000000282 0.000000219 31 6 -0.000000361 -0.000000236 0.000000038 32 1 -0.000003485 0.000003603 0.000002815 33 1 -0.000003020 0.000001100 0.000001486 34 1 0.000000578 0.000000690 0.000000078 35 1 0.000000188 -0.000002194 -0.000001121 36 1 -0.000000157 -0.000004200 -0.000001935 37 1 -0.000000639 -0.000003002 -0.000001205 38 1 -0.000000338 -0.000001867 -0.000000745 39 1 0.000002091 0.000001797 0.000000204 40 1 0.000001781 0.000000636 -0.000000256 41 1 0.000001233 0.000002639 0.000000842 42 1 0.000000513 0.000002081 0.000000819 43 1 -0.000000730 -0.000000398 0.000000044 44 1 -0.000002270 -0.000001103 0.000000219 45 1 -0.000001824 -0.000000714 0.000000238 46 1 0.000002894 -0.000000164 -0.000001002 47 1 0.000002936 -0.000001931 -0.000001857 48 1 0.000002609 -0.000000635 -0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004200 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000046 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 1.50D-11 DEPred=-1.62D-11 R=-9.25D-01 Trust test=-9.25D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-6.50114058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 -0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 -0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 -0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 -0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.790930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962853 7.941736 6.658620 2 9 0 -2.021703 10.798206 2.891767 3 9 0 2.340167 9.548748 -0.065736 4 8 0 1.107787 8.410831 4.429572 5 7 0 1.137109 11.162280 5.060777 6 7 0 2.176228 10.890465 5.875297 7 7 0 2.718738 12.534303 4.423046 8 7 0 -0.480993 7.355510 6.489425 9 7 0 3.709309 4.232251 12.047993 10 6 0 3.097556 11.737461 5.457416 11 6 0 1.479973 12.138125 4.199608 12 6 0 -0.086326 10.389883 5.134530 13 6 0 -0.045578 9.171319 4.177171 14 6 0 -1.328646 8.303235 4.362010 15 6 0 -1.298301 7.074206 3.443615 16 6 0 -1.460448 7.856842 5.794854 17 6 0 -2.194775 7.253715 8.031986 18 6 0 -0.875194 7.013591 7.768248 19 6 0 2.936679 4.705210 11.327115 20 6 0 0.108126 6.427772 8.697548 21 6 0 -0.141864 6.379957 10.075019 22 6 0 0.780138 5.813282 10.940730 23 6 0 1.975523 5.291936 10.432125 24 6 0 2.241564 5.342685 9.059762 25 6 0 1.310153 5.908433 8.201739 26 6 0 0.055298 9.666599 2.739412 27 6 0 1.169654 9.361770 1.958935 28 6 0 1.256991 9.855252 0.666161 29 6 0 0.273916 10.652363 0.102180 30 6 0 -0.842612 10.962876 0.872014 31 6 0 -0.929584 10.468165 2.162349 32 1 0 4.074002 11.786752 5.917630 33 1 0 0.802426 12.521183 3.448658 34 1 0 0.991280 7.991023 5.300432 35 1 0 -2.195755 8.921215 4.114652 36 1 0 -2.751466 7.047920 8.934033 37 1 0 -1.055117 6.803917 10.478675 38 1 0 0.585974 5.779301 12.006702 39 1 0 3.170522 4.938102 8.674134 40 1 0 1.505546 5.945720 7.136341 41 1 0 1.963384 8.748357 2.365264 42 1 0 0.385680 11.017501 -0.911568 43 1 0 -1.644750 11.582251 0.488355 44 1 0 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6.246217 9.560648 5.022272 5.933500 18 C 2.539891 6.278364 8.839506 4.126893 5.347091 19 C 8.189898 11.526719 12.394061 8.040682 9.176013 20 C 3.985000 7.572579 9.566486 4.811181 6.058092 21 C 4.697756 8.640244 10.910391 6.128388 7.046205 22 C 6.072623 9.873478 11.727305 7.017819 7.956950 23 C 6.756355 10.156467 11.333954 6.819906 8.000954 24 C 6.293370 9.272665 10.048651 5.669005 7.146984 25 C 4.977360 7.950279 9.091972 4.531246 6.123602 26 C 5.238757 2.370164 3.619858 2.354003 2.965824 27 C 6.417254 3.621917 2.346136 2.648048 3.586686 28 C 7.574839 4.073367 1.342717 4.033842 4.586430 29 C 7.798145 3.615651 2.348522 4.944303 5.058932 30 C 6.863492 2.344520 3.606829 4.793038 4.637326 31 C 5.543779 1.354143 4.062138 3.677473 3.626830 32 H 8.052983 6.876822 6.619329 4.733877 3.122419 33 H 6.741848 3.354770 4.852936 4.236795 2.134843 34 H 4.181180 4.770744 5.748196 0.973760 3.183641 35 H 2.831888 2.246961 6.200326 3.357538 4.126198 36 H 2.453792 7.148858 10.638360 6.086175 6.859379 37 H 4.418926 8.628430 11.412566 6.622082 7.290734 38 H 6.772907 10.727134 12.768307 8.038042 8.804890 39 H 7.120561 9.733230 9.916293 5.859268 7.478737 40 H 4.917203 7.348776 8.096191 3.682605 5.626385 41 H 6.584174 4.512205 2.586958 2.259942 3.711541 42 H 8.830671 4.506544 2.587023 5.986982 6.021172 43 H 7.284429 2.556014 4.507962 5.759128 5.368627 44 H 4.099356 2.295436 6.129116 3.358713 2.079731 45 H 3.528859 3.834574 6.740003 2.710515 2.046093 46 H 4.207839 4.674342 5.550706 2.576375 5.129765 47 H 3.481458 4.403171 6.597183 3.915381 5.940056 48 H 4.618370 3.532678 4.883504 3.300183 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464737 6.428694 0.000000 9 N 9.207840 11.315702 7.629617 0.000000 10 C 1.319421 1.359553 5.750874 10.006903 0.000000 11 C 2.202126 1.319630 5.653499 11.360895 2.087867 12 C 2.432790 3.601824 3.346479 10.005960 3.472366 13 C 3.282608 4.360226 2.972081 10.022146 4.254810 14 C 4.611717 5.855508 2.478426 10.051281 5.708334 15 C 5.705196 6.848982 3.166084 10.353174 6.717507 16 C 4.736533 6.420755 1.301190 8.886270 5.995704 17 C 6.081359 8.065462 2.308009 7.753436 7.398727 18 C 5.284372 7.388166 1.381191 6.860739 6.590723 19 C 8.279976 10.440708 6.489054 1.157718 9.161430 20 C 5.670783 7.897873 2.466489 5.386494 6.901300 21 C 6.584519 8.831977 3.731380 4.830818 7.779392 22 C 7.306536 9.560884 4.876784 3.507954 8.398396 23 C 7.221392 9.439984 5.083079 2.596146 8.218971 24 C 6.397105 8.570076 4.250931 3.509539 7.389369 25 C 5.566243 7.756597 2.869539 4.833136 6.686081 26 C 3.978689 4.260548 4.437493 11.381284 4.575080 27 C 4.322960 4.305400 5.222552 11.599607 4.647588 28 C 5.389968 4.840268 6.571126 12.929737 5.466855 29 C 6.083121 5.309306 7.227449 13.990075 6.150523 30 C 5.843927 5.269006 6.685744 13.817518 6.095147 31 C 4.859052 4.763395 5.349154 12.575051 5.355972 32 H 2.099207 2.151594 6.380504 9.735750 1.080589 33 H 3.230348 2.149850 6.130058 12.292474 3.149119 34 H 3.184546 4.939161 1.996289 8.188140 4.300795 35 H 5.108038 6.107516 3.321354 10.945048 6.144379 36 H 6.957240 8.965073 3.350487 7.704957 8.263759 37 H 6.952162 9.151501 4.067922 5.637019 8.172980 38 H 8.139228 10.377407 5.836368 3.485728 9.203307 39 H 6.652273 8.716544 4.893912 3.488759 7.522225 40 H 5.146897 7.227948 2.520386 5.649502 6.236790 41 H 4.117555 4.374747 4.992365 10.825836 4.447751 42 H 7.020238 6.016806 8.302771 15.001212 6.959639 43 H 6.640601 5.952161 7.431858 14.707606 6.870598 44 H 3.261987 3.974661 4.036361 10.907642 4.128459 45 H 2.514253 4.194641 2.729302 9.137479 3.750335 46 H 5.575814 6.859396 2.970267 9.616358 6.573425 47 H 6.619100 7.851084 3.465952 10.531784 7.694373 48 H 6.029981 6.829783 4.171001 11.311862 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336128 1.550192 0.000000 14 C 4.756163 2.548380 1.560127 0.000000 15 C 5.825256 3.914306 2.550549 1.534563 0.000000 16 C 5.433255 2.956439 2.519246 1.506546 2.483372 17 C 7.214455 4.761970 4.812052 3.914128 4.678573 18 C 6.674043 4.354093 4.270817 3.670321 4.345704 19 C 10.400557 8.933207 8.942130 8.924768 9.257256 20 C 7.397402 5.332095 5.290036 4.937466 5.477201 21 C 8.384945 6.363256 6.525763 6.143771 6.767190 22 C 9.270174 7.443654 7.596311 7.343459 7.881407 23 C 9.271470 7.635758 7.632752 7.538684 7.920461 24 C 8.389226 6.804463 6.612802 6.601525 6.860752 25 C 7.406413 5.607256 5.355518 5.238498 5.550028 26 C 3.204733 2.505951 1.524018 2.531182 3.008094 27 C 3.581209 3.566357 2.536461 3.624467 3.678046 28 C 4.212656 4.696450 3.806789 4.770070 4.688068 29 C 4.522275 5.052050 4.347542 5.121791 5.142009 30 C 4.224748 4.366845 3.843047 4.414747 4.684286 31 C 3.570035 3.090481 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180794 6.613882 7.562439 33 H 1.081539 2.859106 3.531492 4.813186 5.838034 34 H 4.318458 2.635011 1.931291 2.521937 3.087152 35 H 4.885355 2.765290 2.165576 1.093144 2.160361 36 H 8.138184 5.719083 5.870126 4.950114 5.679531 37 H 8.620159 6.508271 6.806814 6.303679 7.044450 38 H 10.108639 8.302782 8.556061 8.275103 8.863055 39 H 8.644054 7.270335 6.963196 7.082446 7.203586 40 H 6.853534 5.127561 4.644045 4.613830 4.771925 41 H 3.884460 3.816379 2.738217 3.875898 3.821546 42 H 5.345783 6.096884 5.430437 6.173878 6.111709 43 H 4.883265 5.043547 4.687996 5.084984 5.401486 44 H 2.742175 1.091383 2.188267 2.814222 4.237459 45 H 3.313247 1.091540 2.178847 2.763499 4.186623 46 H 5.991916 4.195688 2.767957 2.164035 1.091870 47 H 6.786325 4.711889 3.502371 2.170383 1.092123 48 H 5.787550 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715895 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402924 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539450 4.938570 3.764853 2.455698 2.420779 25 C 4.155192 3.758074 2.486972 3.723078 1.400146 26 C 3.861144 6.236680 5.761376 10.327943 6.781754 27 C 4.888407 7.255703 6.591165 10.609841 7.425907 28 C 6.138535 8.540378 7.941088 11.958270 8.807422 29 C 6.574913 8.973687 8.563276 12.979141 9.578883 30 C 5.853505 8.176272 7.947072 12.757374 9.094507 31 C 4.505099 6.810730 6.585070 11.495764 7.753093 32 H 6.788917 8.019756 7.120561 8.983556 7.223211 33 H 5.690458 7.598443 7.197697 11.301087 8.072333 34 H 2.504681 4.260981 3.244875 7.134568 3.842410 35 H 2.120529 4.257471 4.328010 9.804908 5.703338 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817792 2.736316 2.724473 4.588994 2.160332 38 H 6.862293 5.069992 4.650051 2.672327 3.405782 39 H 6.185077 5.878846 4.636388 2.673430 3.405574 40 H 3.774797 4.025594 2.684693 4.598870 2.150006 41 H 4.927424 7.185818 6.345011 9.879733 6.994635 42 H 7.640291 10.040518 9.641592 14.004928 10.652594 43 H 6.486260 8.714650 8.629120 13.629450 9.850486 44 H 3.346438 5.072531 4.942848 9.818286 6.063576 45 H 2.568046 3.920094 3.501871 8.053084 4.426069 46 H 2.756480 4.792962 4.176448 8.557128 5.071372 47 H 2.695912 4.495579 4.397017 9.427570 5.582273 48 H 3.437557 5.712127 5.400459 10.232162 6.522789 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040648 9.090383 9.055539 7.963844 6.747999 27 C 8.745405 9.665201 9.434401 8.229445 7.135676 28 C 10.127244 11.051320 10.803435 9.580458 8.506770 29 C 10.857432 11.880535 11.761692 10.597291 9.443596 30 C 10.304829 11.425002 11.467222 10.398938 9.160058 31 C 8.941158 10.082215 10.179499 9.159751 7.891883 32 H 8.018157 8.471329 8.183332 7.399785 6.885539 33 H 9.083777 10.056220 10.119634 9.224231 8.159536 34 H 5.164904 6.049801 5.881164 4.765445 3.585589 35 H 6.797237 8.069109 8.395338 7.546509 6.170294 36 H 2.925414 4.245396 5.260436 5.277688 4.281523 37 H 1.084764 2.136121 3.387186 3.875129 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145908 1.083809 41 H 8.335569 9.140752 8.776175 7.516135 6.523521 42 H 11.936927 12.950539 12.805822 11.622188 10.488546 43 H 11.010298 12.182496 12.310687 11.291795 10.020976 44 H 7.008346 8.169294 8.490689 7.734554 6.499950 45 H 5.359779 6.452262 6.740515 6.028881 4.845857 46 H 6.428522 7.414023 7.283344 6.127329 4.895850 47 H 6.782560 7.935625 8.076613 7.109998 5.797872 48 H 7.827471 8.928364 8.918368 7.807328 6.525308 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544917 5.476042 6.264516 7.038959 7.092962 33 H 3.034779 3.512267 3.880220 3.869202 3.431264 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741190 4.020844 4.968498 5.019569 4.063752 36 H 7.287574 8.329530 9.607629 10.007325 9.163337 37 H 8.326114 9.169416 10.532897 11.146682 10.470437 38 H 10.063566 10.683276 12.069445 12.867080 12.364933 39 H 8.202697 8.286507 9.589974 10.701471 10.643130 40 H 5.939793 6.211904 7.563692 8.552708 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983140 4.909240 4.960305 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349251 3.698026 4.806167 5.522572 5.295060 47 H 4.008992 4.733383 5.660670 5.994463 5.439581 48 H 2.668672 3.179043 3.942079 4.286194 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978143 4.163942 0.000000 34 H 4.435483 4.928658 4.897660 0.000000 35 H 2.794232 7.125439 4.732062 3.525411 0.000000 36 H 7.802117 8.839809 8.525027 5.301004 5.200430 37 H 9.088661 8.481724 9.249797 5.693081 6.803293 38 H 11.008798 9.237564 10.896785 7.073192 8.938349 39 H 9.476065 7.437647 9.508764 5.044927 8.090179 40 H 7.150032 6.496143 7.571664 2.796122 5.628837 41 H 3.371672 5.128924 4.093382 3.183356 4.515382 42 H 3.388311 7.799578 4.631017 6.936517 6.026700 43 H 2.134222 7.888153 3.953942 6.557564 4.531528 44 H 2.794355 5.163903 2.704171 3.625322 2.586074 45 H 4.097227 4.597395 3.802842 2.518768 3.093425 46 H 4.291468 7.307741 6.166817 2.638692 3.062679 47 H 4.444622 8.538649 6.761844 3.911802 2.516202 48 H 3.115903 7.775872 5.644754 3.736515 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307175 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291964 4.959199 4.300408 0.000000 40 H 4.750652 4.297057 4.959206 2.480372 0.000000 41 H 8.262567 8.872409 10.181841 7.468405 5.552258 42 H 11.069558 12.229793 13.941325 11.687606 9.578408 43 H 9.649583 11.089934 13.089028 11.590450 9.267716 44 H 5.959281 7.005699 8.971344 8.264021 6.072771 45 H 4.826606 5.466988 7.273247 6.602201 4.538057 46 H 5.805945 6.864285 8.441815 6.355345 4.009986 47 H 5.389066 6.971802 8.869932 7.526364 5.130834 48 H 6.710914 8.106936 9.920506 8.073271 5.681870 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476714 5.957380 4.500022 0.000000 45 H 4.551777 7.167041 6.063528 1.778651 0.000000 46 H 3.526546 6.486302 6.131790 4.755635 4.373537 47 H 4.898588 6.915769 6.024328 4.920831 4.846718 48 H 3.518227 5.189464 4.628740 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455265564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000091 0.000021 -0.000014 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2732 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3026 2521. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000125 -0.000003793 -0.000001812 2 9 -0.000001012 -0.000001540 -0.000000448 3 9 0.000001666 0.000003742 0.000001228 4 8 0.000000657 0.000001119 0.000000216 5 7 -0.000002312 0.000000987 0.000001219 6 7 -0.000002609 0.000001674 0.000001472 7 7 -0.000003361 0.000002651 0.000002306 8 7 0.000000711 -0.000001054 -0.000000618 9 7 0.000001210 0.000001312 0.000000262 10 6 -0.000003236 0.000002843 0.000002468 11 6 -0.000003175 0.000001554 0.000001878 12 6 -0.000001782 -0.000000359 0.000000352 13 6 -0.000000161 0.000000097 -0.000000098 14 6 0.000000648 -0.000001329 -0.000000918 15 6 0.000002449 -0.000000983 -0.000001227 16 6 0.000000644 -0.000001816 -0.000001086 17 6 0.000000138 -0.000003365 -0.000001710 18 6 0.000000423 -0.000001994 -0.000001003 19 6 0.000000977 0.000000730 -0.000000097 20 6 0.000000576 -0.000001300 -0.000000786 21 6 -0.000000012 -0.000001920 -0.000000994 22 6 0.000000329 -0.000001428 -0.000000657 23 6 0.000000805 0.000000116 -0.000000305 24 6 0.000001575 0.000000700 0.000000102 25 6 0.000001178 0.000000112 -0.000000329 26 6 0.000000079 0.000000531 0.000000295 27 6 0.000000831 0.000001957 0.000000643 28 6 0.000000839 0.000002490 0.000000983 29 6 0.000000422 0.000001625 0.000000638 30 6 -0.000000284 0.000000304 0.000000245 31 6 -0.000000470 -0.000000149 0.000000104 32 1 -0.000003449 0.000003598 0.000002798 33 1 -0.000003079 0.000001126 0.000001521 34 1 0.000000615 0.000000647 0.000000231 35 1 0.000000237 -0.000002077 -0.000001038 36 1 -0.000000163 -0.000004182 -0.000001952 37 1 -0.000000650 -0.000002995 -0.000001215 38 1 -0.000000327 -0.000001821 -0.000000788 39 1 0.000002020 0.000001832 0.000000209 40 1 0.000001786 0.000000643 -0.000000290 41 1 0.000001267 0.000002581 0.000000830 42 1 0.000000500 0.000002099 0.000000823 43 1 -0.000000680 -0.000000390 0.000000035 44 1 -0.000002246 -0.000001058 0.000000182 45 1 -0.000001833 -0.000000775 0.000000271 46 1 0.000002900 -0.000000193 -0.000001005 47 1 0.000002910 -0.000001936 -0.000001839 48 1 0.000002574 -0.000000614 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004182 RMS 0.000001583 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 0.000000058 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= -5.00D-12 DEPred=-3.79D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.52087213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56324 0.43676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 -0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 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-0.00000 -0.00024 D98 -3.13442 -0.00000 -0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00402 -0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 0.00000 -0.00000 0.00000 -3.10955 D102 0.02513 0.00000 0.00000 -0.00000 0.00000 0.02514 D103 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 -0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 -0.00000 0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 -0.00000 0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 -0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 -0.00000 0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.124102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941692 6.658602 2 9 0 -2.021699 10.798219 2.891778 3 9 0 2.340158 9.548751 -0.065741 4 8 0 1.107780 8.410815 4.429562 5 7 0 1.137122 11.162260 5.060784 6 7 0 2.176242 10.890429 5.875296 7 7 0 2.718757 12.534279 4.423060 8 7 0 -0.480996 7.355513 6.489422 9 7 0 3.709326 4.232312 12.048009 10 6 0 3.097574 11.737423 5.457421 11 6 0 1.479988 12.138112 4.199624 12 6 0 -0.086319 10.389871 5.134534 13 6 0 -0.045581 9.171312 4.177169 14 6 0 -1.328653 8.303235 4.362006 15 6 0 -1.298320 7.074212 3.443602 16 6 0 -1.460454 7.856832 5.794847 17 6 0 -2.194788 7.253676 8.031970 18 6 0 -0.875200 7.013578 7.768239 19 6 0 2.936692 4.705257 11.327126 20 6 0 0.108124 6.427773 8.697545 21 6 0 -0.141868 6.379961 10.075015 22 6 0 0.780137 5.813301 10.940730 23 6 0 1.975530 5.291967 10.432131 24 6 0 2.241574 5.342713 9.059768 25 6 0 1.310158 5.908446 8.201741 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169648 9.361769 1.958931 28 6 0 1.256985 9.855258 0.666160 29 6 0 0.273914 10.652378 0.102186 30 6 0 -0.842611 10.962894 0.872024 31 6 0 -0.929583 10.468176 2.162356 32 1 0 4.074022 11.786703 5.917631 33 1 0 0.802441 12.521183 3.448682 34 1 0 0.991276 7.991011 5.300424 35 1 0 -2.195760 8.921222 4.114655 36 1 0 -2.751481 7.047865 8.934010 37 1 0 -1.055128 6.803913 10.478667 38 1 0 0.585972 5.779323 12.006702 39 1 0 3.170537 4.938139 8.674145 40 1 0 1.505553 5.945731 7.136343 41 1 0 1.963374 8.748349 2.365254 42 1 0 0.385677 11.017522 -0.911561 43 1 0 -1.644745 11.582277 0.488370 44 1 0 -0.932473 11.037366 4.898124 45 1 0 -0.174725 10.048383 6.167506 46 1 0 -0.407987 6.477761 3.652732 47 1 0 -2.184016 6.456662 3.607630 48 1 0 -1.277962 7.380588 2.395335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820219 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664641 4.225886 4.798062 0.000000 5 N 5.452981 3.849059 5.507446 2.823075 0.000000 6 N 5.976543 5.150979 6.092856 3.062719 1.347996 7 N 7.640050 5.275476 5.404262 4.426991 2.188767 8 N 2.555761 5.212392 7.465880 2.807293 4.376144 9 N 9.344697 12.640899 13.299702 9.070207 10.171613 10 C 7.251164 5.802722 5.989096 4.010249 2.081228 11 C 6.587524 3.970841 5.063400 3.752886 1.345897 12 C 4.073193 2.990384 5.799839 2.416510 1.448734 13 C 4.022442 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722831 3.833538 5.628264 2.923686 5.025812 16 C 1.735085 4.170678 7.187053 2.960866 4.267564 17 C 1.717396 6.246224 9.560650 5.022277 5.933515 18 C 2.539891 6.278363 8.839507 4.126894 5.347085 19 C 8.189898 11.526704 12.394060 8.040676 9.175968 20 C 3.985000 7.572573 9.566486 4.811179 6.058072 21 C 4.697756 8.640234 10.910390 6.128387 7.046184 22 C 6.072623 9.873465 11.727304 7.017816 7.956920 23 C 6.756355 10.156454 11.333953 6.819901 8.000915 24 C 6.293370 9.272655 10.048651 5.668999 7.146945 25 C 4.977360 7.950273 9.091973 4.531241 6.123570 26 C 5.238765 2.370164 3.619858 2.354003 2.965825 27 C 6.417259 3.621917 2.346136 2.648047 3.586686 28 C 7.574843 4.073366 1.342717 4.033841 4.586429 29 C 7.798151 3.615651 2.348522 4.944302 5.058932 30 C 6.863501 2.344520 3.606829 4.793038 4.637327 31 C 5.543789 1.354142 4.062138 3.677473 3.626831 32 H 8.053010 6.876823 6.619324 4.733874 3.122419 33 H 6.741875 3.354774 4.852946 4.236801 2.134843 34 H 4.181188 4.770744 5.748196 0.973760 3.183632 35 H 2.831890 2.246963 6.200327 3.357537 4.126198 36 H 2.453792 7.148868 10.638362 6.086180 6.859400 37 H 4.418926 8.628419 11.412565 6.622083 7.290720 38 H 6.772907 10.727120 12.768306 8.038040 8.804860 39 H 7.120561 9.733222 9.916293 5.859260 7.478692 40 H 4.917203 7.348773 8.096192 3.682598 5.626354 41 H 6.584177 4.512205 2.586957 2.259941 3.711541 42 H 8.830677 4.506544 2.587024 5.986981 6.021172 43 H 7.284440 2.556015 4.507962 5.759128 5.368627 44 H 4.099388 2.295436 6.129114 3.358713 2.079731 45 H 3.528890 3.834574 6.740002 2.710516 2.046093 46 H 4.207821 4.674341 5.550705 2.576376 5.129766 47 H 3.481430 4.403170 6.597183 3.915381 5.940056 48 H 4.618354 3.532676 4.883505 3.300184 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464717 6.428677 0.000000 9 N 9.207782 11.315641 7.629617 0.000000 10 C 1.319421 1.359553 5.750855 10.006837 0.000000 11 C 2.202126 1.319630 5.653484 11.360843 2.087867 12 C 2.432790 3.601824 3.346464 10.005927 3.472366 13 C 3.282606 4.360227 2.972075 10.022134 4.254809 14 C 4.611715 5.855509 2.478427 10.051283 5.708333 15 C 5.705194 6.848984 3.166097 10.353199 6.717506 16 C 4.736533 6.420757 1.301190 8.886270 5.995704 17 C 6.081375 8.065478 2.308009 7.753436 7.398743 18 C 5.284365 7.388160 1.381191 6.860739 6.590716 19 C 8.279921 10.440652 6.489054 1.157718 9.161370 20 C 5.670758 7.897851 2.466489 5.386493 6.901276 21 C 6.584497 8.831954 3.731378 4.830817 7.779368 22 C 7.306501 9.560849 4.876783 3.507953 8.398359 23 C 7.221344 9.439937 5.083079 2.596146 8.218920 24 C 6.397053 8.570029 4.250933 3.509539 7.389315 25 C 5.566202 7.756562 2.869542 4.833136 6.686040 26 C 3.978687 4.260551 4.437489 11.381274 4.575079 27 C 4.322956 4.305403 5.222551 11.599602 4.647587 28 C 5.389964 4.840271 6.571125 12.929732 5.466854 29 C 6.083118 5.309309 7.227447 13.990067 6.150522 30 C 5.843925 5.269009 6.685741 13.817507 6.095147 31 C 4.859051 4.763397 5.349150 12.575039 5.355972 32 H 2.099207 2.151594 6.380485 9.735674 1.080589 33 H 3.230348 2.149850 6.130045 12.292427 3.149119 34 H 3.184533 4.939154 1.996287 8.188133 4.300784 35 H 5.108036 6.107518 3.321352 10.945045 6.144379 36 H 6.957262 8.965095 3.350487 7.704956 8.263782 37 H 6.952150 9.151485 4.067919 5.637019 8.172966 38 H 8.139196 10.377371 5.836366 3.485727 9.203271 39 H 6.652213 8.716488 4.893914 3.488759 7.522161 40 H 5.146854 7.227914 2.520390 5.649503 6.236747 41 H 4.117550 4.374750 4.992364 10.825833 4.447749 42 H 7.020235 6.016809 8.302769 15.001205 6.959638 43 H 6.640600 5.952163 7.431855 14.707593 6.870599 44 H 3.261988 3.974660 4.036348 10.907607 4.128459 45 H 2.514255 4.194641 2.729282 9.137442 3.750336 46 H 5.575811 6.859399 2.970284 9.616391 6.573424 47 H 6.619098 7.851086 3.465968 10.531818 7.694372 48 H 6.029979 6.829785 4.171012 11.311887 6.892293 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433258 2.956441 2.519247 1.506547 2.483372 17 C 7.214469 4.761984 4.812058 3.914128 4.678566 18 C 6.674037 4.354089 4.270816 3.670322 4.345710 19 C 10.400510 8.933175 8.942119 8.924770 9.257280 20 C 7.397383 5.332079 5.290031 4.937467 5.477215 21 C 8.384923 6.363239 6.525757 6.143771 6.767201 22 C 9.270142 7.443631 7.596303 7.343459 7.881422 23 C 9.271430 7.635730 7.632743 7.538686 7.920482 24 C 8.389187 6.804436 6.612793 6.601529 6.860777 25 C 7.406384 5.607234 5.355511 5.238502 5.550050 26 C 3.204738 2.505950 1.524018 2.531182 3.008094 27 C 3.581214 3.566356 2.536460 3.624467 3.678046 28 C 4.212661 4.696450 3.806789 4.770070 4.688068 29 C 4.522280 5.052050 4.347542 5.121792 5.142008 30 C 4.224751 4.366845 3.843046 4.414747 4.684286 31 C 3.570039 3.090481 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531497 4.813190 5.838040 34 H 4.318453 2.635006 1.931291 2.521940 3.087160 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138204 5.719101 5.870133 4.950114 5.679521 37 H 8.620143 6.508259 6.806808 6.303676 7.044455 38 H 10.108607 8.302759 8.556053 8.275102 8.863068 39 H 8.644009 7.270304 6.963186 7.082452 7.203615 40 H 6.853507 5.127540 4.644039 4.613838 4.771950 41 H 3.884465 3.816379 2.738217 3.875898 3.821546 42 H 5.345788 6.096884 5.430437 6.173879 6.111708 43 H 4.883268 5.043547 4.687996 5.084985 5.401486 44 H 2.742173 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991920 4.195689 2.767957 2.164035 1.091870 47 H 6.786329 4.711890 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438429 2.790350 24 C 5.539451 4.938568 3.764853 2.455698 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236685 5.761376 10.327934 6.781750 27 C 4.888407 7.255706 6.591165 10.609836 7.425906 28 C 6.138535 8.540381 7.941089 11.958266 8.807421 29 C 6.574914 8.973691 8.563276 12.979134 9.578881 30 C 5.853507 8.176277 7.947072 12.757363 9.094504 31 C 4.505101 6.810735 6.585069 11.495753 7.753089 32 H 6.788917 8.019772 7.120554 8.983488 7.223185 33 H 5.690461 7.598456 7.197692 11.301045 8.072316 34 H 2.504684 4.260987 3.244877 7.134562 3.842409 35 H 2.120529 4.257471 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817790 2.736319 2.724473 4.588994 2.160332 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405574 40 H 3.774801 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879731 6.994636 42 H 7.640292 10.040521 9.641593 14.004921 10.652593 43 H 6.486262 8.714655 8.629119 13.629438 9.850482 44 H 3.346441 5.072547 4.942845 9.818254 6.063562 45 H 2.568047 3.920110 3.501865 8.053049 4.426050 46 H 2.756480 4.792955 4.176456 8.557159 5.071391 47 H 2.695911 4.495567 4.397024 9.427602 5.582291 48 H 3.437557 5.712121 5.400465 10.232185 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040643 9.090376 9.055532 7.963839 6.747995 27 C 8.745402 9.665198 9.434397 8.229442 7.135674 28 C 10.127242 11.051316 10.803431 9.580456 8.506770 29 C 10.857428 11.880529 11.761687 10.597288 9.443595 30 C 10.304822 11.424993 11.467214 10.398932 9.160055 31 C 8.941150 10.082205 10.179489 9.159744 7.891879 32 H 8.018132 8.471289 8.183275 7.399724 6.885493 33 H 9.083755 10.056190 10.119598 9.224198 8.159512 34 H 5.164903 6.049798 5.881158 4.765438 3.585583 35 H 6.797232 8.069104 8.395335 7.546509 6.170296 36 H 2.925417 4.245398 5.260435 5.277685 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335569 9.140752 8.776174 7.516134 6.523520 42 H 11.936922 12.950533 12.805817 11.622186 10.488545 43 H 11.010290 12.182486 12.310677 11.291789 10.020973 44 H 7.008329 8.169270 8.490661 7.734528 6.499930 45 H 5.359760 6.452236 6.740484 6.028849 4.845830 46 H 6.428538 7.414045 7.283372 6.127361 4.895878 47 H 6.782574 7.935646 8.076642 7.110031 5.797900 48 H 7.827481 8.928379 8.918388 7.807352 6.525329 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544916 5.476039 6.264513 7.038957 7.092961 33 H 3.034788 3.512278 3.880230 3.869212 3.431272 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063754 36 H 7.287580 8.329534 9.607633 10.007330 9.163344 37 H 8.326109 9.169414 10.532894 11.146676 10.470429 38 H 10.063559 10.683272 12.069441 12.867072 12.364923 39 H 8.202690 8.286504 9.589972 10.701468 10.643125 40 H 5.939791 6.211903 7.563693 8.552709 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960303 4.027792 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349250 3.698025 4.806166 5.522571 5.295059 47 H 4.008992 4.733383 5.660671 5.994464 5.439581 48 H 2.668672 3.179044 3.942080 4.286194 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393486 0.000000 33 H 2.978150 4.163942 0.000000 34 H 4.435483 4.928646 4.897658 0.000000 35 H 2.794234 7.125438 4.732065 3.525413 0.000000 36 H 7.802125 8.839833 8.525046 5.301010 5.200431 37 H 9.088653 8.481711 9.249780 5.693081 6.803285 38 H 11.008787 9.237527 10.896754 7.073189 8.938342 39 H 9.476058 7.437573 9.508727 5.044918 8.090181 40 H 7.150031 6.496095 7.571643 2.796114 5.628842 41 H 3.371672 5.128919 4.093392 3.183356 4.515383 42 H 3.388311 7.799576 4.631026 6.936517 6.026702 43 H 2.134222 7.888153 3.953948 6.557564 4.531531 44 H 2.794354 5.163903 2.704167 3.625318 2.586074 45 H 4.097226 4.597396 3.802840 2.518763 3.093423 46 H 4.291467 7.307739 6.166824 2.638703 3.062679 47 H 4.444622 8.538647 6.761849 3.911810 2.516202 48 H 3.115902 7.775870 5.644761 3.736523 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307183 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750647 4.297057 4.959206 2.480372 0.000000 41 H 8.262570 8.872409 10.181840 7.468403 5.552256 42 H 11.069562 12.229788 13.941318 11.687604 9.578410 43 H 9.649590 11.089925 13.089016 11.590445 9.267716 44 H 5.959303 7.005685 8.971319 8.263993 6.072754 45 H 4.826627 5.466974 7.273221 6.602167 4.538032 46 H 5.805935 6.864295 8.441835 6.355380 4.010017 47 H 5.389050 6.971809 8.869951 7.526401 5.130866 48 H 6.710905 8.106940 9.920518 8.073299 5.681895 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526545 6.486301 6.131789 4.755636 4.373538 47 H 4.898589 6.915769 6.024328 4.920832 4.846718 48 H 3.518229 5.189464 4.628739 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722633 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458555295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000039 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2231 1237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2767 372. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000064 -0.000003620 -0.000001728 2 9 -0.000001072 -0.000001547 -0.000000406 3 9 0.000001616 0.000003781 0.000001267 4 8 0.000000605 0.000001118 0.000000343 5 7 -0.000002445 0.000000968 0.000001137 6 7 -0.000002555 0.000001746 0.000001730 7 7 -0.000003562 0.000002688 0.000002350 8 7 0.000000630 -0.000001242 -0.000000877 9 7 0.000001187 0.000001195 0.000000225 10 6 -0.000003216 0.000002788 0.000002382 11 6 -0.000002994 0.000001549 0.000001666 12 6 -0.000001775 -0.000000381 0.000000392 13 6 -0.000000044 0.000000053 -0.000000021 14 6 0.000000707 -0.000001341 -0.000000847 15 6 0.000002424 -0.000000999 -0.000001253 16 6 0.000000524 -0.000001871 -0.000001080 17 6 0.000000034 -0.000003278 -0.000001589 18 6 0.000000406 -0.000001955 -0.000000998 19 6 0.000000843 0.000000914 -0.000000191 20 6 0.000000598 -0.000001261 -0.000000791 21 6 -0.000000009 -0.000001948 -0.000000834 22 6 0.000000302 -0.000001394 -0.000000711 23 6 0.000000940 -0.000000003 -0.000000180 24 6 0.000001471 0.000000712 0.000000087 25 6 0.000001366 0.000000080 -0.000000377 26 6 0.000000151 0.000000587 0.000000230 27 6 0.000000790 0.000001990 0.000000694 28 6 0.000000912 0.000002455 0.000000904 29 6 0.000000403 0.000001643 0.000000632 30 6 -0.000000307 0.000000275 0.000000226 31 6 -0.000000348 -0.000000234 0.000000068 32 1 -0.000003487 0.000003611 0.000002823 33 1 -0.000003022 0.000001074 0.000001515 34 1 0.000000629 0.000000702 0.000000140 35 1 0.000000239 -0.000002107 -0.000001053 36 1 -0.000000158 -0.000004174 -0.000001915 37 1 -0.000000657 -0.000002973 -0.000001211 38 1 -0.000000358 -0.000001828 -0.000000802 39 1 0.000002024 0.000001810 0.000000179 40 1 0.000001782 0.000000643 -0.000000288 41 1 0.000001247 0.000002641 0.000000839 42 1 0.000000504 0.000002084 0.000000814 43 1 -0.000000724 -0.000000405 0.000000028 44 1 -0.000002233 -0.000001085 0.000000210 45 1 -0.000001845 -0.000000728 0.000000246 46 1 0.000002887 -0.000000161 -0.000001010 47 1 0.000002940 -0.000001929 -0.000001849 48 1 0.000002586 -0.000000641 -0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004174 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000071 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= -1.14D-11 DEPred=-2.12D-11 R= 5.35D-01 Trust test= 5.35D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.26072182D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 0.00000 0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 -0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 -0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 -0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 -0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 -0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93138 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 -0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91094 A31 1.91031 -0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 -0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98768 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11106 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10539 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.503242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962834 7.941786 6.658641 2 9 0 -2.021713 10.798183 2.891746 3 9 0 2.340187 9.548752 -0.065723 4 8 0 1.107794 8.410853 4.429586 5 7 0 1.137090 11.162304 5.060773 6 7 0 2.176199 10.890511 5.875311 7 7 0 2.718715 12.534331 4.423041 8 7 0 -0.480988 7.355506 6.489427 9 7 0 3.709292 4.232175 12.047969 10 6 0 3.097526 11.737508 5.457429 11 6 0 1.479956 12.138138 4.199592 12 6 0 -0.086341 10.389899 5.134523 13 6 0 -0.045577 9.171328 4.177174 14 6 0 -1.328638 8.303235 4.362014 15 6 0 -1.298280 7.074200 3.443627 16 6 0 -1.460440 7.856852 5.794861 17 6 0 -2.194759 7.253760 8.032006 18 6 0 -0.875185 7.013606 7.768256 19 6 0 2.936667 4.705151 11.327098 20 6 0 0.108131 6.427771 8.697551 21 6 0 -0.141843 6.379976 10.075026 22 6 0 0.780152 5.813282 10.940729 23 6 0 1.975516 5.291898 10.432115 24 6 0 2.241544 5.342628 9.059748 25 6 0 1.310138 5.908394 8.201732 26 6 0 0.055301 9.666598 2.739411 27 6 0 1.169665 9.361776 1.958943 28 6 0 1.257003 9.855249 0.666165 29 6 0 0.273922 10.652343 0.102173 30 6 0 -0.842614 10.962850 0.871998 31 6 0 -0.929586 10.468149 2.162337 32 1 0 4.073965 11.786815 5.917657 33 1 0 0.802417 12.521178 3.448627 34 1 0 0.991283 7.991040 5.300442 35 1 0 -2.195752 8.921206 4.114649 36 1 0 -2.751445 7.047984 8.934059 37 1 0 -1.055080 6.803965 10.478689 38 1 0 0.586000 5.779316 12.006704 39 1 0 3.170485 4.938016 8.674113 40 1 0 1.505518 5.945667 7.136330 41 1 0 1.963399 8.748376 2.365280 42 1 0 0.385686 11.017474 -0.911579 43 1 0 -1.644757 11.582213 0.488330 44 1 0 -0.932503 11.037378 4.898097 45 1 0 -0.174751 10.048424 6.167498 46 1 0 -0.407938 6.477767 3.652770 47 1 0 -2.183966 6.456636 3.607661 48 1 0 -1.277923 7.380562 2.395356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820187 0.000000 3 F 8.713292 5.416076 0.000000 4 O 4.664625 4.225886 4.798064 0.000000 5 N 5.452917 3.849064 5.507446 2.823072 0.000000 6 N 5.976475 5.150985 6.092873 3.062730 1.347996 7 N 7.639986 5.275484 5.404255 4.426983 2.188766 8 N 2.555761 5.212405 7.465880 2.807300 4.376179 9 N 9.344696 12.640937 13.299699 9.070220 10.171717 10 C 7.251095 5.802730 5.989109 4.010252 2.081227 11 C 6.587464 3.970847 5.063382 3.752872 1.345898 12 C 4.073133 2.990386 5.799839 2.416509 1.448734 13 C 4.022417 2.864279 4.882264 1.404386 2.478595 14 C 2.841785 2.977718 5.883574 2.439744 3.839577 15 C 3.722870 3.833533 5.628267 2.923688 5.025812 16 C 1.735084 4.170675 7.187054 2.960865 4.267559 17 C 1.717396 6.246210 9.560645 5.022265 5.933477 18 C 2.539891 6.278367 8.839503 4.126890 5.347094 19 C 8.189897 11.526739 12.394056 8.040688 9.176063 20 C 3.985000 7.572589 9.566482 4.811181 6.058112 21 C 4.697758 8.640252 10.910381 6.128380 7.046209 22 C 6.072624 9.873491 11.727295 7.017814 7.956968 23 C 6.756354 10.156485 11.333949 6.819910 8.000997 24 C 6.293369 9.272685 10.048654 5.669020 7.147045 25 C 4.977359 7.950296 9.091976 4.531261 6.123654 26 C 5.238748 2.370164 3.619858 2.354003 2.965826 27 C 6.417249 3.621917 2.346136 2.648049 3.586685 28 C 7.574836 4.073367 1.342717 4.033842 4.586431 29 C 7.798140 3.615651 2.348522 4.944303 5.058936 30 C 6.863483 2.344520 3.606829 4.793038 4.637332 31 C 5.543768 1.354143 4.062138 3.677473 3.626835 32 H 8.052941 6.876832 6.619346 4.733882 3.122419 33 H 6.741820 3.354778 4.852907 4.236780 2.134843 34 H 4.181169 4.770745 5.748195 0.973760 3.183649 35 H 2.831885 2.246958 6.200328 3.357538 4.126197 36 H 2.453792 7.148849 10.638357 6.086166 6.859350 37 H 4.418928 8.628433 11.412551 6.622066 7.290717 38 H 6.772908 10.727146 12.768294 8.038033 8.804898 39 H 7.120559 9.733254 9.916300 5.859291 7.478816 40 H 4.917200 7.348794 8.096201 3.682634 5.626454 41 H 6.584171 4.512205 2.586958 2.259943 3.711538 42 H 8.830666 4.506544 2.587024 5.986982 6.021176 43 H 7.284420 2.556014 4.507962 5.759129 5.368634 44 H 4.099324 2.295438 6.129113 3.358713 2.079731 45 H 3.528818 3.834574 6.740003 2.710516 2.046093 46 H 4.207862 4.674336 5.550705 2.576376 5.129763 47 H 3.481491 4.403167 6.597188 3.915381 5.940055 48 H 4.618387 3.532670 4.883512 3.300189 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464756 6.428707 0.000000 9 N 9.207905 11.315766 7.629616 0.000000 10 C 1.319421 1.359553 5.750889 10.006972 0.000000 11 C 2.202126 1.319630 5.653513 11.360951 2.087868 12 C 2.432790 3.601823 3.346499 10.006005 3.472366 13 C 3.282613 4.360224 2.972088 10.022160 4.254813 14 C 4.611719 5.855507 2.478425 10.051278 5.708335 15 C 5.705202 6.848980 3.166070 10.353144 6.717511 16 C 4.736529 6.420750 1.301190 8.886269 5.995699 17 C 6.081329 8.065437 2.308010 7.753435 7.398696 18 C 5.284371 7.388165 1.381191 6.860738 6.590721 19 C 8.280035 10.440764 6.489053 1.157718 9.161491 20 C 5.670802 7.897890 2.466489 5.386493 6.901317 21 C 6.584516 8.831977 3.731380 4.830818 7.779387 22 C 7.306550 9.560899 4.876784 3.507954 8.398408 23 C 7.221441 9.440029 5.083078 2.596146 8.219020 24 C 6.397181 8.570142 4.250930 3.509538 7.389445 25 C 5.566308 7.756651 2.869539 4.833135 6.686144 26 C 3.978699 4.260549 4.437497 11.381295 4.575087 27 C 4.322972 4.305396 5.222554 11.599611 4.647597 28 C 5.389981 4.840268 6.571127 12.929739 5.466867 29 C 6.083133 5.309312 7.227451 13.990082 6.150536 30 C 5.843938 5.269016 6.685747 13.817531 6.095161 31 C 4.859061 4.763402 5.349159 12.575067 5.355982 32 H 2.099207 2.151594 6.380519 9.735826 1.080589 33 H 3.230348 2.149850 6.130070 12.292525 3.149119 34 H 3.184563 4.939165 1.996289 8.188147 4.300806 35 H 5.108038 6.107517 3.321355 10.945050 6.144380 36 H 6.957200 8.965040 3.350488 7.704956 8.263719 37 H 6.952130 9.151475 4.067922 5.637019 8.172945 38 H 8.139228 10.377411 5.836368 3.485728 9.203305 39 H 6.652375 8.716634 4.893911 3.488758 7.522331 40 H 5.146987 7.228021 2.520385 5.649502 6.236876 41 H 4.117566 4.374738 4.992365 10.825834 4.447757 42 H 7.020251 6.016813 8.302772 15.001217 6.959654 43 H 6.640612 5.952174 7.431862 14.707622 6.870612 44 H 3.261985 3.974662 4.036382 10.907691 4.128458 45 H 2.514250 4.194641 2.729327 9.137532 3.750333 46 H 5.575820 6.859391 2.970251 9.616322 6.573427 47 H 6.619103 7.851082 3.465931 10.531739 7.694375 48 H 6.029992 6.829785 4.170990 11.311835 6.892302 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336123 1.550192 0.000000 14 C 4.756160 2.548380 1.560127 0.000000 15 C 5.825251 3.914306 2.550549 1.534563 0.000000 16 C 5.433251 2.956438 2.519245 1.506546 2.483373 17 C 7.214434 4.761953 4.812045 3.914129 4.678582 18 C 6.674045 4.354099 4.270818 3.670320 4.345699 19 C 10.400607 8.933248 8.942143 8.924765 9.257228 20 C 7.397421 5.332115 5.290042 4.937465 5.477187 21 C 8.384950 6.363264 6.525762 6.143770 6.767181 22 C 9.270192 7.443673 7.596314 7.343457 7.881392 23 C 9.271512 7.635795 7.632764 7.538682 7.920436 24 C 8.389284 6.804512 6.612821 6.601523 6.860722 25 C 7.406461 5.607300 5.355536 5.238496 5.550000 26 C 3.204727 2.505951 1.524018 2.531183 3.008095 27 C 3.581197 3.566356 2.536461 3.624469 3.678049 28 C 4.212647 4.696450 3.806789 4.770072 4.688070 29 C 4.522273 5.052051 4.347542 5.121792 5.142008 30 C 4.224751 4.366846 3.843047 4.414746 4.684283 31 C 3.570037 3.090482 2.553975 3.112021 3.646441 32 H 3.131142 4.457893 5.180799 6.613885 7.562445 33 H 1.081539 2.859105 3.531482 4.813181 5.838024 34 H 4.318460 2.635020 1.931293 2.521933 3.087143 35 H 4.885355 2.765288 2.165577 1.093144 2.160361 36 H 8.138157 5.719061 5.870116 4.950114 5.679544 37 H 8.620143 6.508263 6.806805 6.303678 7.044449 38 H 10.108649 8.302795 8.556061 8.275102 8.863043 39 H 8.644130 7.270395 6.963221 7.082444 7.203549 40 H 6.853596 5.127617 4.644071 4.613828 4.771889 41 H 3.884444 3.816378 2.738217 3.875900 3.821551 42 H 5.345781 6.096885 5.430437 6.173879 6.111708 43 H 4.883273 5.043549 4.687996 5.084983 5.401482 44 H 2.742178 1.091383 2.188267 2.814223 4.237459 45 H 3.313248 1.091540 2.178847 2.763497 4.186622 46 H 5.991907 4.195688 2.767955 2.164035 1.091870 47 H 6.786322 4.711889 3.502371 2.170382 1.092123 48 H 5.787547 4.240167 2.810764 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737791 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715895 3.025209 2.502092 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455156 2.420962 23 C 6.315767 5.196213 4.264613 1.438428 2.790349 24 C 5.539449 4.938569 3.764853 2.455697 2.420779 25 C 4.155191 3.758073 2.486972 3.723077 1.400146 26 C 3.861143 6.236675 5.761376 10.327952 6.781757 27 C 4.888407 7.255699 6.591163 10.609844 7.425906 28 C 6.138535 8.540375 7.941086 11.958272 8.807422 29 C 6.574913 8.973684 8.563275 12.979147 9.578885 30 C 5.853504 8.176268 7.947073 12.757385 9.094512 31 C 4.505098 6.810725 6.585071 11.495778 7.753099 32 H 6.788912 8.019723 7.120556 8.983622 7.223227 33 H 5.690454 7.598428 7.197700 11.301133 8.072351 34 H 2.504676 4.260971 3.244870 7.134575 3.842410 35 H 2.120529 4.257471 4.328011 9.804910 5.703340 36 H 3.489344 1.079789 2.209215 6.600766 2.935604 37 H 4.817793 2.736319 2.724474 4.588994 2.160332 38 H 6.862294 5.069994 4.650051 2.672327 3.405782 39 H 6.185076 5.878844 4.636388 2.673430 3.405574 40 H 3.774795 4.025592 2.684692 4.598869 2.150006 41 H 4.927425 7.185814 6.345008 9.879731 6.994633 42 H 7.640291 10.040515 9.641591 14.004932 10.652595 43 H 6.486259 8.714645 8.629121 13.629465 9.850492 44 H 3.346438 5.072518 4.942858 9.818331 6.063601 45 H 2.568042 3.920072 3.501879 8.053133 4.426095 46 H 2.756482 4.792974 4.176442 8.557094 5.071356 47 H 2.695911 4.495592 4.397007 9.427528 5.582251 48 H 3.437557 5.712135 5.400455 10.232136 6.522777 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040647 9.090384 9.055547 7.963858 6.748012 27 C 8.745398 9.665197 9.434403 8.229454 7.135685 28 C 10.127238 11.051315 10.803435 9.580465 8.506777 29 C 10.857430 11.880534 11.761697 10.597300 9.443604 30 C 10.304831 11.425007 11.467232 10.398951 9.160069 31 C 8.941160 10.082221 10.179511 9.159766 7.891896 32 H 8.018146 8.471338 8.183384 7.399869 6.885606 33 H 9.083785 10.056240 10.119672 9.224280 8.159577 34 H 5.164896 6.049797 5.881169 4.765461 3.585605 35 H 6.797241 8.069112 8.395340 7.546510 6.170295 36 H 2.925416 4.245397 5.260435 5.277686 4.281521 37 H 1.084764 2.136121 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335559 9.140743 8.776173 7.516142 6.523528 42 H 11.936924 12.950538 12.805826 11.622196 10.488553 43 H 11.010302 12.182504 12.310699 11.291809 10.020987 44 H 7.008361 8.169319 8.490729 7.734604 6.499994 45 H 5.359792 6.452287 6.740560 6.028939 4.845911 46 H 6.428510 7.414004 7.283314 6.127292 4.895817 47 H 6.782547 7.935603 8.076576 7.109951 5.797829 48 H 7.827463 8.928351 8.918346 7.807301 6.525285 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544928 5.476055 6.264533 7.038978 7.092978 33 H 3.034764 3.512242 3.880195 3.869187 3.431258 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741191 4.020846 4.968500 5.019571 4.063752 36 H 7.287567 8.329525 9.607625 10.007320 9.163331 37 H 8.326106 9.169404 10.532886 11.146674 10.470434 38 H 10.063565 10.683267 12.069437 12.867077 12.364937 39 H 8.202716 8.286522 9.589985 10.701485 10.643147 40 H 5.939812 6.211920 7.563705 8.552719 8.362279 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909238 4.960303 4.027793 45 H 3.456949 4.471116 5.687873 6.111808 5.415214 46 H 3.349248 3.698025 4.806165 5.522568 5.295054 47 H 4.008994 4.733387 5.660675 5.994465 5.439581 48 H 2.668675 3.179050 3.942085 4.286195 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393499 0.000000 33 H 2.978138 4.163943 0.000000 34 H 4.435484 4.928671 4.897657 0.000000 35 H 2.794232 7.125440 4.732060 3.525408 0.000000 36 H 7.802110 8.839764 8.525007 5.300994 5.200430 37 H 9.088658 8.481681 9.249789 5.693065 6.803297 38 H 11.008803 9.237556 10.896799 7.073184 8.938353 39 H 9.476085 7.437767 9.508827 5.044951 8.090180 40 H 7.150049 6.496237 7.571714 2.796153 5.628836 41 H 3.371672 5.128935 4.093355 3.183354 4.515385 42 H 3.388311 7.799598 4.631002 6.936516 6.026701 43 H 2.134222 7.888170 3.953944 6.557565 4.531527 44 H 2.794355 5.163901 2.704177 3.625329 2.586073 45 H 4.097227 4.597392 3.802845 2.518780 3.093421 46 H 4.291463 7.307746 6.166802 2.638681 3.062679 47 H 4.444622 8.538652 6.761837 3.911791 2.516203 48 H 3.115900 7.775884 5.644743 3.736510 2.484343 36 37 38 39 40 36 H 0.000000 37 H 2.307180 0.000000 38 H 4.710542 2.465336 0.000000 39 H 6.291962 4.959200 4.300409 0.000000 40 H 4.750649 4.297057 4.959206 2.480373 0.000000 41 H 8.262563 8.872393 10.181827 7.468418 5.552275 42 H 11.069554 12.229786 13.941322 11.687617 9.578418 43 H 9.649577 11.089934 13.089035 11.590468 9.267729 44 H 5.959262 7.005699 8.971364 8.264081 6.072822 45 H 4.826577 5.466979 7.273263 6.602272 4.538123 46 H 5.805961 6.864282 8.441799 6.355299 4.009943 47 H 5.389085 6.971803 8.869916 7.526306 5.130779 48 H 6.710925 8.106935 9.920495 8.073237 5.681841 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957378 4.500022 0.000000 45 H 4.551777 7.167041 6.063529 1.778650 0.000000 46 H 3.526547 6.486298 6.131783 4.755635 4.373537 47 H 4.898594 6.915771 6.024326 4.920831 4.846715 48 H 3.518237 5.189465 4.628734 4.444698 4.750109 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363032 0.0722627 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9450339510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000066 0.000025 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3143 1673. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3175 2669. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000150 -0.000003801 -0.000001840 2 9 -0.000000992 -0.000001487 -0.000000441 3 9 0.000001668 0.000003732 0.000001203 4 8 0.000000636 0.000001017 0.000000261 5 7 -0.000002482 0.000001051 0.000001219 6 7 -0.000002474 0.000001547 0.000001454 7 7 -0.000003205 0.000002581 0.000002256 8 7 0.000000655 -0.000000964 -0.000000602 9 7 0.000001186 0.000001358 0.000000253 10 6 -0.000003327 0.000003004 0.000002453 11 6 -0.000003191 0.000001561 0.000002081 12 6 -0.000001768 -0.000000574 0.000000264 13 6 -0.000000380 0.000000305 0.000000014 14 6 0.000000815 -0.000001356 -0.000000933 15 6 0.000002462 -0.000000983 -0.000001163 16 6 0.000000721 -0.000001832 -0.000001070 17 6 0.000000183 -0.000003338 -0.000001723 18 6 0.000000433 -0.000002100 -0.000000957 19 6 0.000001058 0.000000645 -0.000000031 20 6 0.000000609 -0.000001294 -0.000000822 21 6 -0.000000022 -0.000001985 -0.000001154 22 6 0.000000353 -0.000001404 -0.000000704 23 6 0.000000828 0.000000107 -0.000000255 24 6 0.000001493 0.000000739 0.000000108 25 6 0.000001105 0.000000202 -0.000000287 26 6 0.000000093 0.000000412 0.000000244 27 6 0.000000915 0.000001912 0.000000607 28 6 0.000000731 0.000002524 0.000001073 29 6 0.000000485 0.000001624 0.000000588 30 6 -0.000000220 0.000000295 0.000000243 31 6 -0.000000584 -0.000000131 0.000000108 32 1 -0.000003456 0.000003591 0.000002763 33 1 -0.000003046 0.000001172 0.000001496 34 1 0.000000587 0.000000721 0.000000170 35 1 0.000000220 -0.000002068 -0.000001038 36 1 -0.000000146 -0.000004172 -0.000001985 37 1 -0.000000653 -0.000003003 -0.000001216 38 1 -0.000000312 -0.000001836 -0.000000785 39 1 0.000002025 0.000001844 0.000000234 40 1 0.000001764 0.000000645 -0.000000276 41 1 0.000001257 0.000002587 0.000000831 42 1 0.000000502 0.000002096 0.000000850 43 1 -0.000000686 -0.000000383 0.000000052 44 1 -0.000002290 -0.000001042 0.000000157 45 1 -0.000001767 -0.000000762 0.000000271 46 1 0.000002882 -0.000000181 -0.000001019 47 1 0.000002880 -0.000001960 -0.000001853 48 1 0.000002603 -0.000000618 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004172 RMS 0.000001586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000093 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= 2.55D-11 DEPred=-4.50D-11 R=-5.66D-01 Trust test=-5.66D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.87696783D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45898 0.54102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 0.00000 0.00000 0.00000 3.27883 R2 3.24541 -0.00000 -0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 -0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 -0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 -0.00000 0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 -0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 -0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 -0.00000 -0.00000 -0.00000 2.92944 R19 2.06242 0.00000 -0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 -0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 -0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 -0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 -0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 -0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 -0.00000 -0.00000 -0.00000 -0.00000 2.58313 R30 2.04051 -0.00000 -0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 -0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 -0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 -0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 -0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 -0.00000 0.00000 0.00000 2.04526 R47 2.61841 -0.00000 -0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -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 0.000143 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.497621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962852 7.941735 6.658620 2 9 0 -2.021706 10.798202 2.891763 3 9 0 2.340172 9.548753 -0.065733 4 8 0 1.107786 8.410832 4.429572 5 7 0 1.137107 11.162279 5.060779 6 7 0 2.176222 10.890465 5.875304 7 7 0 2.718739 12.534302 4.423053 8 7 0 -0.480992 7.355509 6.489424 9 7 0 3.709311 4.232251 12.047991 10 6 0 3.097552 11.737460 5.457427 11 6 0 1.479974 12.138123 4.199611 12 6 0 -0.086329 10.389883 5.134529 13 6 0 -0.045580 9.171319 4.177170 14 6 0 -1.328646 8.303235 4.362009 15 6 0 -1.298302 7.074206 3.443613 16 6 0 -1.460448 7.856841 5.794853 17 6 0 -2.194774 7.253715 8.031986 18 6 0 -0.875193 7.013591 7.768247 19 6 0 2.936681 4.705210 11.327113 20 6 0 0.108127 6.427772 8.697547 21 6 0 -0.141856 6.379969 10.075020 22 6 0 0.780145 5.813293 10.940730 23 6 0 1.975524 5.291936 10.432124 24 6 0 2.241560 5.342674 9.059759 25 6 0 1.310149 5.908422 8.201736 26 6 0 0.055297 9.666599 2.739411 27 6 0 1.169656 9.361772 1.958936 28 6 0 1.256993 9.855255 0.666163 29 6 0 0.273917 10.652363 0.102180 30 6 0 -0.842612 10.962874 0.872011 31 6 0 -0.929585 10.468164 2.162347 32 1 0 4.073996 11.786752 5.917645 33 1 0 0.802431 12.521180 3.448658 34 1 0 0.991279 7.991024 5.300431 35 1 0 -2.195757 8.921214 4.114652 36 1 0 -2.751464 7.047920 8.934033 37 1 0 -1.055105 6.803938 10.478677 38 1 0 0.585986 5.779321 12.006703 39 1 0 3.170513 4.938083 8.674130 40 1 0 1.505537 5.945701 7.136337 41 1 0 1.963385 8.748361 2.365266 42 1 0 0.385682 11.017501 -0.911569 43 1 0 -1.644751 11.582248 0.488352 44 1 0 -0.932487 11.037371 4.898112 45 1 0 -0.174738 10.048401 6.167502 46 1 0 -0.407965 6.477763 3.652749 47 1 0 -2.183994 6.456650 3.607644 48 1 0 -1.277945 7.380576 2.395344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820204 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664633 4.225886 4.798062 0.000000 5 N 5.452950 3.849062 5.507446 2.823074 0.000000 6 N 5.976510 5.150983 6.092864 3.062724 1.347996 7 N 7.640020 5.275481 5.404259 4.426987 2.188767 8 N 2.555761 5.212398 7.465880 2.807296 4.376159 9 N 9.344697 12.640916 13.299700 9.070213 10.171659 10 C 7.251131 5.802727 5.989103 4.010251 2.081227 11 C 6.587496 3.970845 5.063392 3.752880 1.345897 12 C 4.073164 2.990385 5.799838 2.416510 1.448734 13 C 4.022430 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977720 5.883573 2.439743 3.839578 15 C 3.722849 3.833536 5.628266 2.923687 5.025812 16 C 1.735085 4.170677 7.187054 2.960865 4.267561 17 C 1.717396 6.246217 9.560647 5.022271 5.933496 18 C 2.539891 6.278365 8.839505 4.126892 5.347088 19 C 8.189897 11.526720 12.394058 8.040682 9.176010 20 C 3.985000 7.572581 9.566484 4.811180 6.058089 21 C 4.697757 8.640243 10.910386 6.128384 7.046194 22 C 6.072624 9.873477 11.727300 7.017815 7.956940 23 C 6.756355 10.156468 11.333951 6.819905 8.000951 24 C 6.293369 9.272669 10.048652 5.669009 7.146990 25 C 4.977360 7.950284 9.091974 4.531250 6.123608 26 C 5.238757 2.370164 3.619858 2.354003 2.965826 27 C 6.417254 3.621917 2.346136 2.648048 3.586686 28 C 7.574840 4.073367 1.342717 4.033841 4.586430 29 C 7.798146 3.615651 2.348522 4.944302 5.058935 30 C 6.863493 2.344520 3.606829 4.793038 4.637330 31 C 5.543779 1.354142 4.062138 3.677473 3.626834 32 H 8.052977 6.876828 6.619335 4.733878 3.122419 33 H 6.741849 3.354778 4.852929 4.236791 2.134843 34 H 4.181179 4.770745 5.748195 0.973760 3.183639 35 H 2.831887 2.246961 6.200328 3.357538 4.126198 36 H 2.453792 7.148859 10.638360 6.086173 6.859375 37 H 4.418927 8.628425 11.412558 6.622075 7.290717 38 H 6.772908 10.727131 12.768300 8.038037 8.804875 39 H 7.120560 9.733237 9.916297 5.859275 7.478748 40 H 4.917201 7.348783 8.096197 3.682615 5.626399 41 H 6.584174 4.512205 2.586957 2.259942 3.711540 42 H 8.830672 4.506544 2.587024 5.986981 6.021174 43 H 7.284431 2.556015 4.507962 5.759128 5.368631 44 H 4.099358 2.295437 6.129113 3.358713 2.079731 45 H 3.528855 3.834574 6.740002 2.710516 2.046093 46 H 4.207840 4.674339 5.550706 2.576376 5.129765 47 H 3.481458 4.403169 6.597186 3.915381 5.940056 48 H 4.618369 3.532673 4.883509 3.300185 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464733 6.428690 0.000000 9 N 9.207836 11.315695 7.629616 0.000000 10 C 1.319421 1.359553 5.750869 10.006895 0.000000 11 C 2.202126 1.319630 5.653497 11.360890 2.087867 12 C 2.432790 3.601824 3.346479 10.005962 3.472366 13 C 3.282609 4.360226 2.972081 10.022146 4.254811 14 C 4.611716 5.855509 2.478426 10.051280 5.708334 15 C 5.705197 6.848983 3.166085 10.353174 6.717508 16 C 4.736530 6.420753 1.301190 8.886270 5.995701 17 C 6.081351 8.065457 2.308009 7.753435 7.398719 18 C 5.284366 7.388160 1.381191 6.860739 6.590716 19 C 8.279970 10.440700 6.489053 1.157718 9.161422 20 C 5.670776 7.897867 2.466489 5.386493 6.901292 21 C 6.584503 8.831962 3.731379 4.830817 7.779374 22 C 7.306521 9.560869 4.876784 3.507953 8.398378 23 C 7.221386 9.439977 5.083079 2.596146 8.218963 24 C 6.397109 8.570079 4.250932 3.509538 7.389372 25 C 5.566248 7.756600 2.869540 4.833136 6.686085 26 C 3.978693 4.260551 4.437493 11.381283 4.575084 27 C 4.322963 4.305400 5.222552 11.599606 4.647592 28 C 5.389972 4.840271 6.571126 12.929735 5.466861 29 C 6.083126 5.309312 7.227449 13.990074 6.150530 30 C 5.843932 5.269014 6.685744 13.817518 6.095155 31 C 4.859056 4.763401 5.349154 12.575051 5.355978 32 H 2.099207 2.151594 6.380499 9.735740 1.080589 33 H 3.230348 2.149850 6.130056 12.292470 3.149119 34 H 3.184545 4.939158 1.996288 8.188139 4.300793 35 H 5.108037 6.107518 3.321354 10.945047 6.144380 36 H 6.957231 8.965068 3.350487 7.704956 8.263750 37 H 6.952138 9.151478 4.067920 5.637019 8.172953 38 H 8.139208 10.377386 5.836367 3.485727 9.203283 39 H 6.652285 8.716553 4.893913 3.488759 7.522236 40 H 5.146913 7.227961 2.520388 5.649502 6.236804 41 H 4.117557 4.374745 4.992364 10.825833 4.447753 42 H 7.020243 6.016812 8.302771 15.001210 6.959647 43 H 6.640606 5.952170 7.431859 14.707606 6.870606 44 H 3.261987 3.974661 4.036363 10.907645 4.128459 45 H 2.514252 4.194641 2.729302 9.137482 3.750335 46 H 5.575815 6.859396 2.970269 9.616359 6.573426 47 H 6.619100 7.851085 3.465952 10.531783 7.694373 48 H 6.029984 6.829786 4.171002 11.311863 6.892297 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336127 1.550192 0.000000 14 C 4.756163 2.548380 1.560127 0.000000 15 C 5.825256 3.914306 2.550549 1.534563 0.000000 16 C 5.433254 2.956439 2.519246 1.506546 2.483373 17 C 7.214452 4.761969 4.812052 3.914128 4.678574 18 C 6.674040 4.354093 4.270817 3.670321 4.345705 19 C 10.400552 8.933208 8.942130 8.924768 9.257256 20 C 7.397399 5.332095 5.290036 4.937466 5.477202 21 C 8.384933 6.363250 6.525759 6.143771 6.767192 22 C 9.270163 7.443650 7.596308 7.343458 7.881409 23 C 9.271465 7.635759 7.632753 7.538684 7.920461 24 C 8.389230 6.804471 6.612806 6.601526 6.860752 25 C 7.406418 5.607264 5.355523 5.238499 5.550028 26 C 3.204734 2.505950 1.524018 2.531183 3.008095 27 C 3.581207 3.566356 2.536461 3.624468 3.678048 28 C 4.212655 4.696450 3.806789 4.770071 4.688070 29 C 4.522278 5.052050 4.347542 5.121792 5.142009 30 C 4.224753 4.366845 3.843047 4.414747 4.684285 31 C 3.570040 3.090481 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180796 6.613883 7.562441 33 H 1.081539 2.859105 3.531491 4.813187 5.838034 34 H 4.318456 2.635012 1.931292 2.521937 3.087152 35 H 4.885357 2.765289 2.165576 1.093144 2.160361 36 H 8.138180 5.719081 5.870125 4.950114 5.679532 37 H 8.620141 6.508260 6.806807 6.303677 7.044453 38 H 10.108623 8.302775 8.556057 8.275102 8.863057 39 H 8.644063 7.270345 6.963202 7.082448 7.203585 40 H 6.853547 5.127575 4.644054 4.613833 4.771923 41 H 3.884455 3.816378 2.738217 3.875899 3.821548 42 H 5.345786 6.096884 5.430437 6.173879 6.111709 43 H 4.883272 5.043548 4.687996 5.084985 5.401485 44 H 2.742175 1.091383 2.188267 2.814223 4.237460 45 H 3.313247 1.091540 2.178847 2.763497 4.186622 46 H 5.991915 4.195689 2.767956 2.164035 1.091870 47 H 6.786326 4.711889 3.502371 2.170383 1.092123 48 H 5.787551 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715895 3.025209 2.502091 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455155 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539450 4.938569 3.764853 2.455697 2.420779 25 C 4.155193 3.758073 2.486972 3.723077 1.400146 26 C 3.861144 6.236680 5.761376 10.327942 6.781754 27 C 4.888407 7.255703 6.591164 10.609839 7.425906 28 C 6.138535 8.540378 7.941088 11.958268 8.807422 29 C 6.574914 8.973687 8.563276 12.979140 9.578883 30 C 5.853506 8.176273 7.947072 12.757373 9.094507 31 C 4.505100 6.810730 6.585070 11.495764 7.753093 32 H 6.788913 8.019747 7.120552 8.983545 7.223202 33 H 5.690458 7.598442 7.197695 11.301083 8.072331 34 H 2.504680 4.260980 3.244874 7.134568 3.842409 35 H 2.120529 4.257471 4.328010 9.804907 5.703338 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817791 2.736319 2.724473 4.588994 2.160332 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185078 5.878844 4.636388 2.673430 3.405574 40 H 3.774798 4.025592 2.684692 4.598869 2.150006 41 H 4.927424 7.185817 6.345010 9.879731 6.994634 42 H 7.640292 10.040518 9.641592 14.004926 10.652594 43 H 6.486261 8.714651 8.629120 13.629450 9.850487 44 H 3.346440 5.072533 4.942850 9.818289 6.063579 45 H 2.568044 3.920091 3.501870 8.053087 4.426070 46 H 2.756480 4.792964 4.176450 8.557130 5.071375 47 H 2.695912 4.495579 4.397017 9.427569 5.582273 48 H 3.437557 5.712128 5.400460 10.232163 6.522791 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040645 9.090380 9.055539 7.963848 6.748003 27 C 8.745400 9.665197 9.434400 8.229448 7.135679 28 C 10.127240 11.051315 10.803433 9.580460 8.506773 29 C 10.857429 11.880531 11.761691 10.597294 9.443599 30 C 10.304826 11.424999 11.467222 10.398941 9.160062 31 C 8.941155 10.082212 10.179499 9.159754 7.891887 32 H 8.018135 8.471308 8.183321 7.399787 6.885542 33 H 9.083767 10.056211 10.119630 9.224234 8.159541 34 H 5.164900 6.049798 5.881163 4.765449 3.585593 35 H 6.797236 8.069108 8.395338 7.546510 6.170296 36 H 2.925417 4.245398 5.260435 5.277686 4.281520 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335564 9.140747 8.776173 7.516137 6.523524 42 H 11.936923 12.950535 12.805821 11.622191 10.488549 43 H 11.010295 12.182494 12.310687 11.291799 10.020980 44 H 7.008343 8.169292 8.490692 7.734563 6.499959 45 H 5.359773 6.452259 6.740518 6.028890 4.845866 46 H 6.428525 7.414026 7.283346 6.127330 4.895850 47 H 6.782563 7.935627 8.076613 7.109995 5.797868 48 H 7.827473 8.928366 8.918369 7.807329 6.525309 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544922 5.476047 6.264523 7.038968 7.092970 33 H 3.034778 3.512262 3.880215 3.869202 3.431267 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741191 4.020846 4.968500 5.019571 4.063753 36 H 7.287573 8.329529 9.607629 10.007325 9.163338 37 H 8.326107 9.169409 10.532890 11.146675 10.470431 38 H 10.063561 10.683269 12.069439 12.867074 12.364929 39 H 8.202702 8.286512 9.589978 10.701476 10.643136 40 H 5.939801 6.211911 7.563699 8.552714 8.362272 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909238 4.960303 4.027792 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349250 3.698026 4.806167 5.522571 5.295058 47 H 4.008993 4.733385 5.660673 5.994465 5.439581 48 H 2.668673 3.179047 3.942083 4.286195 3.917003 31 32 33 34 35 31 C 0.000000 32 H 6.393493 0.000000 33 H 2.978146 4.163943 0.000000 34 H 4.435483 4.928656 4.897657 0.000000 35 H 2.794233 7.125439 4.732064 3.525411 0.000000 36 H 7.802118 8.839798 8.525027 5.301003 5.200430 37 H 9.088655 8.481694 9.249782 5.693074 6.803290 38 H 11.008794 9.237536 10.896772 7.073187 8.938347 39 H 9.476071 7.437659 9.508772 5.044933 8.090181 40 H 7.150039 6.496158 7.571675 2.796132 5.628839 41 H 3.371672 5.128927 4.093375 3.183355 4.515384 42 H 3.388311 7.799588 4.631016 6.936516 6.026702 43 H 2.134222 7.888163 3.953948 6.557564 4.531530 44 H 2.794354 5.163902 2.704172 3.625323 2.586074 45 H 4.097226 4.597394 3.802842 2.518771 3.093422 46 H 4.291466 7.307742 6.166815 2.638693 3.062679 47 H 4.444622 8.538649 6.761844 3.911801 2.516202 48 H 3.115901 7.775877 5.644754 3.736516 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307181 0.000000 38 H 4.710543 2.465336 0.000000 39 H 6.291962 4.959199 4.300408 0.000000 40 H 4.750648 4.297057 4.959206 2.480372 0.000000 41 H 8.262566 8.872401 10.181834 7.468410 5.552265 42 H 11.069558 12.229787 13.941320 11.687610 9.578414 43 H 9.649584 11.089929 13.089024 11.590456 9.267722 44 H 5.959283 7.005691 8.971339 8.264033 6.072785 45 H 4.826603 5.466975 7.273239 6.602215 4.538073 46 H 5.805947 6.864289 8.441819 6.355343 4.009983 47 H 5.389067 6.971807 8.869936 7.526359 5.130827 48 H 6.710914 8.106938 9.920508 8.073271 5.681870 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957378 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486300 6.131787 4.755636 4.373537 47 H 4.898591 6.915770 6.024327 4.920832 4.846716 48 H 3.518233 5.189465 4.628738 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363029 0.0722631 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9455157807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000036 -0.000014 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2427 2170. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000096 -0.000003654 -0.000001766 2 9 -0.000001074 -0.000001524 -0.000000413 3 9 0.000001652 0.000003771 0.000001232 4 8 0.000000589 0.000001072 0.000000368 5 7 -0.000002558 0.000001044 0.000001060 6 7 -0.000002451 0.000001677 0.000001809 7 7 -0.000003556 0.000002615 0.000002319 8 7 0.000000623 -0.000001180 -0.000000882 9 7 0.000001118 0.000001254 0.000000165 10 6 -0.000003230 0.000002885 0.000002359 11 6 -0.000002954 0.000001590 0.000001731 12 6 -0.000001841 -0.000000507 0.000000348 13 6 -0.000000100 0.000000157 -0.000000046 14 6 0.000000750 -0.000001353 -0.000000829 15 6 0.000002430 -0.000000996 -0.000001234 16 6 0.000000484 -0.000001834 -0.000001133 17 6 0.000000078 -0.000003272 -0.000001623 18 6 0.000000389 -0.000002036 -0.000000840 19 6 0.000001376 0.000000570 0.000000295 20 6 0.000000645 -0.000001273 -0.000000800 21 6 -0.000000007 -0.000001931 -0.000001011 22 6 -0.000000001 -0.000001217 -0.000000619 23 6 0.000000715 0.000000128 -0.000000325 24 6 0.000001476 0.000000733 -0.000000300 25 6 0.000001202 0.000000148 -0.000000355 26 6 0.000000155 0.000000562 0.000000171 27 6 0.000000748 0.000001997 0.000000736 28 6 0.000000856 0.000002461 0.000000983 29 6 0.000000436 0.000001646 0.000000586 30 6 -0.000000320 0.000000276 0.000000258 31 6 -0.000000296 -0.000000287 0.000000112 32 1 -0.000003497 0.000003608 0.000002817 33 1 -0.000002991 0.000001068 0.000001531 34 1 0.000000634 0.000000730 0.000000112 35 1 0.000000244 -0.000002112 -0.000001041 36 1 -0.000000147 -0.000004170 -0.000001936 37 1 -0.000000622 -0.000002966 -0.000001202 38 1 -0.000000302 -0.000001832 -0.000000740 39 1 0.000002086 0.000001751 0.000000210 40 1 0.000001778 0.000000610 -0.000000265 41 1 0.000001247 0.000002646 0.000000827 42 1 0.000000504 0.000002087 0.000000813 43 1 -0.000000732 -0.000000398 0.000000022 44 1 -0.000002222 -0.000001080 0.000000208 45 1 -0.000001811 -0.000000718 0.000000256 46 1 0.000002878 -0.000000159 -0.000001018 47 1 0.000002926 -0.000001943 -0.000001854 48 1 0.000002594 -0.000000645 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004170 RMS 0.000001580 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 0.000000086 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.27D-11 DEPred=-4.50D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.63160134D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53706 0.46294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 -0.00000 -0.00000 0.00000 -0.00000 3.27883 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 0.00000 2.55896 R4 2.53737 0.00000 -0.00000 0.00000 -0.00000 2.53737 R5 2.65391 0.00000 -0.00000 -0.00000 -0.00000 2.65390 R6 1.84014 -0.00000 -0.00000 0.00000 0.00000 1.84014 R7 2.54734 0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 0.00000 2.54338 R9 2.73771 0.00000 -0.00000 0.00000 -0.00000 2.73771 R10 2.49334 0.00000 -0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 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-0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 0.00000 -0.00000 0.00000 0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 0.00000 0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 -0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D115 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 -0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.717929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962845 7.941752 6.658626 2 9 0 -2.021710 10.798192 2.891756 3 9 0 2.340180 9.548758 -0.065728 4 8 0 1.107790 8.410841 4.429578 5 7 0 1.137098 11.162289 5.060779 6 7 0 2.176209 10.890484 5.875311 7 7 0 2.718727 12.534314 4.423054 8 7 0 -0.480990 7.355506 6.489424 9 7 0 3.709305 4.232223 12.047983 10 6 0 3.097538 11.737480 5.457434 11 6 0 1.479965 12.138129 4.199607 12 6 0 -0.086336 10.389889 5.134527 13 6 0 -0.045579 9.171322 4.177171 14 6 0 -1.328642 8.303233 4.362009 15 6 0 -1.298290 7.074202 3.443617 16 6 0 -1.460444 7.856843 5.794854 17 6 0 -2.194767 7.253732 8.031992 18 6 0 -0.875189 7.013595 7.768249 19 6 0 2.936676 4.705188 11.327107 20 6 0 0.108129 6.427771 8.697548 21 6 0 -0.141843 6.379987 10.075023 22 6 0 0.780156 5.813305 10.940731 23 6 0 1.975521 5.291921 10.432120 24 6 0 2.241547 5.342639 9.059752 25 6 0 1.310137 5.908394 8.201732 26 6 0 0.055299 9.666599 2.739411 27 6 0 1.169660 9.361777 1.958939 28 6 0 1.256999 9.855256 0.666165 29 6 0 0.273920 10.652358 0.102178 30 6 0 -0.842613 10.962865 0.872006 31 6 0 -0.929586 10.468158 2.162343 32 1 0 4.073979 11.786779 5.917657 33 1 0 0.802424 12.521179 3.448648 34 1 0 0.991281 7.991030 5.300435 35 1 0 -2.195755 8.921208 4.114649 36 1 0 -2.751456 7.047944 8.934042 37 1 0 -1.055081 6.803977 10.478683 38 1 0 0.586005 5.779349 12.006706 39 1 0 3.170489 4.938028 8.674119 40 1 0 1.505516 5.945658 7.136330 41 1 0 1.963392 8.748370 2.365272 42 1 0 0.385684 11.017494 -0.911571 43 1 0 -1.644754 11.582234 0.488343 44 1 0 -0.932495 11.037373 4.898105 45 1 0 -0.174747 10.048409 6.167500 46 1 0 -0.407951 6.477764 3.652756 47 1 0 -2.183979 6.456642 3.607647 48 1 0 -1.277932 7.380569 2.395347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820196 0.000000 3 F 8.713293 5.416076 0.000000 4 O 4.664630 4.225886 4.798063 0.000000 5 N 5.452935 3.849064 5.507446 2.823072 0.000000 6 N 5.976494 5.150985 6.092869 3.062726 1.347996 7 N 7.640005 5.275485 5.404258 4.426984 2.188767 8 N 2.555761 5.212401 7.465880 2.807298 4.376166 9 N 9.344696 12.640924 13.299700 9.070216 10.171680 10 C 7.251114 5.802729 5.989107 4.010251 2.081228 11 C 6.587482 3.970848 5.063387 3.752876 1.345897 12 C 4.073150 2.990386 5.799838 2.416510 1.448734 13 C 4.022424 2.864279 4.882263 1.404386 2.478595 14 C 2.841784 2.977719 5.883574 2.439743 3.839578 15 C 3.722858 3.833535 5.628267 2.923687 5.025812 16 C 1.735085 4.170676 7.187054 2.960865 4.267559 17 C 1.717396 6.246213 9.560646 5.022268 5.933486 18 C 2.539891 6.278365 8.839504 4.126891 5.347088 19 C 8.189897 11.526728 12.394058 8.040685 9.176029 20 C 3.985000 7.572583 9.566484 4.811181 6.058096 21 C 4.697758 8.640241 10.910379 6.128377 7.046186 22 C 6.072624 9.873477 11.727293 7.017810 7.956939 23 C 6.756354 10.156474 11.333951 6.819907 8.000967 24 C 6.293368 9.272680 10.048658 5.669019 7.147021 25 C 4.977358 7.950294 9.091981 4.531262 6.123637 26 C 5.238753 2.370164 3.619858 2.354003 2.965826 27 C 6.417252 3.621917 2.346136 2.648048 3.586686 28 C 7.574838 4.073367 1.342717 4.033841 4.586431 29 C 7.798143 3.615651 2.348522 4.944302 5.058936 30 C 6.863488 2.344520 3.606829 4.793038 4.637331 31 C 5.543774 1.354142 4.062138 3.677473 3.626835 32 H 8.052959 6.876831 6.619342 4.733879 3.122419 33 H 6.741837 3.354780 4.852919 4.236785 2.134843 34 H 4.181174 4.770745 5.748195 0.973760 3.183643 35 H 2.831886 2.246960 6.200328 3.357538 4.126198 36 H 2.453792 7.148854 10.638358 6.086170 6.859362 37 H 4.418929 8.628417 11.412546 6.622062 7.290694 38 H 6.772909 10.727129 12.768290 8.038028 8.804866 39 H 7.120559 9.733252 9.916308 5.859291 7.478792 40 H 4.917199 7.348797 8.096210 3.682638 5.626444 41 H 6.584173 4.512205 2.586957 2.259942 3.711539 42 H 8.830670 4.506544 2.587024 5.986982 6.021176 43 H 7.284426 2.556015 4.507962 5.759128 5.368633 44 H 4.099344 2.295438 6.129112 3.358713 2.079731 45 H 3.528838 3.834573 6.740003 2.710517 2.046093 46 H 4.207850 4.674339 5.550707 2.576375 5.129764 47 H 3.481473 4.403169 6.597188 3.915381 5.940055 48 H 4.618377 3.532673 4.883510 3.300186 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464741 6.428696 0.000000 9 N 9.207860 11.315719 7.629616 0.000000 10 C 1.319421 1.359553 5.750876 10.006921 0.000000 11 C 2.202126 1.319630 5.653503 11.360911 2.087868 12 C 2.432790 3.601824 3.346487 10.005978 3.472366 13 C 3.282611 4.360225 2.972084 10.022151 4.254812 14 C 4.611717 5.855508 2.478426 10.051279 5.708335 15 C 5.705199 6.848982 3.166078 10.353162 6.717509 16 C 4.736528 6.420751 1.301190 8.886269 5.995699 17 C 6.081338 8.065446 2.308010 7.753435 7.398706 18 C 5.284365 7.388160 1.381191 6.860738 6.590715 19 C 8.279993 10.440722 6.489053 1.157718 9.161446 20 C 5.670783 7.897873 2.466489 5.386493 6.901299 21 C 6.584491 8.831951 3.731378 4.830818 7.779361 22 C 7.306517 9.560865 4.876783 3.507954 8.398373 23 C 7.221405 9.439994 5.083078 2.596146 8.218982 24 C 6.397149 8.570114 4.250932 3.509539 7.389412 25 C 5.566285 7.756632 2.869541 4.833136 6.686121 26 C 3.978696 4.260551 4.437494 11.381288 4.575087 27 C 4.322968 4.305399 5.222553 11.599608 4.647596 28 C 5.389977 4.840271 6.571127 12.929737 5.466865 29 C 6.083130 5.309314 7.227450 13.990077 6.150535 30 C 5.843936 5.269017 6.685745 13.817523 6.095159 31 C 4.859059 4.763403 5.349156 12.575057 5.355981 32 H 2.099207 2.151594 6.380505 9.735769 1.080589 33 H 3.230347 2.149850 6.130061 12.292490 3.149119 34 H 3.184552 4.939160 1.996288 8.188143 4.300798 35 H 5.108038 6.107519 3.321354 10.945049 6.144381 36 H 6.957214 8.965053 3.350487 7.704955 8.263733 37 H 6.952108 9.151450 4.067918 5.637020 8.172922 38 H 8.139193 10.377372 5.836365 3.485728 9.203266 39 H 6.652342 8.716606 4.893914 3.488759 7.522296 40 H 5.146969 7.228010 2.520390 5.649502 6.236860 41 H 4.117562 4.374742 4.992364 10.825834 4.447756 42 H 7.020248 6.016815 8.302771 15.001213 6.959652 43 H 6.640610 5.952174 7.431860 14.707612 6.870611 44 H 3.261986 3.974661 4.036372 10.907663 4.128459 45 H 2.514251 4.194641 2.729312 9.137502 3.750334 46 H 5.575817 6.859393 2.970261 9.616344 6.573426 47 H 6.619101 7.851084 3.465943 10.531766 7.694374 48 H 6.029987 6.829786 4.170996 11.311852 6.892300 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336126 1.550192 0.000000 14 C 4.756163 2.548380 1.560127 0.000000 15 C 5.825254 3.914306 2.550549 1.534563 0.000000 16 C 5.433253 2.956438 2.519245 1.506546 2.483373 17 C 7.214442 4.761961 4.812048 3.914129 4.678578 18 C 6.674040 4.354095 4.270817 3.670321 4.345703 19 C 10.400572 8.933224 8.942135 8.924767 9.257245 20 C 7.397405 5.332102 5.290038 4.937466 5.477196 21 C 8.384926 6.363246 6.525754 6.143769 6.767189 22 C 9.270161 7.443651 7.596305 7.343456 7.881403 23 C 9.271481 7.635773 7.632757 7.538683 7.920451 24 C 8.389261 6.804495 6.612817 6.601526 6.860738 25 C 7.406446 5.607288 5.355534 5.238500 5.550014 26 C 3.204732 2.505950 1.524018 2.531183 3.008095 27 C 3.581203 3.566356 2.536461 3.624469 3.678049 28 C 4.212652 4.696450 3.806789 4.770072 4.688070 29 C 4.522277 5.052050 4.347542 5.121792 5.142009 30 C 4.224753 4.366845 3.843047 4.414747 4.684285 31 C 3.570040 3.090481 2.553975 3.112022 3.646443 32 H 3.131142 4.457894 5.180798 6.613884 7.562443 33 H 1.081539 2.859105 3.531487 4.813185 5.838030 34 H 4.318457 2.635016 1.931292 2.521935 3.087148 35 H 4.885358 2.765289 2.165577 1.093144 2.160361 36 H 8.138168 5.719071 5.870121 4.950114 5.679538 37 H 8.620118 6.508244 6.806796 6.303674 7.044454 38 H 10.108613 8.302769 8.556051 8.275099 8.863054 39 H 8.644108 7.270379 6.963219 7.082449 7.203567 40 H 6.853590 5.127611 4.644074 4.613834 4.771904 41 H 3.884450 3.816378 2.738217 3.875900 3.821549 42 H 5.345785 6.096884 5.430437 6.173879 6.111709 43 H 4.883274 5.043548 4.687996 5.084984 5.401485 44 H 2.742176 1.091383 2.188267 2.814224 4.237460 45 H 3.313247 1.091540 2.178847 2.763497 4.186621 46 H 5.991912 4.195688 2.767956 2.164035 1.091870 47 H 6.786325 4.711889 3.502371 2.170382 1.092123 48 H 5.787550 4.240167 2.810763 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609430 5.703028 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025211 2.502091 3.721552 1.400788 22 C 5.972971 4.402926 3.774322 2.455156 2.420962 23 C 6.315767 5.196212 4.264613 1.438429 2.790349 24 C 5.539450 4.938567 3.764852 2.455698 2.420779 25 C 4.155193 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236677 5.761376 10.327946 6.781755 27 C 4.888407 7.255701 6.591164 10.609841 7.425906 28 C 6.138535 8.540377 7.941087 11.958270 8.807422 29 C 6.574914 8.973686 8.563276 12.979143 9.578883 30 C 5.853505 8.176270 7.947072 12.757378 9.094509 31 C 4.505099 6.810727 6.585070 11.495770 7.753095 32 H 6.788911 8.019733 7.120550 8.983571 7.223208 33 H 5.690456 7.598434 7.197695 11.301101 8.072337 34 H 2.504678 4.260976 3.244872 7.134571 3.842410 35 H 2.120529 4.257471 4.328010 9.804908 5.703339 36 H 3.489344 1.079789 2.209215 6.600766 2.935604 37 H 4.817789 2.736322 2.724473 4.588994 2.160332 38 H 6.862292 5.069996 4.650051 2.672326 3.405782 39 H 6.185078 5.878842 4.636388 2.673430 3.405574 40 H 3.774799 4.025589 2.684692 4.598870 2.150006 41 H 4.927424 7.185816 6.345009 9.879732 6.994634 42 H 7.640292 10.040516 9.641592 14.004929 10.652595 43 H 6.486260 8.714648 8.629120 13.629456 9.850489 44 H 3.346440 5.072526 4.942853 9.818306 6.063588 45 H 2.568043 3.920081 3.501872 8.053105 4.426079 46 H 2.756481 4.792969 4.176447 8.557115 5.071367 47 H 2.695912 4.495586 4.397014 9.427553 5.582265 48 H 3.437557 5.712131 5.400458 10.232152 6.522785 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790594 2.428018 1.398834 0.000000 25 C 2.416582 2.791423 2.407781 1.387011 0.000000 26 C 8.040640 9.090377 9.055542 7.963857 6.748013 27 C 8.745394 9.665192 9.434401 8.229456 7.135688 28 C 10.127234 11.051311 10.803434 9.580467 8.506780 29 C 10.857424 11.880528 11.761694 10.597301 9.443607 30 C 10.304822 11.424997 11.467226 10.398950 9.160070 31 C 8.941151 10.082211 10.179503 9.159764 7.891896 32 H 8.018120 8.471301 8.183342 7.399831 6.885581 33 H 9.083762 10.056211 10.119645 9.224261 8.159565 34 H 5.164893 6.049793 5.881166 4.765459 3.585605 35 H 6.797236 8.069108 8.395338 7.546512 6.170297 36 H 2.925420 4.245399 5.260434 5.277683 4.281517 37 H 1.084764 2.136121 3.387187 3.875130 3.403063 38 H 2.149868 1.084044 2.155844 3.408236 3.875417 39 H 3.874703 3.408421 2.154937 1.084139 2.150737 40 H 3.396815 3.875195 3.392714 2.145909 1.083809 41 H 8.335557 9.140741 8.776174 7.516145 6.523532 42 H 11.936918 12.950532 12.805823 11.622198 10.488556 43 H 11.010292 12.182493 12.310692 11.291808 10.020988 44 H 7.008341 8.169295 8.490707 7.734587 6.499982 45 H 5.359770 6.452261 6.740535 6.028918 4.845895 46 H 6.428521 7.414019 7.283333 6.127312 4.895834 47 H 6.782561 7.935622 8.076598 7.109973 5.797847 48 H 7.827470 8.928361 8.918359 7.807316 6.525297 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544926 5.476053 6.264530 7.038975 7.092976 33 H 3.034772 3.512253 3.880206 3.869195 3.431264 34 H 3.200381 3.616125 5.002240 5.883804 5.639677 35 H 2.741191 4.020846 4.968500 5.019571 4.063753 36 H 7.287570 8.329527 9.607627 10.007323 9.163335 37 H 8.326097 9.169397 10.532879 11.146665 10.470422 38 H 10.063555 10.683261 12.069430 12.867067 12.364924 39 H 8.202717 8.286526 9.589991 10.701489 10.643149 40 H 5.939817 6.211927 7.563713 8.552727 8.362286 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471116 5.687873 6.111808 5.415213 46 H 3.349249 3.698027 4.806167 5.522571 5.295058 47 H 4.008993 4.733386 5.660674 5.994466 5.439582 48 H 2.668674 3.179048 3.942084 4.286196 3.917004 31 32 33 34 35 31 C 0.000000 32 H 6.393498 0.000000 33 H 2.978144 4.163943 0.000000 34 H 4.435484 4.928662 4.897656 0.000000 35 H 2.794233 7.125440 4.732064 3.525410 0.000000 36 H 7.802114 8.839779 8.525017 5.300998 5.200430 37 H 9.088646 8.481658 9.249763 5.693061 6.803288 38 H 11.008790 9.237516 10.896765 7.073179 8.938347 39 H 9.476085 7.437726 9.508810 5.044950 8.090183 40 H 7.150054 6.496218 7.571711 2.796157 5.628842 41 H 3.371672 5.128932 4.093365 3.183354 4.515384 42 H 3.388311 7.799595 4.631010 6.936516 6.026702 43 H 2.134222 7.888168 3.953948 6.557565 4.531529 44 H 2.794354 5.163902 2.704174 3.625326 2.586075 45 H 4.097226 4.597393 3.802843 2.518776 3.093421 46 H 4.291466 7.307744 6.166810 2.638687 3.062679 47 H 4.444623 8.538650 6.761842 3.911796 2.516202 48 H 3.115901 7.775880 5.644750 3.736512 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307189 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291958 4.959200 4.300409 0.000000 40 H 4.750643 4.297057 4.959206 2.480373 0.000000 41 H 8.262565 8.872389 10.181824 7.468423 5.552282 42 H 11.069556 12.229776 13.941313 11.687622 9.578427 43 H 9.649580 11.089921 13.089021 11.590469 9.267735 44 H 5.959274 7.005677 8.971336 8.264065 6.072817 45 H 4.826590 5.466957 7.273235 6.602252 4.538113 46 H 5.805954 6.864290 8.441814 6.355321 4.009960 47 H 5.389076 6.971813 8.869934 7.526331 5.130797 48 H 6.710920 8.106938 9.920504 8.073255 5.681855 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476711 5.957377 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486301 6.131787 4.755636 4.373537 47 H 4.898592 6.915771 6.024327 4.920832 4.846716 48 H 3.518234 5.189466 4.628738 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776726 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363030 0.0722629 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9452992760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000003 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2944 2735. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000078 -0.000003687 -0.000001759 2 9 -0.000001037 -0.000001495 -0.000000399 3 9 0.000001608 0.000003756 0.000001240 4 8 0.000000625 0.000001016 0.000000324 5 7 -0.000002459 0.000001019 0.000001268 6 7 -0.000002503 0.000001586 0.000001585 7 7 -0.000003343 0.000002689 0.000002344 8 7 0.000000625 -0.000001019 -0.000000670 9 7 0.000001133 0.000001334 0.000000202 10 6 -0.000003376 0.000002857 0.000002313 11 6 -0.000003068 0.000001522 0.000001902 12 6 -0.000001716 -0.000000525 0.000000316 13 6 -0.000000249 0.000000269 0.000000058 14 6 0.000000846 -0.000001329 -0.000000898 15 6 0.000002438 -0.000001003 -0.000001183 16 6 0.000000650 -0.000001974 -0.000001039 17 6 0.000000112 -0.000003380 -0.000001658 18 6 0.000000446 -0.000001995 -0.000001060 19 6 0.000001091 0.000000677 -0.000000005 20 6 0.000000611 -0.000001264 -0.000000798 21 6 0.000000000 -0.000002018 -0.000001071 22 6 0.000000271 -0.000001363 -0.000000729 23 6 0.000000838 0.000000087 -0.000000250 24 6 0.000001441 0.000000773 0.000000039 25 6 0.000001215 0.000000180 -0.000000294 26 6 0.000000143 0.000000480 0.000000233 27 6 0.000000909 0.000001914 0.000000597 28 6 0.000000777 0.000002506 0.000000981 29 6 0.000000483 0.000001631 0.000000612 30 6 -0.000000213 0.000000282 0.000000208 31 6 -0.000000531 -0.000000152 0.000000058 32 1 -0.000003479 0.000003593 0.000002773 33 1 -0.000003046 0.000001168 0.000001467 34 1 0.000000614 0.000000732 0.000000152 35 1 0.000000209 -0.000002060 -0.000001053 36 1 -0.000000161 -0.000004188 -0.000001966 37 1 -0.000000665 -0.000003005 -0.000001201 38 1 -0.000000323 -0.000001852 -0.000000777 39 1 0.000002051 0.000001831 0.000000226 40 1 0.000001778 0.000000642 -0.000000270 41 1 0.000001243 0.000002614 0.000000842 42 1 0.000000506 0.000002087 0.000000854 43 1 -0.000000708 -0.000000385 0.000000053 44 1 -0.000002280 -0.000001063 0.000000171 45 1 -0.000001797 -0.000000744 0.000000259 46 1 0.000002876 -0.000000159 -0.000001020 47 1 0.000002891 -0.000001956 -0.000001851 48 1 0.000002602 -0.000000631 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004188 RMS 0.000001583 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 0.000000058 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.86D-11 DEPred=-2.72D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-7.78845679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27883 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65390 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 -0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A19 1.91840 -0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 -0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91094 0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 -0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13498 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16035 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 -0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14072 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 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D85 0.00698 0.00000 0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 0.00000 0.00000 0.00000 -3.11559 D88 0.01649 0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D90 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D91 0.00729 -0.00000 0.00000 -0.00000 -0.00000 0.00729 D92 -3.13061 0.00000 0.00000 -0.00000 -0.00000 -3.13061 D93 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 0.00000 0.00000 0.00000 0.00000 0.00195 D95 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D96 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02514 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 -0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.718948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962868 7.941690 6.658601 2 9 0 -2.021700 10.798219 2.891779 3 9 0 2.340157 9.548755 -0.065741 4 8 0 1.107779 8.410812 4.429559 5 7 0 1.137122 11.162256 5.060785 6 7 0 2.176242 10.890423 5.875298 7 7 0 2.718760 12.534274 4.423064 8 7 0 -0.480996 7.355512 6.489421 9 7 0 3.709328 4.232319 12.048010 10 6 0 3.097575 11.737416 5.457424 11 6 0 1.479990 12.138109 4.199628 12 6 0 -0.086319 10.389868 5.134534 13 6 0 -0.045582 9.171310 4.177167 14 6 0 -1.328654 8.303234 4.362004 15 6 0 -1.298321 7.074210 3.443600 16 6 0 -1.460454 7.856831 5.794846 17 6 0 -2.194788 7.253676 8.031968 18 6 0 -0.875200 7.013578 7.768238 19 6 0 2.936693 4.705262 11.327127 20 6 0 0.108124 6.427774 8.697544 21 6 0 -0.141868 6.379963 10.075014 22 6 0 0.780138 5.813303 10.940730 23 6 0 1.975531 5.291970 10.432132 24 6 0 2.241576 5.342716 9.059769 25 6 0 1.310159 5.908448 8.201741 26 6 0 0.055293 9.666599 2.739411 27 6 0 1.169647 9.361769 1.958930 28 6 0 1.256984 9.855261 0.666160 29 6 0 0.273913 10.652381 0.102186 30 6 0 -0.842611 10.962896 0.872024 31 6 0 -0.929584 10.468177 2.162356 32 1 0 4.074023 11.786694 5.917635 33 1 0 0.802444 12.521182 3.448686 34 1 0 0.991276 7.991010 5.300421 35 1 0 -2.195761 8.921221 4.114655 36 1 0 -2.751481 7.047866 8.934010 37 1 0 -1.055128 6.803913 10.478666 38 1 0 0.585972 5.779326 12.006702 39 1 0 3.170539 4.938144 8.674146 40 1 0 1.505555 5.945733 7.136343 41 1 0 1.963373 8.748349 2.365253 42 1 0 0.385677 11.017526 -0.911560 43 1 0 -1.644746 11.582280 0.488371 44 1 0 -0.932473 11.037364 4.898124 45 1 0 -0.174726 10.048379 6.167505 46 1 0 -0.407990 6.477758 3.652731 47 1 0 -2.184019 6.456662 3.607628 48 1 0 -1.277962 7.380587 2.395333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820218 0.000000 3 F 8.713295 5.416076 0.000000 4 O 4.664640 4.225886 4.798061 0.000000 5 N 5.452979 3.849061 5.507445 2.823075 0.000000 6 N 5.976541 5.150981 6.092856 3.062718 1.347996 7 N 7.640049 5.275479 5.404261 4.426990 2.188767 8 N 2.555761 5.212392 7.465881 2.807294 4.376141 9 N 9.344697 12.640898 13.299703 9.070208 10.171607 10 C 7.251161 5.802724 5.989097 4.010249 2.081228 11 C 6.587523 3.970844 5.063400 3.752886 1.345897 12 C 4.073191 2.990385 5.799838 2.416510 1.448734 13 C 4.022441 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977722 5.883573 2.439742 3.839578 15 C 3.722830 3.833540 5.628266 2.923686 5.025813 16 C 1.735085 4.170679 7.187054 2.960866 4.267562 17 C 1.717396 6.246223 9.560649 5.022277 5.933511 18 C 2.539891 6.278363 8.839507 4.126894 5.347081 19 C 8.189898 11.526704 12.394060 8.040677 9.175962 20 C 3.985000 7.572573 9.566487 4.811180 6.058067 21 C 4.697757 8.640234 10.910391 6.128388 7.046179 22 C 6.072624 9.873465 11.727305 7.017817 7.956914 23 C 6.756355 10.156454 11.333954 6.819901 8.000909 24 C 6.293370 9.272655 10.048653 5.669000 7.146939 25 C 4.977361 7.950273 9.091974 4.531241 6.123564 26 C 5.238765 2.370164 3.619858 2.354003 2.965826 27 C 6.417258 3.621917 2.346136 2.648047 3.586686 28 C 7.574843 4.073366 1.342717 4.033840 4.586429 29 C 7.798151 3.615651 2.348522 4.944301 5.058933 30 C 6.863501 2.344520 3.606829 4.793037 4.637328 31 C 5.543789 1.354142 4.062138 3.677473 3.626833 32 H 8.053007 6.876826 6.619324 4.733873 3.122419 33 H 6.741875 3.354778 4.852946 4.236801 2.134843 34 H 4.181189 4.770745 5.748195 0.973760 3.183630 35 H 2.831889 2.246964 6.200328 3.357537 4.126198 36 H 2.453792 7.148866 10.638362 6.086180 6.859396 37 H 4.418926 8.628418 11.412565 6.622084 7.290716 38 H 6.772907 10.727118 12.768306 8.038041 8.804854 39 H 7.120562 9.733221 9.916295 5.859260 7.478685 40 H 4.917203 7.348774 8.096193 3.682597 5.626348 41 H 6.584177 4.512206 2.586957 2.259941 3.711541 42 H 8.830677 4.506544 2.587024 5.986980 6.021173 43 H 7.284440 2.556015 4.507961 5.759128 5.368629 44 H 4.099388 2.295437 6.129113 3.358713 2.079731 45 H 3.528888 3.834574 6.740001 2.710516 2.046093 46 H 4.207820 4.674344 5.550710 2.576376 5.129767 47 H 3.481430 4.403171 6.597185 3.915381 5.940056 48 H 4.618354 3.532678 4.883506 3.300182 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464712 6.428674 0.000000 9 N 9.207773 11.315630 7.629617 0.000000 10 C 1.319421 1.359553 5.750850 10.006825 0.000000 11 C 2.202126 1.319630 5.653481 11.360835 2.087867 12 C 2.432790 3.601824 3.346461 10.005923 3.472366 13 C 3.282606 4.360227 2.972075 10.022134 4.254809 14 C 4.611714 5.855510 2.478428 10.051283 5.708333 15 C 5.705192 6.848985 3.166098 10.353201 6.717506 16 C 4.736530 6.420755 1.301190 8.886270 5.995701 17 C 6.081370 8.065473 2.308009 7.753436 7.398737 18 C 5.284359 7.388155 1.381191 6.860739 6.590710 19 C 8.279912 10.440642 6.489054 1.157718 9.161359 20 C 5.670751 7.897844 2.466489 5.386494 6.901268 21 C 6.584490 8.831947 3.731378 4.830817 7.779360 22 C 7.306494 9.560840 4.876783 3.507953 8.398349 23 C 7.221336 9.439928 5.083079 2.596146 8.218909 24 C 6.397044 8.570020 4.250933 3.509539 7.389304 25 C 5.566193 7.756553 2.869542 4.833136 6.686030 26 C 3.978688 4.260553 4.437489 11.381274 4.575081 27 C 4.322956 4.305403 5.222551 11.599603 4.647588 28 C 5.389964 4.840272 6.571125 12.929733 5.466855 29 C 6.083119 5.309311 7.227448 13.990067 6.150524 30 C 5.843927 5.269012 6.685741 13.817507 6.095150 31 C 4.859052 4.763400 5.349150 12.575038 5.355974 32 H 2.099207 2.151594 6.380479 9.735661 1.080589 33 H 3.230348 2.149850 6.130044 12.292421 3.149119 34 H 3.184528 4.939150 1.996287 8.188133 4.300780 35 H 5.108036 6.107519 3.321352 10.945045 6.144379 36 H 6.957256 8.965090 3.350487 7.704956 8.263776 37 H 6.952144 9.151480 4.067919 5.637019 8.172960 38 H 8.139188 10.377363 5.836366 3.485726 9.203262 39 H 6.652203 8.716478 4.893914 3.488759 7.522149 40 H 5.146845 7.227906 2.520390 5.649503 6.236737 41 H 4.117549 4.374749 4.992364 10.825834 4.447749 42 H 7.020236 6.016811 8.302770 15.001205 6.959641 43 H 6.640602 5.952167 7.431856 14.707592 6.870602 44 H 3.261988 3.974660 4.036346 10.907604 4.128459 45 H 2.514254 4.194641 2.729279 9.137438 3.750336 46 H 5.575811 6.859400 2.970285 9.616393 6.573425 47 H 6.619097 7.851086 3.465971 10.531823 7.694372 48 H 6.029977 6.829786 4.171012 11.311889 6.892292 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433257 2.956440 2.519247 1.506547 2.483372 17 C 7.214466 4.761981 4.812058 3.914128 4.678566 18 C 6.674034 4.354086 4.270816 3.670322 4.345711 19 C 10.400502 8.933172 8.942119 8.924770 9.257282 20 C 7.397377 5.332076 5.290031 4.937468 5.477216 21 C 8.384918 6.363236 6.525757 6.143771 6.767202 22 C 9.270136 7.443628 7.596302 7.343459 7.881423 23 C 9.271423 7.635727 7.632743 7.538687 7.920484 24 C 8.389181 6.804433 6.612793 6.601530 6.860779 25 C 7.406377 5.607230 5.355511 5.238503 5.550052 26 C 3.204740 2.505950 1.524018 2.531182 3.008095 27 C 3.581215 3.566356 2.536460 3.624468 3.678048 28 C 4.212662 4.696449 3.806788 4.770071 4.688070 29 C 4.522282 5.052049 4.347541 5.121793 5.142011 30 C 4.224754 4.366845 3.843046 4.414748 4.684288 31 C 3.570042 3.090481 2.553974 3.112023 3.646445 32 H 3.131142 4.457894 5.180793 6.613880 7.562436 33 H 1.081539 2.859106 3.531498 4.813192 5.838043 34 H 4.318451 2.635004 1.931291 2.521941 3.087161 35 H 4.885359 2.765289 2.165576 1.093144 2.160361 36 H 8.138200 5.719098 5.870132 4.950113 5.679521 37 H 8.620139 6.508257 6.806808 6.303676 7.044456 38 H 10.108600 8.302756 8.556053 8.275102 8.863069 39 H 8.644002 7.270301 6.963186 7.082453 7.203617 40 H 6.853501 5.127537 4.644039 4.613838 4.771953 41 H 3.884465 3.816378 2.738217 3.875898 3.821547 42 H 5.345790 6.096883 5.430436 6.173880 6.111711 43 H 4.883272 5.043547 4.687996 5.084986 5.401488 44 H 2.742173 1.091383 2.188267 2.814224 4.237461 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991923 4.195690 2.767958 2.164035 1.091870 47 H 6.786330 4.711889 3.502371 2.170383 1.092123 48 H 5.787555 4.240166 2.810761 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025209 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420963 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539451 4.938569 3.764853 2.455697 2.420779 25 C 4.155194 3.758073 2.486972 3.723078 1.400146 26 C 3.861144 6.236684 5.761376 10.327934 6.781750 27 C 4.888407 7.255706 6.591166 10.609837 7.425906 28 C 6.138535 8.540381 7.941089 11.958266 8.807422 29 C 6.574915 8.973691 8.563277 12.979134 9.578881 30 C 5.853507 8.176277 7.947072 12.757363 9.094504 31 C 4.505101 6.810735 6.585069 11.495752 7.753088 32 H 6.788914 8.019766 7.120547 8.983474 7.223176 33 H 5.690461 7.598454 7.197690 11.301039 8.072312 34 H 2.504684 4.260987 3.244877 7.134562 3.842409 35 H 2.120529 4.257470 4.328009 9.804905 5.703336 36 H 3.489344 1.079789 2.209215 6.600767 2.935604 37 H 4.817790 2.736319 2.724473 4.588994 2.160331 38 H 6.862292 5.069994 4.650051 2.672326 3.405782 39 H 6.185079 5.878844 4.636388 2.673430 3.405573 40 H 3.774801 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879732 6.994636 42 H 7.640293 10.040521 9.641593 14.004921 10.652593 43 H 6.486263 8.714655 8.629120 13.629438 9.850482 44 H 3.346441 5.072545 4.942843 9.818250 6.063559 45 H 2.568045 3.920107 3.501861 8.053044 4.426046 46 H 2.756479 4.792954 4.176456 8.557161 5.071391 47 H 2.695912 4.495569 4.397027 9.427607 5.582294 48 H 3.437557 5.712121 5.400465 10.232186 6.522802 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790593 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040643 9.090376 9.055532 7.963839 6.747996 27 C 8.745403 9.665198 9.434398 8.229443 7.135675 28 C 10.127242 11.051316 10.803432 9.580457 8.506770 29 C 10.857428 11.880529 11.761687 10.597289 9.443595 30 C 10.304822 11.424993 11.467214 10.398933 9.160055 31 C 8.941150 10.082205 10.179489 9.159744 7.891879 32 H 8.018123 8.471279 8.183263 7.399711 6.885482 33 H 9.083751 10.056185 10.119593 9.224193 8.159507 34 H 5.164904 6.049799 5.881159 4.765439 3.585583 35 H 6.797232 8.069104 8.395335 7.546510 6.170296 36 H 2.925417 4.245398 5.260435 5.277686 4.281520 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145909 1.083809 41 H 8.335570 9.140752 8.776175 7.516135 6.523521 42 H 11.936922 12.950533 12.805818 11.622187 10.488546 43 H 11.010289 12.182485 12.310677 11.291789 10.020973 44 H 7.008326 8.169267 8.490658 7.734525 6.499928 45 H 5.359756 6.452233 6.740480 6.028844 4.845825 46 H 6.428538 7.414046 7.283374 6.127363 4.895880 47 H 6.782577 7.935649 8.076647 7.110036 5.797905 48 H 7.827481 8.928380 8.918390 7.807354 6.525331 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544917 5.476040 6.264514 7.038959 7.092964 33 H 3.034790 3.512278 3.880231 3.869215 3.431275 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741191 4.020845 4.968500 5.019572 4.063755 36 H 7.287579 8.329533 9.607632 10.007329 9.163343 37 H 8.326108 9.169414 10.532894 11.146676 10.470428 38 H 10.063558 10.683272 12.069441 12.867072 12.364922 39 H 8.202691 8.286505 9.589973 10.701469 10.643126 40 H 5.939791 6.211903 7.563694 8.552709 8.362266 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349253 3.698029 4.806170 5.522575 5.295063 47 H 4.008992 4.733384 5.660672 5.994465 5.439582 48 H 2.668672 3.179044 3.942081 4.286196 3.917006 31 32 33 34 35 31 C 0.000000 32 H 6.393489 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928641 4.897657 0.000000 35 H 2.794234 7.125438 4.732068 3.525413 0.000000 36 H 7.802123 8.839826 8.525043 5.301011 5.200429 37 H 9.088652 8.481704 9.249776 5.693083 6.803284 38 H 11.008787 9.237517 10.896749 7.073190 8.938342 39 H 9.476059 7.437559 9.508721 5.044918 8.090182 40 H 7.150031 6.496084 7.571639 2.796113 5.628842 41 H 3.371672 5.128919 4.093392 3.183355 4.515383 42 H 3.388311 7.799578 4.631028 6.936516 6.026703 43 H 2.134222 7.888156 3.953952 6.557564 4.531532 44 H 2.794354 5.163903 2.704168 3.625317 2.586075 45 H 4.097226 4.597395 3.802841 2.518761 3.093423 46 H 4.291471 7.307738 6.166827 2.638704 3.062679 47 H 4.444623 8.538646 6.761852 3.911812 2.516201 48 H 3.115904 7.775869 5.644764 3.736522 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307182 0.000000 38 H 4.710544 2.465336 0.000000 39 H 6.291961 4.959199 4.300408 0.000000 40 H 4.750648 4.297056 4.959206 2.480372 0.000000 41 H 8.262570 8.872410 10.181841 7.468403 5.552257 42 H 11.069562 12.229787 13.941318 11.687605 9.578411 43 H 9.649589 11.089924 13.089015 11.590445 9.267717 44 H 5.959300 7.005683 8.971316 8.263990 6.072751 45 H 4.826623 5.466971 7.273218 6.602162 4.538027 46 H 5.805934 6.864295 8.441836 6.355383 4.010019 47 H 5.389052 6.971811 8.869954 7.526407 5.130871 48 H 6.710905 8.106940 9.920519 8.073301 5.681896 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526549 6.486305 6.131792 4.755638 4.373537 47 H 4.898590 6.915770 6.024329 4.920832 4.846717 48 H 3.518228 5.189466 4.628742 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363027 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460029332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000035 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1278 225. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000041 -0.000003656 -0.000001707 2 9 -0.000001101 -0.000001560 -0.000000346 3 9 0.000001539 0.000003786 0.000001303 4 8 0.000000565 0.000001132 0.000000368 5 7 -0.000002415 0.000000877 0.000001238 6 7 -0.000002622 0.000001789 0.000001660 7 7 -0.000003684 0.000002820 0.000002464 8 7 0.000000691 -0.000001184 -0.000000746 9 7 0.000001198 0.000001247 0.000000220 10 6 -0.000003131 0.000002598 0.000002304 11 6 -0.000002977 0.000001542 0.000001516 12 6 -0.000001710 -0.000000157 0.000000481 13 6 0.000000176 -0.000000118 0.000000029 14 6 0.000000698 -0.000001290 -0.000000848 15 6 0.000002378 -0.000000995 -0.000001276 16 6 0.000000447 -0.000001936 -0.000001060 17 6 0.000000044 -0.000003391 -0.000001537 18 6 0.000000422 -0.000001880 -0.000001139 19 6 0.000001099 0.000000712 0.000000073 20 6 0.000000537 -0.000001250 -0.000000777 21 6 -0.000000038 -0.000001931 -0.000000807 22 6 -0.000000050 -0.000001220 -0.000000599 23 6 0.000000899 0.000000040 -0.000000259 24 6 0.000001484 0.000000774 -0.000000323 25 6 0.000001394 0.000000051 -0.000000417 26 6 0.000000161 0.000000685 0.000000217 27 6 0.000000737 0.000001971 0.000000702 28 6 0.000001028 0.000002427 0.000000755 29 6 0.000000361 0.000001667 0.000000690 30 6 -0.000000299 0.000000294 0.000000224 31 6 -0.000000260 -0.000000260 -0.000000023 32 1 -0.000003483 0.000003596 0.000002824 33 1 -0.000003043 0.000001081 0.000001520 34 1 0.000000616 0.000000705 0.000000113 35 1 0.000000234 -0.000002106 -0.000001079 36 1 -0.000000182 -0.000004219 -0.000001909 37 1 -0.000000642 -0.000002991 -0.000001196 38 1 -0.000000353 -0.000001836 -0.000000741 39 1 0.000002103 0.000001784 0.000000172 40 1 0.000001800 0.000000616 -0.000000257 41 1 0.000001217 0.000002629 0.000000840 42 1 0.000000518 0.000002089 0.000000807 43 1 -0.000000724 -0.000000385 0.000000039 44 1 -0.000002215 -0.000001118 0.000000231 45 1 -0.000001909 -0.000000725 0.000000229 46 1 0.000002906 -0.000000155 -0.000000995 47 1 0.000002967 -0.000001913 -0.000001845 48 1 0.000002581 -0.000000637 -0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004219 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000039 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -1.64D-11 DEPred=-2.72D-11 R= 6.02D-01 Trust test= 6.02D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.72889010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 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 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.727706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962861 7.941706 6.658607 2 9 0 -2.021703 10.798210 2.891773 3 9 0 2.340165 9.548758 -0.065737 4 8 0 1.107783 8.410822 4.429565 5 7 0 1.137114 11.162267 5.060784 6 7 0 2.176231 10.890443 5.875302 7 7 0 2.718748 12.534289 4.423062 8 7 0 -0.480994 7.355509 6.489421 9 7 0 3.709320 4.232290 12.048003 10 6 0 3.097563 11.737438 5.457428 11 6 0 1.479980 12.138116 4.199622 12 6 0 -0.086324 10.389874 5.134533 13 6 0 -0.045581 9.171314 4.177169 14 6 0 -1.328649 8.303233 4.362005 15 6 0 -1.298310 7.074208 3.443604 16 6 0 -1.460451 7.856833 5.794848 17 6 0 -2.194782 7.253690 8.031974 18 6 0 -0.875196 7.013581 7.768241 19 6 0 2.936687 4.705240 11.327122 20 6 0 0.108126 6.427772 8.697545 21 6 0 -0.141857 6.379979 10.075018 22 6 0 0.780147 5.813313 10.940731 23 6 0 1.975527 5.291955 10.432129 24 6 0 2.241562 5.342683 9.059763 25 6 0 1.310148 5.908422 8.201737 26 6 0 0.055296 9.666600 2.739411 27 6 0 1.169652 9.361773 1.958933 28 6 0 1.256989 9.855261 0.666162 29 6 0 0.273915 10.652376 0.102185 30 6 0 -0.842612 10.962887 0.872020 31 6 0 -0.929584 10.468171 2.162353 32 1 0 4.074008 11.786724 5.917642 33 1 0 0.802435 12.521182 3.448675 34 1 0 0.991278 7.991016 5.300425 35 1 0 -2.195758 8.921216 4.114652 36 1 0 -2.751474 7.047885 8.934018 37 1 0 -1.055106 6.803949 10.478672 38 1 0 0.585989 5.779350 12.006705 39 1 0 3.170516 4.938092 8.674136 40 1 0 1.505536 5.945693 7.136337 41 1 0 1.963380 8.748357 2.365259 42 1 0 0.385679 11.017518 -0.911563 43 1 0 -1.644749 11.582266 0.488364 44 1 0 -0.932480 11.037366 4.898119 45 1 0 -0.174732 10.048387 6.167504 46 1 0 -0.407976 6.477760 3.652737 47 1 0 -2.184005 6.456654 3.607632 48 1 0 -1.277952 7.380582 2.395336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820211 0.000000 3 F 8.713294 5.416076 0.000000 4 O 4.664638 4.225886 4.798062 0.000000 5 N 5.452967 3.849061 5.507446 2.823074 0.000000 6 N 5.976528 5.150981 6.092860 3.062721 1.347996 7 N 7.640036 5.275479 5.404261 4.426989 2.188767 8 N 2.555762 5.212394 7.465881 2.807295 4.376149 9 N 9.344697 12.640905 13.299703 9.070210 10.171629 10 C 7.251148 5.802725 5.989100 4.010250 2.081228 11 C 6.587511 3.970844 5.063396 3.752883 1.345897 12 C 4.073180 2.990385 5.799839 2.416510 1.448734 13 C 4.022437 2.864279 4.882263 1.404386 2.478596 14 C 2.841783 2.977721 5.883573 2.439743 3.839578 15 C 3.722839 3.833538 5.628265 2.923686 5.025812 16 C 1.735085 4.170677 7.187054 2.960866 4.267562 17 C 1.717396 6.246219 9.560649 5.022275 5.933504 18 C 2.539891 6.278362 8.839506 4.126893 5.347084 19 C 8.189897 11.526710 12.394061 8.040679 9.175982 20 C 3.985000 7.572575 9.566486 4.811180 6.058076 21 C 4.697757 8.640231 10.910385 6.128381 7.046175 22 C 6.072624 9.873464 11.727299 7.017812 7.956916 23 C 6.756355 10.156459 11.333954 6.819903 8.000927 24 C 6.293369 9.272664 10.048658 5.669009 7.146971 25 C 4.977359 7.950282 9.091980 4.531251 6.123595 26 C 5.238761 2.370164 3.619858 2.354003 2.965826 27 C 6.417256 3.621917 2.346136 2.648048 3.586686 28 C 7.574841 4.073366 1.342717 4.033841 4.586430 29 C 7.798149 3.615651 2.348522 4.944302 5.058934 30 C 6.863496 2.344520 3.606829 4.793038 4.637328 31 C 5.543784 1.354142 4.062138 3.677473 3.626833 32 H 8.052995 6.876826 6.619330 4.733876 3.122419 33 H 6.741863 3.354777 4.852938 4.236796 2.134843 34 H 4.181185 4.770745 5.748196 0.973760 3.183635 35 H 2.831888 2.246962 6.200327 3.357538 4.126198 36 H 2.453792 7.148862 10.638361 6.086177 6.859387 37 H 4.418927 8.628411 11.412554 6.622071 7.290698 38 H 6.772908 10.727116 12.768298 8.038033 8.804848 39 H 7.120560 9.733235 9.916305 5.859275 7.478730 40 H 4.917201 7.348786 8.096206 3.682618 5.626393 41 H 6.584176 4.512205 2.586957 2.259942 3.711541 42 H 8.830674 4.506544 2.587024 5.986981 6.021174 43 H 7.284435 2.556015 4.507962 5.759128 5.368630 44 H 4.099374 2.295436 6.129113 3.358713 2.079731 45 H 3.528874 3.834573 6.740002 2.710517 2.046093 46 H 4.207829 4.674341 5.550707 2.576376 5.129766 47 H 3.481442 4.403170 6.597185 3.915381 5.940056 48 H 4.618361 3.532676 4.883507 3.300184 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464722 6.428681 0.000000 9 N 9.207800 11.315659 7.629617 0.000000 10 C 1.319421 1.359553 5.750859 10.006856 0.000000 11 C 2.202126 1.319630 5.653488 11.360859 2.087868 12 C 2.432790 3.601824 3.346469 10.005939 3.472366 13 C 3.282608 4.360227 2.972077 10.022138 4.254810 14 C 4.611715 5.855509 2.478427 10.051282 5.708334 15 C 5.705195 6.848984 3.166092 10.353190 6.717507 16 C 4.736530 6.420755 1.301190 8.886270 5.995702 17 C 6.081362 8.065466 2.308009 7.753435 7.398730 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279938 10.440668 6.489054 1.157718 9.161387 20 C 5.670762 7.897854 2.466489 5.386493 6.901279 21 C 6.584484 8.831942 3.731377 4.830817 7.779354 22 C 7.306495 9.560842 4.876782 3.507953 8.398351 23 C 7.221358 9.439950 5.083079 2.596146 8.218933 24 C 6.397085 8.570058 4.250933 3.509539 7.389347 25 C 5.566231 7.756587 2.869543 4.833136 6.686069 26 C 3.978690 4.260551 4.437491 11.381278 4.575082 27 C 4.322960 4.305402 5.222551 11.599605 4.647590 28 C 5.389968 4.840271 6.571126 12.929734 5.466857 29 C 6.083122 5.309311 7.227448 13.990070 6.150526 30 C 5.843929 5.269012 6.685742 13.817511 6.095152 31 C 4.859053 4.763399 5.349151 12.575044 5.355975 32 H 2.099207 2.151594 6.380489 9.735696 1.080589 33 H 3.230347 2.149850 6.130049 12.292442 3.149119 34 H 3.184537 4.939155 1.996288 8.188136 4.300787 35 H 5.108036 6.107518 3.321353 10.945046 6.144380 36 H 6.957246 8.965081 3.350487 7.704955 8.263765 37 H 6.952121 9.151458 4.067917 5.637019 8.172935 38 H 8.139180 10.377356 5.836365 3.485727 9.203253 39 H 6.652260 8.716533 4.893916 3.488759 7.522211 40 H 5.146901 7.227955 2.520393 5.649502 6.236794 41 H 4.117554 4.374748 4.992364 10.825835 4.447751 42 H 7.020239 6.016811 8.302770 15.001208 6.959643 43 H 6.640603 5.952167 7.431856 14.707598 6.870603 44 H 3.261987 3.974660 4.036353 10.907621 4.128459 45 H 2.514253 4.194641 2.729289 9.137456 3.750336 46 H 5.575813 6.859398 2.970278 9.616379 6.573425 47 H 6.619099 7.851086 3.465962 10.531805 7.694373 48 H 6.029981 6.829786 4.171008 11.311879 6.892295 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336129 1.550192 0.000000 14 C 4.756165 2.548380 1.560127 0.000000 15 C 5.825258 3.914306 2.550549 1.534563 0.000000 16 C 5.433256 2.956440 2.519246 1.506546 2.483373 17 C 7.214459 4.761975 4.812055 3.914128 4.678570 18 C 6.674036 4.354089 4.270816 3.670322 4.345709 19 C 10.400524 8.933187 8.942123 8.924769 9.257271 20 C 7.397386 5.332084 5.290033 4.937467 5.477211 21 C 8.384914 6.363233 6.525752 6.143769 6.767199 22 C 9.270138 7.443630 7.596300 7.343457 7.881419 23 C 9.271441 7.635740 7.632747 7.538685 7.920474 24 C 8.389213 6.804456 6.612803 6.601530 6.860766 25 C 7.406407 5.607253 5.355522 5.238503 5.550040 26 C 3.204736 2.505950 1.524018 2.531182 3.008095 27 C 3.581211 3.566356 2.536460 3.624468 3.678048 28 C 4.212659 4.696449 3.806789 4.770071 4.688070 29 C 4.522280 5.052050 4.347541 5.121792 5.142009 30 C 4.224753 4.366845 3.843046 4.414747 4.684286 31 C 3.570040 3.090481 2.553974 3.112022 3.646444 32 H 3.131142 4.457894 5.180794 6.613882 7.562439 33 H 1.081539 2.859105 3.531494 4.813189 5.838038 34 H 4.318454 2.635008 1.931291 2.521939 3.087157 35 H 4.885358 2.765289 2.165576 1.093144 2.160361 36 H 8.138191 5.719091 5.870129 4.950114 5.679526 37 H 8.620120 6.508243 6.806798 6.303673 7.044457 38 H 10.108594 8.302752 8.556047 8.275099 8.863067 39 H 8.644047 7.270332 6.963201 7.082453 7.203601 40 H 6.853543 5.127571 4.644057 4.613839 4.771936 41 H 3.884461 3.816378 2.738217 3.875898 3.821547 42 H 5.345787 6.096884 5.430437 6.173879 6.111709 43 H 4.883271 5.043547 4.687996 5.084985 5.401486 44 H 2.742174 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763497 4.186622 46 H 5.991919 4.195689 2.767957 2.164035 1.091870 47 H 6.786328 4.711889 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810762 2.172933 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224382 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595594 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972970 4.402926 3.774322 2.455156 2.420962 23 C 6.315768 5.196212 4.264613 1.438429 2.790349 24 C 5.539452 4.938567 3.764853 2.455698 2.420779 25 C 4.155195 3.758071 2.486972 3.723078 1.400146 26 C 3.861144 6.236682 5.761376 10.327937 6.781751 27 C 4.888407 7.255705 6.591165 10.609838 7.425906 28 C 6.138535 8.540380 7.941088 11.958268 8.807422 29 C 6.574914 8.973689 8.563276 12.979137 9.578882 30 C 5.853506 8.176274 7.947071 12.757367 9.094505 31 C 4.505100 6.810732 6.585069 11.495757 7.753090 32 H 6.788914 8.019758 7.120550 8.983506 7.223188 33 H 5.690459 7.598448 7.197691 11.301058 8.072319 34 H 2.504683 4.260984 3.244876 7.134564 3.842409 35 H 2.120529 4.257471 4.328009 9.804906 5.703337 36 H 3.489344 1.079789 2.209214 6.600766 2.935603 37 H 4.817788 2.736322 2.724473 4.588994 2.160331 38 H 6.862291 5.069995 4.650051 2.672326 3.405782 39 H 6.185080 5.878842 4.636388 2.673430 3.405574 40 H 3.774801 4.025589 2.684692 4.598869 2.150006 41 H 4.927424 7.185820 6.345012 9.879733 6.994636 42 H 7.640292 10.040519 9.641592 14.004924 10.652593 43 H 6.486261 8.714652 8.629119 13.629443 9.850483 44 H 3.346440 5.072539 4.942845 9.818266 6.063567 45 H 2.568045 3.920100 3.501864 8.053062 4.426056 46 H 2.756480 4.792959 4.176454 8.557148 5.071385 47 H 2.695912 4.495574 4.397023 9.427590 5.582285 48 H 3.437557 5.712125 5.400463 10.232177 6.522798 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040639 9.090373 9.055535 7.963847 6.748004 27 C 8.745397 9.665194 9.434399 8.229450 7.135683 28 C 10.127237 11.051312 10.803433 9.580464 8.506777 29 C 10.857423 11.880526 11.761689 10.597296 9.443602 30 C 10.304818 11.424991 11.467217 10.398941 9.160063 31 C 8.941146 10.082203 10.179493 9.159752 7.891887 32 H 8.018116 8.471280 8.183289 7.399759 6.885524 33 H 9.083748 10.056187 10.119609 9.224220 8.159532 34 H 5.164897 6.049795 5.881161 4.765448 3.585594 35 H 6.797231 8.069103 8.395336 7.546511 6.170297 36 H 2.925420 4.245399 5.260434 5.277683 4.281517 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335563 9.140747 8.776175 7.516142 6.523528 42 H 11.936918 12.950530 12.805819 11.622194 10.488552 43 H 11.010286 12.182484 12.310681 11.291797 10.020980 44 H 7.008325 8.169270 8.490672 7.734548 6.499949 45 H 5.359754 6.452236 6.740496 6.028871 4.845852 46 H 6.428535 7.414040 7.283363 6.127347 4.895865 47 H 6.782575 7.935643 8.076632 7.110014 5.797884 48 H 7.827479 8.928375 8.918381 7.807342 6.525320 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544919 5.476043 6.264518 7.038963 7.092966 33 H 3.034784 3.512271 3.880223 3.869208 3.431270 34 H 3.200381 3.616125 5.002241 5.883804 5.639677 35 H 2.741191 4.020845 4.968499 5.019571 4.063753 36 H 7.287576 8.329532 9.607631 10.007327 9.163340 37 H 8.326099 9.169403 10.532884 11.146666 10.470420 38 H 10.063553 10.683264 12.069433 12.867066 12.364918 39 H 8.202704 8.286517 9.589984 10.701481 10.643138 40 H 5.939806 6.211918 7.563707 8.552721 8.362279 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349251 3.698027 4.806168 5.522573 5.295060 47 H 4.008993 4.733385 5.660672 5.994465 5.439581 48 H 2.668673 3.179045 3.942081 4.286195 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393490 0.000000 33 H 2.978149 4.163943 0.000000 34 H 4.435483 4.928649 4.897657 0.000000 35 H 2.794233 7.125439 4.732065 3.525412 0.000000 36 H 7.802120 8.839814 8.525035 5.301007 5.200430 37 H 9.088644 8.481678 9.249760 5.693071 6.803283 38 H 11.008782 9.237506 10.896744 7.073183 8.938341 39 H 9.476071 7.437629 9.508760 5.044933 8.090184 40 H 7.150044 6.496146 7.571674 2.796136 5.628844 41 H 3.371672 5.128923 4.093384 3.183355 4.515383 42 H 3.388311 7.799582 4.631022 6.936517 6.026702 43 H 2.134222 7.888158 3.953949 6.557564 4.531530 44 H 2.794353 5.163903 2.704169 3.625320 2.586075 45 H 4.097226 4.597395 3.802841 2.518766 3.093422 46 H 4.291468 7.307740 6.166821 2.638699 3.062679 47 H 4.444623 8.538648 6.761848 3.911807 2.516202 48 H 3.115902 7.775873 5.644759 3.736520 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307190 0.000000 38 H 4.710547 2.465337 0.000000 39 H 6.291957 4.959199 4.300408 0.000000 40 H 4.750643 4.297057 4.959206 2.480373 0.000000 41 H 8.262569 8.872399 10.181832 7.468416 5.552273 42 H 11.069560 12.229778 13.941312 11.687616 9.578422 43 H 9.649586 11.089916 13.089011 11.590457 9.267728 44 H 5.959292 7.005671 8.971314 8.264020 6.072781 45 H 4.826614 5.466956 7.273214 6.602197 4.538065 46 H 5.805941 6.864296 8.441832 6.355363 4.009999 47 H 5.389059 6.971816 8.869951 7.526380 5.130842 48 H 6.710910 8.106940 9.920516 8.073287 5.681883 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500021 0.000000 45 H 4.551777 7.167040 6.063528 1.778651 0.000000 46 H 3.526547 6.486302 6.131789 4.755637 4.373538 47 H 4.898590 6.915770 6.024328 4.920832 4.846717 48 H 3.518230 5.189465 4.628740 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363028 0.0722632 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9457461492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000003 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3493 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2240 204. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000077 -0.000003722 -0.000001747 2 9 -0.000001044 -0.000001519 -0.000000389 3 9 0.000001582 0.000003766 0.000001264 4 8 0.000000604 0.000001089 0.000000304 5 7 -0.000002467 0.000000957 0.000001269 6 7 -0.000002526 0.000001624 0.000001594 7 7 -0.000003492 0.000002699 0.000002438 8 7 0.000000710 -0.000001023 -0.000000857 9 7 0.000001184 0.000001311 0.000000229 10 6 -0.000003268 0.000002812 0.000002268 11 6 -0.000002986 0.000001563 0.000001746 12 6 -0.000001694 -0.000000363 0.000000385 13 6 -0.000000124 0.000000075 0.000000041 14 6 0.000000768 -0.000001293 -0.000000808 15 6 0.000002393 -0.000000976 -0.000001206 16 6 0.000000480 -0.000001938 -0.000001075 17 6 -0.000000043 -0.000003374 -0.000001622 18 6 0.000000386 -0.000001955 -0.000000998 19 6 0.000000878 0.000000800 -0.000000167 20 6 0.000000569 -0.000001261 -0.000000763 21 6 -0.000000043 -0.000002017 -0.000000830 22 6 0.000000284 -0.000001413 -0.000000742 23 6 0.000000953 0.000000026 -0.000000218 24 6 0.000001481 0.000000783 0.000000116 25 6 0.000001424 0.000000091 -0.000000374 26 6 0.000000145 0.000000570 0.000000244 27 6 0.000000840 0.000001927 0.000000638 28 6 0.000000916 0.000002449 0.000000879 29 6 0.000000417 0.000001659 0.000000635 30 6 -0.000000264 0.000000302 0.000000234 31 6 -0.000000445 -0.000000195 0.000000025 32 1 -0.000003485 0.000003577 0.000002790 33 1 -0.000003070 0.000001145 0.000001488 34 1 0.000000610 0.000000711 0.000000157 35 1 0.000000253 -0.000002108 -0.000001069 36 1 -0.000000160 -0.000004214 -0.000001928 37 1 -0.000000687 -0.000003025 -0.000001217 38 1 -0.000000374 -0.000001865 -0.000000789 39 1 0.000002054 0.000001872 0.000000190 40 1 0.000001793 0.000000675 -0.000000307 41 1 0.000001235 0.000002607 0.000000839 42 1 0.000000516 0.000002093 0.000000828 43 1 -0.000000703 -0.000000380 0.000000054 44 1 -0.000002265 -0.000001077 0.000000200 45 1 -0.000001849 -0.000000736 0.000000254 46 1 0.000002901 -0.000000169 -0.000001010 47 1 0.000002943 -0.000001928 -0.000001854 48 1 0.000002594 -0.000000636 -0.000001139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004214 RMS 0.000001584 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 0.000000080 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.77D-11 DEPred=-4.73D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.73279628D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 -0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 -0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.263236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962890 7.941635 6.658580 2 9 0 -2.021688 10.798247 2.891800 3 9 0 2.340135 9.548745 -0.065755 4 8 0 1.107768 8.410785 4.429542 5 7 0 1.137149 11.162227 5.060788 6 7 0 2.176277 10.890369 5.875283 7 7 0 2.718795 12.534235 4.423066 8 7 0 -0.481001 7.355522 6.489422 9 7 0 3.709348 4.232404 12.048035 10 6 0 3.097614 11.737358 5.457409 11 6 0 1.480017 12.138089 4.199641 12 6 0 -0.086300 10.389851 5.134541 13 6 0 -0.045585 9.171300 4.177164 14 6 0 -1.328665 8.303238 4.362002 15 6 0 -1.298355 7.074222 3.443588 16 6 0 -1.460465 7.856824 5.794841 17 6 0 -2.194808 7.253624 8.031948 18 6 0 -0.875211 7.013563 7.768231 19 6 0 2.936709 4.705329 11.327145 20 6 0 0.108119 6.427778 8.697543 21 6 0 -0.141901 6.379920 10.075006 22 6 0 0.780112 5.813281 10.940728 23 6 0 1.975540 5.292015 10.432143 24 6 0 2.241611 5.342807 9.059788 25 6 0 1.310188 5.908518 8.201753 26 6 0 0.055288 9.666599 2.739411 27 6 0 1.169633 9.361760 1.958922 28 6 0 1.256969 9.855260 0.666155 29 6 0 0.273906 10.652398 0.102193 30 6 0 -0.842609 10.962922 0.872040 31 6 0 -0.929581 10.468194 2.162368 32 1 0 4.074069 11.786617 5.917606 33 1 0 0.802465 12.521182 3.448714 34 1 0 0.991271 7.990993 5.300411 35 1 0 -2.195767 8.921238 4.114664 36 1 0 -2.751507 7.047793 8.933981 37 1 0 -1.055189 6.803819 10.478649 38 1 0 0.585924 5.779269 12.006695 39 1 0 3.170601 4.938286 8.674175 40 1 0 1.505606 5.945838 7.136361 41 1 0 1.963354 8.748326 2.365235 42 1 0 0.385670 11.017549 -0.911551 43 1 0 -1.644737 11.582320 0.488397 44 1 0 -0.932448 11.037358 4.898143 45 1 0 -0.174702 10.048355 6.167510 46 1 0 -0.408032 6.477755 3.652710 47 1 0 -2.184061 6.456684 3.607614 48 1 0 -1.277996 7.380607 2.395324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820241 0.000000 3 F 8.713297 5.416076 0.000000 4 O 4.664651 4.225887 4.798060 0.000000 5 N 5.453024 3.849057 5.507445 2.823078 0.000000 6 N 5.976590 5.150977 6.092843 3.062713 1.347997 7 N 7.640095 5.275472 5.404262 4.426996 2.188767 8 N 2.555761 5.212384 7.465881 2.807289 4.376118 9 N 9.344698 12.640874 13.299704 9.070199 10.171542 10 C 7.251210 5.802718 5.989086 4.010247 2.081228 11 C 6.587566 3.970838 5.063409 3.752895 1.345897 12 C 4.073233 2.990384 5.799838 2.416510 1.448735 13 C 4.022458 2.864279 4.882262 1.404387 2.478597 14 C 2.841780 2.977724 5.883572 2.439741 3.839578 15 C 3.722802 3.833542 5.628264 2.923685 5.025813 16 C 1.735085 4.170682 7.187053 2.960867 4.267566 17 C 1.717396 6.246234 9.560653 5.022286 5.933541 18 C 2.539892 6.278361 8.839510 4.126897 5.347079 19 C 8.189899 11.526682 12.394061 8.040669 9.175902 20 C 3.985001 7.572564 9.566489 4.811179 6.058044 21 C 4.697755 8.640235 10.910407 6.128405 7.046191 22 C 6.072623 9.873459 11.727319 7.017829 7.956908 23 C 6.756357 10.156436 11.333956 6.819895 8.000859 24 C 6.293373 9.272627 10.048639 5.668974 7.146852 25 C 4.977364 7.950248 9.091960 4.531213 6.123484 26 C 5.238777 2.370164 3.619858 2.354002 2.965825 27 C 6.417265 3.621917 2.346136 2.648045 3.586686 28 C 7.574848 4.073366 1.342718 4.033838 4.586428 29 C 7.798160 3.615651 2.348522 4.944300 5.058930 30 C 6.863513 2.344520 3.606829 4.793037 4.637324 31 C 5.543804 1.354142 4.062138 3.677472 3.626830 32 H 8.053057 6.876819 6.619306 4.733869 3.122419 33 H 6.741913 3.354773 4.852969 4.236815 2.134843 34 H 4.181202 4.770744 5.748196 0.973760 3.183618 35 H 2.831892 2.246967 6.200328 3.357537 4.126198 36 H 2.453791 7.148881 10.638366 6.086191 6.859434 37 H 4.418923 8.628433 11.412594 6.622116 7.290767 38 H 6.772905 10.727119 12.768330 8.038062 8.804868 39 H 7.120565 9.733184 9.916268 5.859218 7.478565 40 H 4.917209 7.348739 8.096162 3.682541 5.626231 41 H 6.584181 4.512206 2.586957 2.259939 3.711542 42 H 8.830684 4.506544 2.587024 5.986979 6.021170 43 H 7.284454 2.556015 4.507961 5.759127 5.368625 44 H 4.099431 2.295436 6.129115 3.358714 2.079730 45 H 3.528940 3.834576 6.740000 2.710515 2.046093 46 H 4.207790 4.674347 5.550710 2.576378 5.129770 47 H 3.481385 4.403171 6.597183 3.915382 5.940057 48 H 4.618330 3.532680 4.883503 3.300179 5.219030 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464687 6.428654 0.000000 9 N 9.207696 11.315553 7.629618 0.000000 10 C 1.319421 1.359553 5.750828 10.006743 0.000000 11 C 2.202126 1.319630 5.653462 11.360768 2.087867 12 C 2.432791 3.601825 3.346437 10.005873 3.472367 13 C 3.282602 4.360229 2.972066 10.022117 4.254807 14 C 4.611711 5.855510 2.478430 10.051287 5.708331 15 C 5.705189 6.848987 3.166117 10.353237 6.717504 16 C 4.736534 6.420760 1.301190 8.886271 5.995706 17 C 6.081406 8.065505 2.308009 7.753437 7.398774 18 C 5.284359 7.388155 1.381192 6.860740 6.590712 19 C 8.279842 10.440574 6.489055 1.157718 9.161284 20 C 5.670727 7.897822 2.466489 5.386494 6.901245 21 C 6.584510 8.831965 3.731381 4.830816 7.779383 22 C 7.306492 9.560838 4.876786 3.507952 8.398350 23 C 7.221277 9.439873 5.083081 2.596146 8.218849 24 C 6.396935 8.569920 4.250932 3.509539 7.389192 25 C 5.566094 7.756467 2.869540 4.833136 6.685932 26 C 3.978680 4.260552 4.437484 11.381261 4.575075 27 C 4.322945 4.305405 5.222548 11.599596 4.647579 28 C 5.389952 4.840271 6.571124 12.929727 5.466844 29 C 6.083108 5.309306 7.227445 13.990058 6.150512 30 C 5.843918 5.269005 6.685737 13.817491 6.095139 31 C 4.859045 4.763395 5.349144 12.575021 5.355966 32 H 2.099207 2.151593 6.380458 9.735569 1.080589 33 H 3.230348 2.149849 6.130027 12.292361 3.149118 34 H 3.184508 4.939142 1.996286 8.188124 4.300765 35 H 5.108035 6.107518 3.321350 10.945041 6.144378 36 H 6.957304 8.965133 3.350487 7.704959 8.263824 37 H 6.952211 9.151542 4.067924 5.637017 8.173031 38 H 8.139212 10.377386 5.836369 3.485725 9.203290 39 H 6.652050 8.716335 4.893912 3.488760 7.521987 40 H 5.146698 7.227778 2.520387 5.649502 6.236591 41 H 4.117538 4.374754 4.992363 10.825833 4.447741 42 H 7.020225 6.016805 8.302768 15.001196 6.959628 43 H 6.640594 5.952157 7.431851 14.707574 6.870591 44 H 3.261990 3.974659 4.036322 10.907549 4.128460 45 H 2.514256 4.194640 2.729248 9.137379 3.750337 46 H 5.575808 6.859405 2.970308 9.616439 6.573425 47 H 6.619095 7.851088 3.465997 10.531875 7.694371 48 H 6.029970 6.829785 4.171027 11.311924 6.892287 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336136 1.550191 0.000000 14 C 4.756168 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550550 1.534563 0.000000 16 C 5.433261 2.956442 2.519248 1.506547 2.483371 17 C 7.214493 4.762005 4.812068 3.914127 4.678553 18 C 6.674032 4.354082 4.270817 3.670324 4.345718 19 C 10.400442 8.933125 8.942103 8.924774 9.257316 20 C 7.397356 5.332054 5.290025 4.937470 5.477234 21 C 8.384930 6.363241 6.525766 6.143775 6.767211 22 C 9.270130 7.443619 7.596306 7.343464 7.881440 23 C 9.271373 7.635686 7.632730 7.538690 7.920514 24 C 8.389095 6.804365 6.612764 6.601531 6.860820 25 C 7.406301 5.607166 5.355482 5.238504 5.550090 26 C 3.204745 2.505950 1.524018 2.531182 3.008094 27 C 3.581224 3.566356 2.536460 3.624467 3.678047 28 C 4.212669 4.696449 3.806788 4.770070 4.688069 29 C 4.522284 5.052049 4.347541 5.121793 5.142011 30 C 4.224753 4.366844 3.843046 4.414749 4.684288 31 C 3.570041 3.090480 2.553974 3.112024 3.646446 32 H 3.131142 4.457894 5.180789 6.613877 7.562432 33 H 1.081539 2.859106 3.531506 4.813197 5.838052 34 H 4.318445 2.634993 1.931289 2.521946 3.087175 35 H 4.885359 2.765289 2.165575 1.093144 2.160361 36 H 8.138236 5.719128 5.870145 4.950112 5.679504 37 H 8.620189 6.508292 6.806834 6.303683 7.044454 38 H 10.108614 8.302762 8.556064 8.275107 8.863081 39 H 8.643882 7.270211 6.963144 7.082453 7.203668 40 H 6.853390 5.127446 4.643991 4.613837 4.772003 41 H 3.884476 3.816378 2.738217 3.875896 3.821546 42 H 5.345791 6.096883 5.430436 6.173880 6.111711 43 H 4.883267 5.043547 4.687996 5.084988 5.401489 44 H 2.742171 1.091383 2.188266 2.814222 4.237460 45 H 3.313245 1.091540 2.178846 2.763498 4.186623 46 H 5.991931 4.195691 2.767960 2.164036 1.091870 47 H 6.786333 4.711889 3.502371 2.170383 1.092123 48 H 5.787558 4.240165 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609433 5.703030 0.000000 20 C 3.595595 2.535451 1.474348 4.228778 0.000000 21 C 4.715896 3.025207 2.502091 3.721551 1.400788 22 C 5.972973 4.402924 3.774322 2.455155 2.420963 23 C 6.315769 5.196215 4.264614 1.438428 2.790351 24 C 5.539452 4.938572 3.764854 2.455697 2.420779 25 C 4.155194 3.758077 2.486973 3.723078 1.400146 26 C 3.861145 6.236692 5.761377 10.327922 6.781746 27 C 4.888407 7.255711 6.591168 10.609831 7.425905 28 C 6.138535 8.540385 7.941091 11.958262 8.807421 29 C 6.574916 8.973696 8.563278 12.979126 9.578879 30 C 5.853509 8.176284 7.947072 12.757349 9.094499 31 C 4.505103 6.810743 6.585069 11.495736 7.753082 32 H 6.788918 8.019806 7.120550 8.983392 7.223154 33 H 5.690466 7.598477 7.197687 11.300984 8.072292 34 H 2.504690 4.260999 3.244883 7.134553 3.842409 35 H 2.120529 4.257470 4.328007 9.804901 5.703333 36 H 3.489344 1.079789 2.209215 6.600770 2.935606 37 H 4.817793 2.736312 2.724472 4.588992 2.160332 38 H 6.862293 5.069991 4.650050 2.672325 3.405782 39 H 6.185079 5.878849 4.636389 2.673430 3.405573 40 H 3.774800 4.025599 2.684695 4.598869 2.150006 41 H 4.927424 7.185825 6.345015 9.879731 6.994638 42 H 7.640294 10.040526 9.641595 14.004914 10.652592 43 H 6.486265 8.714663 8.629120 13.629421 9.850476 44 H 3.346441 5.072567 4.942835 9.818200 6.063534 45 H 2.568049 3.920138 3.501854 8.052989 4.426017 46 H 2.756477 4.792939 4.176465 8.557204 5.071414 47 H 2.695912 4.495549 4.397037 9.427655 5.582320 48 H 3.437556 5.712110 5.400472 10.232218 6.522819 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416580 2.791421 2.407781 1.387012 0.000000 26 C 8.040653 9.090381 9.055522 7.963815 6.747972 27 C 8.745417 9.665209 9.434394 8.229424 7.135655 28 C 10.127255 11.051327 10.803429 9.580440 8.506753 29 C 10.857438 11.880536 11.761681 10.597270 9.443577 30 C 10.304829 11.424995 11.467202 10.398910 9.160035 31 C 8.941156 10.082205 10.179476 9.159719 7.891856 32 H 8.018151 8.471283 8.183198 7.399587 6.885376 33 H 9.083759 10.056178 10.119548 9.224119 8.159442 34 H 5.164920 6.049810 5.881152 4.765413 3.585554 35 H 6.797231 8.069102 8.395332 7.546506 6.170292 36 H 2.925412 4.245396 5.260438 5.277692 4.281527 37 H 1.084764 2.136120 3.387186 3.875128 3.403061 38 H 2.149868 1.084044 2.155843 3.408234 3.875415 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875193 3.392714 2.145908 1.083809 41 H 8.335587 9.140767 8.776175 7.516118 6.523502 42 H 11.936933 12.950541 12.805812 11.622169 10.488529 43 H 11.010294 12.182485 12.310664 11.291766 10.020952 44 H 7.008325 8.169252 8.490614 7.734459 6.499866 45 H 5.359759 6.452219 6.740430 6.028766 4.845750 46 H 6.428552 7.414068 7.283413 6.127414 4.895927 47 H 6.782586 7.935669 8.076690 7.110098 5.797963 48 H 7.827491 8.928396 8.918418 7.807391 6.525364 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444125 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544908 5.476026 6.264498 7.038943 7.092950 33 H 3.034804 3.512299 3.880251 3.869229 3.431282 34 H 3.200381 3.616125 5.002240 5.883804 5.639676 35 H 2.741191 4.020845 4.968500 5.019574 4.063757 36 H 7.287588 8.329540 9.607637 10.007336 9.163352 37 H 8.326132 9.169441 10.532920 11.146699 10.470448 38 H 10.063571 10.683290 12.069459 12.867086 12.364931 39 H 8.202655 8.286472 9.589943 10.701439 10.643092 40 H 5.939752 6.211865 7.563660 8.552678 8.362235 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741301 3.983139 4.909239 4.960304 4.027793 45 H 3.456949 4.471114 5.687870 6.111807 5.415213 46 H 3.349254 3.698030 4.806171 5.522577 5.295065 47 H 4.008991 4.733383 5.660670 5.994464 5.439581 48 H 2.668670 3.179041 3.942079 4.286195 3.917007 31 32 33 34 35 31 C 0.000000 32 H 6.393479 0.000000 33 H 2.978159 4.163942 0.000000 34 H 4.435483 4.928624 4.897657 0.000000 35 H 2.794236 7.125436 4.732069 3.525416 0.000000 36 H 7.802134 8.839879 8.525073 5.301023 5.200429 37 H 9.088672 8.481785 9.249817 5.693113 6.803286 38 H 11.008794 9.237553 10.896757 7.073208 8.938340 39 H 9.476023 7.437376 9.508619 5.044877 8.090176 40 H 7.149996 6.495927 7.571545 2.796053 5.628838 41 H 3.371673 5.128906 4.093414 3.183356 4.515383 42 H 3.388312 7.799561 4.631041 6.936516 6.026704 43 H 2.134222 7.888143 3.953952 6.557564 4.531534 44 H 2.794355 5.163905 2.704164 3.625308 2.586074 45 H 4.097227 4.597397 3.802839 2.518747 3.093424 46 H 4.291473 7.307735 6.166841 2.638722 3.062680 47 H 4.444622 8.538644 6.761858 3.911828 2.516200 48 H 3.115904 7.775860 5.644773 3.736533 2.484346 36 37 38 39 40 36 H 0.000000 37 H 2.307167 0.000000 38 H 4.710538 2.465335 0.000000 39 H 6.291970 4.959198 4.300406 0.000000 40 H 4.750658 4.297057 4.959205 2.480371 0.000000 41 H 8.262575 8.872440 10.181864 7.468372 5.552217 42 H 11.069568 12.229810 13.941332 11.687576 9.578382 43 H 9.649600 11.089941 13.089020 11.590412 9.267687 44 H 5.959329 7.005710 8.971314 8.263905 6.072669 45 H 4.826662 5.467010 7.273220 6.602062 4.537924 46 H 5.805914 6.864297 8.441853 6.355445 4.010083 47 H 5.389024 6.971798 8.869964 7.526485 5.130951 48 H 6.710889 8.106940 9.920531 8.073347 5.681939 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957379 4.500022 0.000000 45 H 4.551774 7.167039 6.063529 1.778651 0.000000 46 H 3.526549 6.486307 6.131795 4.755638 4.373538 47 H 4.898589 6.915769 6.024328 4.920830 4.846719 48 H 3.518225 5.189466 4.628743 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722638 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9466066509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000023 -0.000027 0.000030 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2382 2211. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000020 -0.000003689 -0.000001655 2 9 -0.000001123 -0.000001630 -0.000000304 3 9 0.000001432 0.000003812 0.000001403 4 8 0.000000566 0.000001280 0.000000331 5 7 -0.000002296 0.000000565 0.000001357 6 7 -0.000002869 0.000002054 0.000001476 7 7 -0.000003767 0.000002910 0.000002634 8 7 0.000000838 -0.000001361 -0.000000676 9 7 0.000001269 0.000001202 0.000000244 10 6 -0.000002892 0.000002414 0.000002326 11 6 -0.000003033 0.000001521 0.000001300 12 6 -0.000001538 0.000000304 0.000000622 13 6 0.000000447 -0.000000552 0.000000082 14 6 0.000000557 -0.000001235 -0.000000855 15 6 0.000002312 -0.000000974 -0.000001340 16 6 0.000000383 -0.000001897 -0.000000934 17 6 0.000000010 -0.000003403 -0.000001461 18 6 0.000000441 -0.000001747 -0.000001392 19 6 0.000001095 0.000000715 0.000000151 20 6 0.000000416 -0.000001244 -0.000000696 21 6 -0.000000131 -0.000001811 -0.000000647 22 6 -0.000000311 -0.000001121 -0.000000480 23 6 0.000000991 0.000000000 -0.000000338 24 6 0.000001572 0.000000763 -0.000000562 25 6 0.000001511 -0.000000053 -0.000000562 26 6 0.000000129 0.000000821 0.000000306 27 6 0.000000737 0.000001985 0.000000670 28 6 0.000001276 0.000002388 0.000000482 29 6 0.000000226 0.000001683 0.000000821 30 6 -0.000000310 0.000000307 0.000000183 31 6 -0.000000237 -0.000000204 -0.000000158 32 1 -0.000003468 0.000003595 0.000002867 33 1 -0.000003134 0.000001061 0.000001482 34 1 0.000000565 0.000000640 0.000000143 35 1 0.000000249 -0.000002132 -0.000001128 36 1 -0.000000188 -0.000004244 -0.000001878 37 1 -0.000000605 -0.000003006 -0.000001209 38 1 -0.000000391 -0.000001833 -0.000000673 39 1 0.000002148 0.000001767 0.000000122 40 1 0.000001817 0.000000611 -0.000000235 41 1 0.000001211 0.000002604 0.000000858 42 1 0.000000530 0.000002087 0.000000784 43 1 -0.000000709 -0.000000396 0.000000048 44 1 -0.000002229 -0.000001149 0.000000253 45 1 -0.000002037 -0.000000745 0.000000203 46 1 0.000002963 -0.000000175 -0.000000960 47 1 0.000003036 -0.000001869 -0.000001839 48 1 0.000002562 -0.000000619 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004244 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000100 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -1.64D-11 DEPred=-6.26D-11 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-9.55725612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635492D-03 Quartic linear search produced a step of -0.43925. Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 -0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 -0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 0.00000 -0.00000 2.06242 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 -0.00000 -0.00000 0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 -0.00000 0.00000 0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 -0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 -0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 -0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 -0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 -0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 -0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 -0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 -0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 -0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 -0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 -0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 -0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 -0.00000 0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 -0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 -0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 -0.00000 -0.00000 -0.00000 1.93742 A28 1.92784 0.00000 -0.00000 0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 0.00000 0.00000 -0.00000 0.00000 1.91093 A31 1.91031 -0.00000 0.00000 -0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 -0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 -0.00000 0.00000 -0.00000 1.92512 A35 1.92845 0.00000 -0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 -0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13497 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16036 -0.00000 -0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 -0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 -0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 -0.00000 -0.00000 -0.00000 -0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 0.00000 2.11105 A49 2.09066 -0.00000 -0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 -0.00000 -0.00000 -0.00000 2.10540 A52 2.09766 0.00000 -0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 -0.00000 -0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 0.00000 0.00000 -0.00000 0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 -0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 -0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 0.00000 0.00000 -0.00000 0.00000 2.10317 A63 2.10452 -0.00000 -0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 -0.00000 0.00000 -0.00000 2.08301 A65 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 -0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14073 -0.00000 -0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 -0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 -0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 -0.00000 -0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 -0.00000 -0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 -0.00000 0.00000 0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 -0.00000 0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12134 0.00000 0.00000 -0.00000 0.00000 3.12135 D3 0.00730 -0.00000 -0.00000 0.00000 0.00000 0.00730 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11142 D5 1.21174 0.00000 0.00001 0.00000 0.00001 1.21176 D6 -0.90991 0.00000 0.00001 0.00000 0.00001 -0.90989 D7 -3.00713 0.00000 0.00001 0.00000 0.00001 -3.00711 D8 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 -0.00000 0.00000 -0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 -0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D12 -3.07727 -0.00000 -0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 -0.00000 -0.00000 -0.00000 -0.00000 0.07166 D14 -1.57957 -0.00000 -0.00001 -0.00000 -0.00001 -1.57957 D15 2.56554 -0.00000 -0.00001 -0.00000 -0.00001 2.56553 D16 0.51208 -0.00000 -0.00001 -0.00000 -0.00001 0.51207 D17 1.48217 -0.00000 -0.00000 -0.00000 -0.00001 1.48216 D18 -0.65591 0.00000 -0.00000 -0.00000 -0.00001 -0.65592 D19 -2.70937 -0.00000 -0.00000 -0.00000 -0.00001 -2.70938 D20 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 -0.00000 -0.00000 0.00000 -0.00000 3.13159 D22 -0.00152 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 0.00000 0.00000 -0.00000 0.00000 -3.13632 D24 0.00590 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D27 -3.12794 -0.00000 -0.00000 0.00000 -0.00000 -3.12794 D28 0.01236 0.00000 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0.00402 0.00000 -0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 -0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 -0.00000 0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 -0.00000 0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 -0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 -0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.265160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962878 7.941665 6.658591 2 9 0 -2.021694 10.798232 2.891789 3 9 0 2.340146 9.548748 -0.065748 4 8 0 1.107775 8.410802 4.429553 5 7 0 1.137134 11.162245 5.060787 6 7 0 2.176257 10.890402 5.875292 7 7 0 2.718775 12.534258 4.423064 8 7 0 -0.480998 7.355517 6.489422 9 7 0 3.709337 4.232356 12.048021 10 6 0 3.097592 11.737394 5.457418 11 6 0 1.480002 12.138101 4.199632 12 6 0 -0.086311 10.389862 5.134537 13 6 0 -0.045583 9.171307 4.177167 14 6 0 -1.328658 8.303237 4.362004 15 6 0 -1.298334 7.074216 3.443595 16 6 0 -1.460459 7.856828 5.794844 17 6 0 -2.194797 7.253651 8.031959 18 6 0 -0.875205 7.013570 7.768235 19 6 0 2.936700 4.705291 11.327135 20 6 0 0.108122 6.427775 8.697543 21 6 0 -0.141882 6.379946 10.075011 22 6 0 0.780127 5.813295 10.940729 23 6 0 1.975534 5.291989 10.432137 24 6 0 2.241590 5.342752 9.059777 25 6 0 1.310170 5.908475 8.201746 26 6 0 0.055291 9.666600 2.739411 27 6 0 1.169641 9.361765 1.958927 28 6 0 1.256977 9.855259 0.666158 29 6 0 0.273910 10.652387 0.102189 30 6 0 -0.842610 10.962907 0.872031 31 6 0 -0.929582 10.468185 2.162362 32 1 0 4.074043 11.786664 5.917623 33 1 0 0.802454 12.521181 3.448696 34 1 0 0.991273 7.991003 5.300417 35 1 0 -2.195763 8.921229 4.114659 36 1 0 -2.751493 7.047830 8.933996 37 1 0 -1.055153 6.803876 10.478659 38 1 0 0.585953 5.779305 12.006699 39 1 0 3.170564 4.938201 8.674158 40 1 0 1.505575 5.945773 7.136350 41 1 0 1.963364 8.748338 2.365245 42 1 0 0.385673 11.017534 -0.911556 43 1 0 -1.644742 11.582297 0.488383 44 1 0 -0.932462 11.037363 4.898132 45 1 0 -0.174716 10.048370 6.167508 46 1 0 -0.408005 6.477760 3.652721 47 1 0 -2.184034 6.456671 3.607623 48 1 0 -1.277978 7.380597 2.395329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820229 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664645 4.225886 4.798061 0.000000 5 N 5.453000 3.849058 5.507447 2.823075 0.000000 6 N 5.976564 5.150978 6.092853 3.062716 1.347996 7 N 7.640071 5.275475 5.404263 4.426992 2.188767 8 N 2.555761 5.212389 7.465880 2.807291 4.376132 9 N 9.344698 12.640887 13.299703 9.070203 10.171579 10 C 7.251184 5.802721 5.989094 4.010248 2.081228 11 C 6.587544 3.970841 5.063404 3.752888 1.345897 12 C 4.073211 2.990384 5.799839 2.416510 1.448734 13 C 4.022449 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977723 5.883571 2.439742 3.839578 15 C 3.722818 3.833540 5.628262 2.923686 5.025813 16 C 1.735085 4.170680 7.187053 2.960867 4.267565 17 C 1.717396 6.246228 9.560651 5.022281 5.933527 18 C 2.539891 6.278362 8.839508 4.126895 5.347082 19 C 8.189898 11.526694 12.394060 8.040672 9.175937 20 C 3.985000 7.572569 9.566487 4.811179 6.058059 21 C 4.697756 8.640233 10.910397 6.128394 7.046185 22 C 6.072623 9.873461 11.727310 7.017821 7.956912 23 C 6.756356 10.156446 11.333954 6.819898 8.000889 24 C 6.293371 9.272643 10.048647 5.668989 7.146904 25 C 4.977362 7.950263 9.091968 4.531229 6.123534 26 C 5.238771 2.370164 3.619858 2.354003 2.965826 27 C 6.417261 3.621917 2.346136 2.648047 3.586686 28 C 7.574845 4.073366 1.342718 4.033840 4.586430 29 C 7.798155 3.615651 2.348522 4.944301 5.058933 30 C 6.863506 2.344520 3.606829 4.793037 4.637326 31 C 5.543796 1.354142 4.062138 3.677473 3.626831 32 H 8.053031 6.876822 6.619320 4.733871 3.122419 33 H 6.741893 3.354774 4.852955 4.236805 2.134843 34 H 4.181194 4.770744 5.748196 0.973760 3.183626 35 H 2.831891 2.246965 6.200327 3.357537 4.126198 36 H 2.453791 7.148874 10.638363 6.086185 6.859416 37 H 4.418925 8.628423 11.412576 6.622095 7.290737 38 H 6.772906 10.727117 12.768315 8.038048 8.804859 39 H 7.120563 9.733206 9.916284 5.859243 7.478637 40 H 4.917205 7.348760 8.096181 3.682575 5.626303 41 H 6.584179 4.512206 2.586957 2.259941 3.711542 42 H 8.830680 4.506544 2.587024 5.986981 6.021172 43 H 7.284446 2.556015 4.507961 5.759128 5.368627 44 H 4.099409 2.295436 6.129115 3.358713 2.079730 45 H 3.528912 3.834574 6.740002 2.710516 2.046093 46 H 4.207808 4.674344 5.550705 2.576376 5.129767 47 H 3.481409 4.403172 6.597182 3.915381 5.940056 48 H 4.618343 3.532678 4.883503 3.300183 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464703 6.428666 0.000000 9 N 9.207741 11.315598 7.629617 0.000000 10 C 1.319421 1.359553 5.750842 10.006791 0.000000 11 C 2.202126 1.319630 5.653474 11.360807 2.087867 12 C 2.432790 3.601824 3.346452 10.005902 3.472366 13 C 3.282604 4.360228 2.972071 10.022126 4.254808 14 C 4.611713 5.855510 2.478428 10.051284 5.708332 15 C 5.705191 6.848984 3.166106 10.353216 6.717505 16 C 4.736533 6.420758 1.301190 8.886271 5.995705 17 C 6.081388 8.065490 2.308009 7.753436 7.398756 18 C 5.284362 7.388157 1.381192 6.860739 6.590713 19 C 8.279883 10.440614 6.489054 1.157718 9.161328 20 C 5.670743 7.897837 2.466489 5.386494 6.901261 21 C 6.584499 8.831955 3.731379 4.830817 7.779370 22 C 7.306493 9.560840 4.876784 3.507953 8.398350 23 C 7.221312 9.439906 5.083080 2.596146 8.218885 24 C 6.397001 8.569980 4.250933 3.509539 7.389260 25 C 5.566156 7.756520 2.869541 4.833136 6.685993 26 C 3.978685 4.260551 4.437487 11.381268 4.575078 27 C 4.322953 4.305404 5.222549 11.599599 4.647585 28 C 5.389961 4.840272 6.571124 12.929730 5.466852 29 C 6.083115 5.309309 7.227446 13.990062 6.150520 30 C 5.843923 5.269008 6.685739 13.817499 6.095145 31 C 4.859049 4.763397 5.349147 12.575030 5.355970 32 H 2.099207 2.151593 6.380472 9.735623 1.080589 33 H 3.230348 2.149850 6.130037 12.292395 3.149119 34 H 3.184523 4.939148 1.996286 8.188128 4.300776 35 H 5.108036 6.107518 3.321351 10.945043 6.144379 36 H 6.957280 8.965112 3.350487 7.704957 8.263801 37 H 6.952172 9.151505 4.067920 5.637018 8.172989 38 H 8.139197 10.377372 5.836367 3.485726 9.203273 39 H 6.652142 8.716421 4.893914 3.488760 7.522085 40 H 5.146789 7.227857 2.520390 5.649502 6.236682 41 H 4.117547 4.374752 4.992363 10.825833 4.447747 42 H 7.020233 6.016809 8.302769 15.001201 6.959636 43 H 6.640598 5.952162 7.431853 14.707584 6.870597 44 H 3.261989 3.974660 4.036337 10.907581 4.128459 45 H 2.514255 4.194641 2.729267 9.137413 3.750337 46 H 5.575809 6.859399 2.970295 9.616413 6.573423 47 H 6.619096 7.851086 3.465980 10.531843 7.694371 48 H 6.029976 6.829785 4.171019 11.311904 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526603 0.000000 13 C 3.336132 1.550192 0.000000 14 C 4.756166 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956442 2.519248 1.506547 2.483372 17 C 7.214480 4.761994 4.812063 3.914128 4.678560 18 C 6.674035 4.354086 4.270817 3.670323 4.345713 19 C 10.400477 8.933152 8.942112 8.924771 9.257296 20 C 7.397370 5.332068 5.290028 4.937469 5.477223 21 C 8.384923 6.363238 6.525760 6.143772 6.767205 22 C 9.270134 7.443624 7.596303 7.343460 7.881430 23 C 9.271403 7.635710 7.632737 7.538688 7.920496 24 C 8.389146 6.804406 6.612781 6.601530 6.860796 25 C 7.406348 5.607206 5.355500 5.238503 5.550067 26 C 3.204740 2.505950 1.524018 2.531182 3.008094 27 C 3.581218 3.566357 2.536460 3.624467 3.678045 28 C 4.212665 4.696450 3.806788 4.770070 4.688067 29 C 4.522282 5.052050 4.347541 5.121792 5.142009 30 C 4.224753 4.366844 3.843046 4.414748 4.684287 31 C 3.570040 3.090480 2.553974 3.112023 3.646445 32 H 3.131142 4.457894 5.180791 6.613879 7.562434 33 H 1.081539 2.859106 3.531500 4.813193 5.838044 34 H 4.318449 2.635001 1.931290 2.521942 3.087165 35 H 4.885359 2.765289 2.165576 1.093144 2.160361 36 H 8.138219 5.719114 5.870139 4.950113 5.679513 37 H 8.620159 6.508271 6.806818 6.303678 7.044455 38 H 10.108606 8.302758 8.556056 8.275103 8.863074 39 H 8.643954 7.270265 6.963169 7.082453 7.203638 40 H 6.853458 5.127502 4.644020 4.613838 4.771973 41 H 3.884470 3.816379 2.738217 3.875896 3.821544 42 H 5.345790 6.096884 5.430436 6.173879 6.111709 43 H 4.883269 5.043547 4.687996 5.084986 5.401488 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991923 4.195690 2.767958 2.164035 1.091870 47 H 6.786330 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535451 1.474348 4.228777 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402925 3.774322 2.455155 2.420963 23 C 6.315769 5.196214 4.264613 1.438428 2.790350 24 C 5.539452 4.938570 3.764853 2.455697 2.420779 25 C 4.155195 3.758075 2.486973 3.723078 1.400146 26 C 3.861145 6.236688 5.761376 10.327928 6.781749 27 C 4.888406 7.255708 6.591166 10.609834 7.425905 28 C 6.138535 8.540383 7.941089 11.958264 8.807421 29 C 6.574915 8.973693 8.563277 12.979130 9.578880 30 C 5.853508 8.176280 7.947072 12.757356 9.094502 31 C 4.505102 6.810739 6.585069 11.495745 7.753086 32 H 6.788917 8.019787 7.120551 8.983441 7.223170 33 H 5.690464 7.598466 7.197690 11.301016 8.072304 34 H 2.504686 4.260992 3.244879 7.134558 3.842408 35 H 2.120529 4.257471 4.328008 9.804903 5.703335 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817790 2.736316 2.724473 4.588993 2.160332 38 H 6.862292 5.069993 4.650051 2.672326 3.405782 39 H 6.185079 5.878846 4.636389 2.673430 3.405573 40 H 3.774801 4.025595 2.684694 4.598869 2.150006 41 H 4.927424 7.185822 6.345013 9.879731 6.994636 42 H 7.640293 10.040523 9.641593 14.004918 10.652592 43 H 6.486263 8.714659 8.629120 13.629430 9.850480 44 H 3.346442 5.072557 4.942841 9.818229 6.063550 45 H 2.568048 3.920123 3.501861 8.053022 4.426036 46 H 2.756479 4.792949 4.176460 8.557179 5.071401 47 H 2.695911 4.495558 4.397029 9.427625 5.582302 48 H 3.437556 5.712116 5.400467 10.232200 6.522809 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040646 9.090377 9.055527 7.963829 6.747986 27 C 8.745408 9.665202 9.434396 8.229435 7.135667 28 C 10.127247 11.051320 10.803430 9.580450 8.506763 29 C 10.857431 11.880531 11.761684 10.597281 9.443588 30 C 10.304824 11.424993 11.467208 10.398923 9.160047 31 C 8.941151 10.082204 10.179483 9.159733 7.891869 32 H 8.018135 8.471281 8.183237 7.399663 6.885442 33 H 9.083755 10.056182 10.119574 9.224163 8.159482 34 H 5.164909 6.049802 5.881155 4.765428 3.585571 35 H 6.797231 8.069103 8.395334 7.546508 6.170295 36 H 2.925416 4.245397 5.260436 5.277688 4.281522 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335576 9.140758 8.776174 7.516128 6.523513 42 H 11.936926 12.950535 12.805815 11.622179 10.488539 43 H 11.010290 12.182484 12.310671 11.291779 10.020964 44 H 7.008326 8.169261 8.490640 7.734499 6.499904 45 H 5.359758 6.452227 6.740460 6.028814 4.845797 46 H 6.428545 7.414056 7.283391 6.127384 4.895900 47 H 6.782579 7.935656 8.076662 7.110059 5.797926 48 H 7.827485 8.928387 8.918402 7.807370 6.525345 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476035 6.264509 7.038953 7.092958 33 H 3.034793 3.512285 3.880238 3.869219 3.431276 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741191 4.020845 4.968499 5.019572 4.063755 36 H 7.287584 8.329536 9.607635 10.007333 9.163348 37 H 8.326117 9.169424 10.532904 11.146684 10.470435 38 H 10.063562 10.683278 12.069447 12.867077 12.364925 39 H 8.202676 8.286491 9.589960 10.701457 10.643112 40 H 5.939776 6.211888 7.563681 8.552697 8.362254 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741300 3.983139 4.909238 4.960303 4.027792 45 H 3.456949 4.471115 5.687872 6.111807 5.415213 46 H 3.349251 3.698025 4.806166 5.522572 5.295061 47 H 4.008992 4.733382 5.660670 5.994464 5.439582 48 H 2.668671 3.179042 3.942079 4.286194 3.917005 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978153 4.163942 0.000000 34 H 4.435483 4.928636 4.897657 0.000000 35 H 2.794235 7.125438 4.732068 3.525414 0.000000 36 H 7.802129 8.839853 8.525059 5.301016 5.200430 37 H 9.088659 8.481738 9.249793 5.693094 6.803284 38 H 11.008788 9.237531 10.896752 7.073196 8.938341 39 H 9.476044 7.437486 9.508680 5.044901 8.090180 40 H 7.150017 6.496024 7.571602 2.796090 5.628841 41 H 3.371672 5.128916 4.093400 3.183356 4.515382 42 H 3.388312 7.799572 4.631032 6.936517 6.026703 43 H 2.134222 7.888150 3.953950 6.557564 4.531532 44 H 2.794354 5.163904 2.704166 3.625314 2.586075 45 H 4.097226 4.597397 3.802840 2.518757 3.093424 46 H 4.291469 7.307736 6.166829 2.638709 3.062679 47 H 4.444623 8.538645 6.761853 3.911816 2.516201 48 H 3.115903 7.775867 5.644766 3.736527 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307177 0.000000 38 H 4.710542 2.465336 0.000000 39 H 6.291964 4.959199 4.300407 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262572 8.872421 10.181849 7.468390 5.552241 42 H 11.069565 12.229796 13.941323 11.687593 9.578399 43 H 9.649595 11.089930 13.089016 11.590431 9.267705 44 H 5.959316 7.005694 8.971315 8.263956 6.072720 45 H 4.826643 5.466987 7.273218 6.602123 4.537988 46 H 5.805926 6.864297 8.441844 6.355409 4.010045 47 H 5.389038 6.971804 8.869957 7.526436 5.130900 48 H 6.710897 8.106940 9.920524 8.073321 5.681915 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476713 5.957378 4.500021 0.000000 45 H 4.551776 7.167040 6.063528 1.778651 0.000000 46 H 3.526544 6.486302 6.131791 4.755637 4.373538 47 H 4.898587 6.915769 6.024329 4.920832 4.846718 48 H 3.518227 5.189464 4.628741 4.444698 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722635 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461926748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3344. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3493 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3344. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000032 -0.000003711 -0.000001723 2 9 -0.000001079 -0.000001568 -0.000000364 3 9 0.000001541 0.000003788 0.000001310 4 8 0.000000576 0.000001149 0.000000318 5 7 -0.000002358 0.000000838 0.000001280 6 7 -0.000002666 0.000001802 0.000001545 7 7 -0.000003632 0.000002795 0.000002494 8 7 0.000000754 -0.000001207 -0.000000665 9 7 0.000001253 0.000001238 0.000000267 10 6 -0.000003112 0.000002624 0.000002349 11 6 -0.000003062 0.000001530 0.000001540 12 6 -0.000001616 -0.000000091 0.000000480 13 6 0.000000124 -0.000000193 0.000000013 14 6 0.000000676 -0.000001250 -0.000000880 15 6 0.000002334 -0.000000987 -0.000001275 16 6 0.000000464 -0.000001909 -0.000001042 17 6 0.000000051 -0.000003393 -0.000001547 18 6 0.000000473 -0.000001880 -0.000001175 19 6 0.000000914 0.000000803 -0.000000083 20 6 0.000000500 -0.000001251 -0.000000737 21 6 -0.000000088 -0.000001914 -0.000000863 22 6 0.000000034 -0.000001281 -0.000000607 23 6 0.000001006 -0.000000009 -0.000000248 24 6 0.000001517 0.000000760 -0.000000185 25 6 0.000001367 0.000000080 -0.000000432 26 6 0.000000156 0.000000675 0.000000248 27 6 0.000000760 0.000001972 0.000000681 28 6 0.000001065 0.000002408 0.000000754 29 6 0.000000334 0.000001671 0.000000700 30 6 -0.000000304 0.000000308 0.000000216 31 6 -0.000000324 -0.000000233 -0.000000016 32 1 -0.000003473 0.000003590 0.000002828 33 1 -0.000003079 0.000001102 0.000001505 34 1 0.000000608 0.000000702 0.000000153 35 1 0.000000258 -0.000002108 -0.000001078 36 1 -0.000000171 -0.000004218 -0.000001912 37 1 -0.000000637 -0.000003018 -0.000001204 38 1 -0.000000378 -0.000001849 -0.000000728 39 1 0.000002097 0.000001817 0.000000162 40 1 0.000001807 0.000000637 -0.000000255 41 1 0.000001222 0.000002614 0.000000843 42 1 0.000000523 0.000002095 0.000000799 43 1 -0.000000711 -0.000000384 0.000000046 44 1 -0.000002258 -0.000001105 0.000000223 45 1 -0.000001931 -0.000000736 0.000000242 46 1 0.000002932 -0.000000175 -0.000000985 47 1 0.000002981 -0.000001901 -0.000001849 48 1 0.000002583 -0.000000627 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004218 RMS 0.000001584 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 0.000000039 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 2.86D-11 DEPred=-2.27D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.05703140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 -0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 -0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.037235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962885 7.941645 6.658585 2 9 0 -2.021691 10.798238 2.891793 3 9 0 2.340142 9.548746 -0.065750 4 8 0 1.107772 8.410794 4.429549 5 7 0 1.137141 11.162237 5.060787 6 7 0 2.176266 10.890388 5.875289 7 7 0 2.718785 12.534248 4.423066 8 7 0 -0.480999 7.355521 6.489423 9 7 0 3.709343 4.232380 12.048027 10 6 0 3.097602 11.737378 5.457415 11 6 0 1.480010 12.138095 4.199636 12 6 0 -0.086305 10.389858 5.134539 13 6 0 -0.045584 9.171304 4.177166 14 6 0 -1.328662 8.303239 4.362004 15 6 0 -1.298347 7.074221 3.443591 16 6 0 -1.460462 7.856826 5.794843 17 6 0 -2.194803 7.253633 8.031953 18 6 0 -0.875208 7.013566 7.768233 19 6 0 2.936705 4.705309 11.327140 20 6 0 0.108121 6.427776 8.697543 21 6 0 -0.141889 6.379936 10.075009 22 6 0 0.780122 5.813291 10.940729 23 6 0 1.975537 5.292002 10.432140 24 6 0 2.241599 5.342776 9.059781 25 6 0 1.310178 5.908493 8.201749 26 6 0 0.055290 9.666599 2.739412 27 6 0 1.169638 9.361762 1.958926 28 6 0 1.256975 9.855259 0.666157 29 6 0 0.273909 10.652391 0.102191 30 6 0 -0.842609 10.962913 0.872035 31 6 0 -0.929581 10.468189 2.162365 32 1 0 4.074055 11.786644 5.917617 33 1 0 0.802460 12.521181 3.448703 34 1 0 0.991272 7.990999 5.300416 35 1 0 -2.195765 8.921236 4.114663 36 1 0 -2.751501 7.047804 8.933987 37 1 0 -1.055167 6.803853 10.478655 38 1 0 0.585942 5.779293 12.006698 39 1 0 3.170580 4.938237 8.674165 40 1 0 1.505587 5.945799 7.136354 41 1 0 1.963360 8.748333 2.365242 42 1 0 0.385673 11.017540 -0.911554 43 1 0 -1.644739 11.582306 0.488388 44 1 0 -0.932455 11.037362 4.898136 45 1 0 -0.174710 10.048365 6.167509 46 1 0 -0.408020 6.477760 3.652713 47 1 0 -2.184049 6.456679 3.607620 48 1 0 -1.277992 7.380605 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820237 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664649 4.225886 4.798061 0.000000 5 N 5.453017 3.849059 5.507445 2.823077 0.000000 6 N 5.976580 5.150978 6.092848 3.062715 1.347996 7 N 7.640087 5.275475 5.404263 4.426994 2.188767 8 N 2.555761 5.212386 7.465880 2.807289 4.376125 9 N 9.344698 12.640881 13.299701 9.070200 10.171562 10 C 7.251201 5.802721 5.989091 4.010248 2.081227 11 C 6.587559 3.970841 5.063405 3.752891 1.345897 12 C 4.073227 2.990385 5.799838 2.416510 1.448734 13 C 4.022456 2.864279 4.882263 1.404387 2.478596 14 C 2.841781 2.977722 5.883572 2.439742 3.839578 15 C 3.722808 3.833537 5.628264 2.923687 5.025813 16 C 1.735085 4.170681 7.187053 2.960867 4.267567 17 C 1.717396 6.246233 9.560652 5.022284 5.933537 18 C 2.539891 6.278362 8.839508 4.126895 5.347082 19 C 8.189898 11.526688 12.394059 8.040670 9.175920 20 C 3.985000 7.572567 9.566487 4.811178 6.058052 21 C 4.697756 8.640234 10.910400 6.128397 7.046186 22 C 6.072623 9.873460 11.727313 7.017823 7.956909 23 C 6.756356 10.156441 11.333953 6.819896 8.000875 24 C 6.293372 9.272636 10.048642 5.668981 7.146881 25 C 4.977362 7.950257 9.091964 4.531222 6.123513 26 C 5.238776 2.370164 3.619858 2.354003 2.965825 27 C 6.417264 3.621917 2.346136 2.648046 3.586685 28 C 7.574848 4.073366 1.342718 4.033839 4.586428 29 C 7.798159 3.615651 2.348522 4.944301 5.058932 30 C 6.863512 2.344520 3.606829 4.793037 4.637326 31 C 5.543802 1.354142 4.062138 3.677473 3.626831 32 H 8.053047 6.876822 6.619314 4.733872 3.122419 33 H 6.741907 3.354775 4.852960 4.236809 2.134843 34 H 4.181198 4.770744 5.748196 0.973760 3.183622 35 H 2.831892 2.246964 6.200329 3.357537 4.126197 36 H 2.453791 7.148880 10.638365 6.086188 6.859430 37 H 4.418924 8.628427 11.412582 6.622102 7.290749 38 H 6.772906 10.727117 12.768320 8.038052 8.804861 39 H 7.120563 9.733196 9.916276 5.859232 7.478606 40 H 4.917206 7.348752 8.096173 3.682560 5.626274 41 H 6.584181 4.512206 2.586957 2.259940 3.711541 42 H 8.830683 4.506544 2.587024 5.986980 6.021171 43 H 7.284453 2.556015 4.507962 5.759128 5.368627 44 H 4.099426 2.295436 6.129113 3.358713 2.079730 45 H 3.528930 3.834574 6.740001 2.710517 2.046093 46 H 4.207798 4.674341 5.550704 2.576377 5.129768 47 H 3.481393 4.403169 6.597183 3.915382 5.940057 48 H 4.618334 3.532673 4.883505 3.300185 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464695 6.428660 0.000000 9 N 9.207719 11.315576 7.629618 0.000000 10 C 1.319421 1.359553 5.750835 10.006767 0.000000 11 C 2.202126 1.319630 5.653468 11.360788 2.087867 12 C 2.432790 3.601824 3.346445 10.005889 3.472366 13 C 3.282603 4.360229 2.972068 10.022121 4.254808 14 C 4.611712 5.855510 2.478429 10.051286 5.708332 15 C 5.705191 6.848986 3.166113 10.353228 6.717506 16 C 4.736535 6.420760 1.301190 8.886271 5.995706 17 C 6.081400 8.065501 2.308009 7.753436 7.398768 18 C 5.284362 7.388157 1.381192 6.860739 6.590714 19 C 8.279864 10.440594 6.489054 1.157718 9.161307 20 C 5.670736 7.897831 2.466489 5.386494 6.901254 21 C 6.584502 8.831958 3.731379 4.830817 7.779374 22 C 7.306491 9.560837 4.876784 3.507952 8.398348 23 C 7.221295 9.439890 5.083080 2.596146 8.218868 24 C 6.396973 8.569954 4.250933 3.509539 7.389230 25 C 5.566130 7.756497 2.869541 4.833136 6.685967 26 C 3.978683 4.260552 4.437485 11.381264 4.575077 27 C 4.322950 4.305405 5.222548 11.599596 4.647583 28 C 5.389957 4.840272 6.571124 12.929727 5.466848 29 C 6.083112 5.309309 7.227445 13.990059 6.150517 30 C 5.843921 5.269008 6.685738 13.817495 6.095144 31 C 4.859048 4.763397 5.349145 12.575025 5.355969 32 H 2.099207 2.151593 6.380465 9.735596 1.080589 33 H 3.230348 2.149850 6.130032 12.292378 3.149119 34 H 3.184517 4.939146 1.996285 8.188125 4.300771 35 H 5.108034 6.107517 3.321350 10.945042 6.144378 36 H 6.957296 8.965128 3.350487 7.704957 8.263817 37 H 6.952187 9.151519 4.067921 5.637018 8.173005 38 H 8.139202 10.377376 5.836367 3.485726 9.203278 39 H 6.652102 8.716384 4.893914 3.488760 7.522042 40 H 5.146751 7.227824 2.520389 5.649502 6.236644 41 H 4.117543 4.374753 4.992363 10.825831 4.447745 42 H 7.020230 6.016808 8.302768 15.001197 6.959633 43 H 6.640597 5.952161 7.431852 14.707579 6.870595 44 H 3.261989 3.974659 4.036330 10.907567 4.128459 45 H 2.514256 4.194641 2.729259 9.137399 3.750337 46 H 5.575810 6.859402 2.970305 9.616429 6.573425 47 H 6.619096 7.851088 3.465989 10.531859 7.694372 48 H 6.029976 6.829787 4.171025 11.311917 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336134 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825262 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956444 2.519248 1.506547 2.483372 17 C 7.214490 4.762003 4.812067 3.914128 4.678556 18 C 6.674035 4.354086 4.270817 3.670324 4.345716 19 C 10.400460 8.933140 8.942107 8.924773 9.257307 20 C 7.397364 5.332063 5.290026 4.937469 5.477230 21 C 8.384925 6.363239 6.525762 6.143773 6.767210 22 C 9.270131 7.443621 7.596303 7.343462 7.881437 23 C 9.271389 7.635700 7.632733 7.538689 7.920507 24 C 8.389124 6.804389 6.612773 6.601532 6.860810 25 C 7.406328 5.607190 5.355492 5.238504 5.550080 26 C 3.204742 2.505950 1.524018 2.531182 3.008093 27 C 3.581220 3.566356 2.536460 3.624467 3.678046 28 C 4.212666 4.696449 3.806788 4.770070 4.688068 29 C 4.522283 5.052049 4.347541 5.121792 5.142008 30 C 4.224753 4.366844 3.843046 4.414748 4.684285 31 C 3.570041 3.090480 2.553974 3.112023 3.646443 32 H 3.131142 4.457894 5.180791 6.613879 7.562435 33 H 1.081539 2.859105 3.531503 4.813194 5.838046 34 H 4.318447 2.634998 1.931290 2.521944 3.087172 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138232 5.719126 5.870144 4.950113 5.679507 37 H 8.620170 6.508279 6.806823 6.303679 7.044455 38 H 10.108607 8.302758 8.556058 8.275105 8.863079 39 H 8.643922 7.270243 6.963158 7.082454 7.203654 40 H 6.853430 5.127479 4.644008 4.613839 4.771989 41 H 3.884472 3.816378 2.738217 3.875897 3.821546 42 H 5.345791 6.096883 5.430436 6.173879 6.111708 43 H 4.883269 5.043547 4.687996 5.084986 5.401485 44 H 2.742170 1.091383 2.188266 2.814223 4.237459 45 H 3.313245 1.091540 2.178847 2.763497 4.186623 46 H 5.991926 4.195690 2.767958 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787557 4.240165 2.810762 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737793 6.609432 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972972 4.402924 3.774322 2.455155 2.420963 23 C 6.315769 5.196214 4.264613 1.438428 2.790350 24 C 5.539452 4.938570 3.764853 2.455697 2.420779 25 C 4.155195 3.758075 2.486973 3.723078 1.400146 26 C 3.861146 6.236691 5.761377 10.327924 6.781747 27 C 4.888407 7.255710 6.591167 10.609831 7.425905 28 C 6.138535 8.540385 7.941090 11.958262 8.807421 29 C 6.574916 8.973696 8.563278 12.979127 9.578879 30 C 5.853508 8.176284 7.947072 12.757352 9.094500 31 C 4.505102 6.810743 6.585069 11.495740 7.753084 32 H 6.788919 8.019799 7.120552 8.983417 7.223163 33 H 5.690466 7.598475 7.197690 11.301000 8.072299 34 H 2.504687 4.260995 3.244880 7.134555 3.842408 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489344 1.079789 2.209215 6.600768 2.935605 37 H 4.817791 2.736315 2.724472 4.588993 2.160332 38 H 6.862292 5.069992 4.650051 2.672326 3.405782 39 H 6.185079 5.878846 4.636389 2.673430 3.405573 40 H 3.774801 4.025596 2.684694 4.598869 2.150006 41 H 4.927424 7.185824 6.345014 9.879729 6.994636 42 H 7.640293 10.040526 9.641594 14.004915 10.652592 43 H 6.486264 8.714663 8.629120 13.629426 9.850478 44 H 3.346444 5.072567 4.942841 9.818217 6.063545 45 H 2.568050 3.920134 3.501860 8.053008 4.426029 46 H 2.756479 4.792944 4.176465 8.557195 5.071411 47 H 2.695910 4.495550 4.397032 9.427640 5.582311 48 H 3.437556 5.712112 5.400470 10.232212 6.522816 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407205 1.399794 0.000000 24 C 2.790592 2.428017 1.398833 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040648 9.090378 9.055524 7.963822 6.747980 27 C 8.745410 9.665204 9.434394 8.229429 7.135661 28 C 10.127250 11.051322 10.803428 9.580444 8.506758 29 C 10.857433 11.880532 11.761681 10.597275 9.443583 30 C 10.304825 11.424993 11.467205 10.398917 9.160042 31 C 8.941153 10.082204 10.179479 9.159727 7.891863 32 H 8.018140 8.471280 8.183218 7.399630 6.885414 33 H 9.083755 10.056179 10.119562 9.224143 8.159465 34 H 5.164912 6.049804 5.881153 4.765421 3.585564 35 H 6.797230 8.069101 8.395333 7.546507 6.170294 36 H 2.925415 4.245397 5.260436 5.277688 4.281523 37 H 1.084764 2.136121 3.387186 3.875128 3.403062 38 H 2.149868 1.084044 2.155843 3.408235 3.875416 39 H 3.874702 3.408419 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335580 9.140760 8.776173 7.516122 6.523508 42 H 11.936928 12.950537 12.805813 11.622174 10.488534 43 H 11.010291 12.182484 12.310667 11.291773 10.020959 44 H 7.008326 8.169257 8.490629 7.734483 6.499889 45 H 5.359758 6.452223 6.740448 6.028794 4.845778 46 H 6.428552 7.414066 7.283405 6.127402 4.895916 47 H 6.782583 7.935663 8.076676 7.110078 5.797943 48 H 7.827490 8.928393 8.918412 7.807383 6.525356 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544912 5.476032 6.264505 7.038950 7.092956 33 H 3.034797 3.512290 3.880243 3.869223 3.431279 34 H 3.200381 3.616125 5.002241 5.883805 5.639676 35 H 2.741192 4.020846 4.968501 5.019573 4.063756 36 H 7.287587 8.329539 9.607637 10.007336 9.163352 37 H 8.326122 9.169430 10.532910 11.146689 10.470440 38 H 10.063565 10.683282 12.069451 12.867079 12.364926 39 H 8.202666 8.286482 9.589952 10.701448 10.643103 40 H 5.939766 6.211878 7.563672 8.552689 8.362246 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349250 3.698025 4.806165 5.522570 5.295058 47 H 4.008991 4.733383 5.660670 5.994463 5.439580 48 H 2.668671 3.179044 3.942080 4.286193 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393483 0.000000 33 H 2.978156 4.163942 0.000000 34 H 4.435483 4.928631 4.897656 0.000000 35 H 2.794235 7.125436 4.732067 3.525415 0.000000 36 H 7.802134 8.839870 8.525071 5.301019 5.200430 37 H 9.088664 8.481756 9.249802 5.693100 6.803283 38 H 11.008790 9.237537 10.896752 7.073200 8.938339 39 H 9.476034 7.437439 9.508653 5.044891 8.090179 40 H 7.150009 6.495984 7.571579 2.796074 5.628841 41 H 3.371672 5.128912 4.093405 3.183356 4.515384 42 H 3.388312 7.799568 4.631036 6.936517 6.026704 43 H 2.134223 7.888149 3.953952 6.557564 4.531533 44 H 2.794353 5.163904 2.704164 3.625311 2.586073 45 H 4.097226 4.597397 3.802839 2.518754 3.093422 46 H 4.291467 7.307737 6.166832 2.638718 3.062679 47 H 4.444621 8.538646 6.761854 3.911822 2.516201 48 H 3.115900 7.775867 5.644768 3.736533 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307175 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291965 4.959198 4.300407 0.000000 40 H 4.750652 4.297057 4.959206 2.480372 0.000000 41 H 8.262574 8.872428 10.181854 7.468381 5.552230 42 H 11.069568 12.229801 13.941326 11.687585 9.578392 43 H 9.649600 11.089934 13.089017 11.590422 9.267698 44 H 5.959329 7.005701 8.971314 8.263935 6.072700 45 H 4.826657 5.466996 7.273218 6.602098 4.537963 46 H 5.805920 6.864300 8.441853 6.355429 4.010066 47 H 5.389027 6.971802 8.869961 7.526460 5.130924 48 H 6.710892 8.106941 9.920530 8.073336 5.681929 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500021 0.000000 45 H 4.551776 7.167039 6.063528 1.778651 0.000000 46 H 3.526546 6.486300 6.131788 4.755637 4.373540 47 H 4.898589 6.915768 6.024327 4.920831 4.846718 48 H 3.518230 5.189463 4.628737 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363024 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9462626616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2397 624. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000081 -0.000003685 -0.000001720 2 9 -0.000001097 -0.000001566 -0.000000340 3 9 0.000001505 0.000003795 0.000001342 4 8 0.000000571 0.000001146 0.000000357 5 7 -0.000002489 0.000000778 0.000001236 6 7 -0.000002640 0.000001821 0.000001658 7 7 -0.000003661 0.000002796 0.000002472 8 7 0.000000701 -0.000001236 -0.000000817 9 7 0.000001218 0.000001231 0.000000225 10 6 -0.000003070 0.000002642 0.000002303 11 6 -0.000002969 0.000001589 0.000001513 12 6 -0.000001713 -0.000000082 0.000000493 13 6 0.000000177 -0.000000183 0.000000123 14 6 0.000000683 -0.000001304 -0.000000820 15 6 0.000002386 -0.000001005 -0.000001290 16 6 0.000000425 -0.000001866 -0.000001031 17 6 0.000000024 -0.000003363 -0.000001520 18 6 0.000000384 -0.000001864 -0.000001156 19 6 0.000001092 0.000000717 0.000000096 20 6 0.000000509 -0.000001252 -0.000000779 21 6 -0.000000048 -0.000001920 -0.000000712 22 6 -0.000000082 -0.000001215 -0.000000566 23 6 0.000000896 0.000000050 -0.000000288 24 6 0.000001498 0.000000775 -0.000000370 25 6 0.000001484 -0.000000007 -0.000000445 26 6 0.000000112 0.000000684 0.000000261 27 6 0.000000800 0.000001958 0.000000669 28 6 0.000001084 0.000002445 0.000000644 29 6 0.000000309 0.000001669 0.000000743 30 6 -0.000000264 0.000000286 0.000000206 31 6 -0.000000316 -0.000000209 -0.000000094 32 1 -0.000003477 0.000003594 0.000002840 33 1 -0.000003062 0.000001075 0.000001510 34 1 0.000000597 0.000000708 0.000000095 35 1 0.000000244 -0.000002124 -0.000001091 36 1 -0.000000176 -0.000004223 -0.000001892 37 1 -0.000000638 -0.000002982 -0.000001204 38 1 -0.000000352 -0.000001831 -0.000000750 39 1 0.000002094 0.000001783 0.000000172 40 1 0.000001794 0.000000621 -0.000000260 41 1 0.000001231 0.000002613 0.000000857 42 1 0.000000523 0.000002083 0.000000816 43 1 -0.000000713 -0.000000400 0.000000052 44 1 -0.000002208 -0.000001133 0.000000245 45 1 -0.000001922 -0.000000725 0.000000201 46 1 0.000002908 -0.000000153 -0.000000994 47 1 0.000002984 -0.000001901 -0.000001848 48 1 0.000002584 -0.000000632 -0.000001140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004223 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000050 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -1.59D-11 DEPred=-3.04D-12 R= 5.24D+00 Trust test= 5.24D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.86418814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635491D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 -0.00000 0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 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1.91394 0.00000 0.00000 0.00000 0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 0.00000 0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 -0.00000 0.00000 0.00000 0.00000 1.93152 A19 1.91840 0.00000 0.00000 -0.00000 -0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 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0.02514 -0.00000 0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.313686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.941679 6.658598 2 9 0 -2.021697 10.798222 2.891781 3 9 0 2.340156 9.548750 -0.065742 4 8 0 1.107779 8.410812 4.429561 5 7 0 1.137125 11.162256 5.060785 6 7 0 2.176245 10.890423 5.875297 7 7 0 2.718763 12.534273 4.423062 8 7 0 -0.480996 7.355515 6.489422 9 7 0 3.709331 4.232327 12.048011 10 6 0 3.097579 11.737415 5.457422 11 6 0 1.479993 12.138108 4.199626 12 6 0 -0.086317 10.389869 5.134535 13 6 0 -0.045582 9.171311 4.177169 14 6 0 -1.328655 8.303237 4.362005 15 6 0 -1.298325 7.074215 3.443599 16 6 0 -1.460456 7.856831 5.794846 17 6 0 -2.194792 7.253664 8.031965 18 6 0 -0.875202 7.013574 7.768238 19 6 0 2.936695 4.705268 11.327128 20 6 0 0.108123 6.427773 8.697544 21 6 0 -0.141870 6.379961 10.075014 22 6 0 0.780137 5.813304 10.940730 23 6 0 1.975532 5.291974 10.432132 24 6 0 2.241577 5.342720 9.059769 25 6 0 1.310160 5.908450 8.201741 26 6 0 0.055294 9.666600 2.739412 27 6 0 1.169646 9.361768 1.958931 28 6 0 1.256984 9.855258 0.666160 29 6 0 0.273913 10.652380 0.102187 30 6 0 -0.842610 10.962897 0.872026 31 6 0 -0.929582 10.468178 2.162358 32 1 0 4.074027 11.786693 5.917632 33 1 0 0.802446 12.521181 3.448685 34 1 0 0.991274 7.991009 5.300423 35 1 0 -2.195761 8.921226 4.114657 36 1 0 -2.751486 7.047846 8.934004 37 1 0 -1.055131 6.803911 10.478665 38 1 0 0.585971 5.779327 12.006702 39 1 0 3.170542 4.938150 8.674147 40 1 0 1.505556 5.945735 7.136343 41 1 0 1.963372 8.748346 2.365253 42 1 0 0.385677 11.017524 -0.911559 43 1 0 -1.644744 11.582281 0.488373 44 1 0 -0.932470 11.037366 4.898125 45 1 0 -0.174724 10.048381 6.167507 46 1 0 -0.407993 6.477763 3.652726 47 1 0 -2.184022 6.456665 3.607628 48 1 0 -1.277970 7.380594 2.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820224 0.000000 3 F 8.713296 5.416076 0.000000 4 O 4.664643 4.225886 4.798062 0.000000 5 N 5.452990 3.849060 5.507446 2.823075 0.000000 6 N 5.976552 5.150980 6.092856 3.062719 1.347996 7 N 7.640060 5.275477 5.404263 4.426991 2.188767 8 N 2.555761 5.212391 7.465879 2.807292 4.376140 9 N 9.344697 12.640894 13.299699 9.070204 10.171602 10 C 7.251173 5.802722 5.989097 4.010249 2.081228 11 C 6.587534 3.970842 5.063400 3.752886 1.345897 12 C 4.073202 2.990384 5.799839 2.416510 1.448734 13 C 4.022446 2.864279 4.882263 1.404386 2.478596 14 C 2.841782 2.977721 5.883572 2.439743 3.839578 15 C 3.722825 3.833536 5.628262 2.923687 5.025812 16 C 1.735085 4.170679 7.187053 2.960866 4.267565 17 C 1.717396 6.246227 9.560650 5.022278 5.933521 18 C 2.539891 6.278363 8.839506 4.126893 5.347085 19 C 8.189898 11.526700 12.394057 8.040673 9.175957 20 C 3.985000 7.572572 9.566485 4.811178 6.058068 21 C 4.697757 8.640233 10.910390 6.128386 7.046181 22 C 6.072623 9.873463 11.727303 7.017815 7.956914 23 C 6.756355 10.156451 11.333951 6.819898 8.000906 24 C 6.293370 9.272653 10.048649 5.668996 7.146935 25 C 4.977360 7.950272 9.091972 4.531238 6.123563 26 C 5.238769 2.370164 3.619858 2.354003 2.965825 27 C 6.417260 3.621917 2.346136 2.648048 3.586686 28 C 7.574845 4.073367 1.342717 4.033841 4.586430 29 C 7.798154 3.615651 2.348522 4.944302 5.058933 30 C 6.863504 2.344520 3.606829 4.793038 4.637327 31 C 5.543793 1.354142 4.062138 3.677473 3.626831 32 H 8.053019 6.876824 6.619325 4.733874 3.122419 33 H 6.741884 3.354775 4.852947 4.236801 2.134843 34 H 4.181190 4.770744 5.748196 0.973760 3.183631 35 H 2.831891 2.246962 6.200328 3.357538 4.126197 36 H 2.453792 7.148872 10.638363 6.086182 6.859409 37 H 4.418926 8.628418 11.412565 6.622082 7.290719 38 H 6.772907 10.727117 12.768305 8.038039 8.804854 39 H 7.120561 9.733219 9.916291 5.859256 7.478680 40 H 4.917202 7.348772 8.096190 3.682594 5.626347 41 H 6.584178 4.512205 2.586957 2.259941 3.711542 42 H 8.830679 4.506544 2.587024 5.986981 6.021173 43 H 7.284444 2.556015 4.507962 5.759128 5.368628 44 H 4.099400 2.295436 6.129114 3.358713 2.079730 45 H 3.528900 3.834573 6.740003 2.710517 2.046094 46 H 4.207817 4.674339 5.550701 2.576376 5.129766 47 H 3.481420 4.403169 6.597182 3.915381 5.940056 48 H 4.618348 3.532672 4.883505 3.300187 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464713 6.428673 0.000000 9 N 9.207768 11.315625 7.629617 0.000000 10 C 1.319421 1.359553 5.750850 10.006820 0.000000 11 C 2.202126 1.319630 5.653481 11.360830 2.087867 12 C 2.432790 3.601824 3.346461 10.005919 3.472366 13 C 3.282606 4.360227 2.972073 10.022130 4.254809 14 C 4.611714 5.855509 2.478428 10.051283 5.708333 15 C 5.705194 6.848984 3.166101 10.353205 6.717507 16 C 4.736534 6.420758 1.301190 8.886270 5.995705 17 C 6.081381 8.065484 2.308009 7.753435 7.398749 18 C 5.284365 7.388159 1.381191 6.860739 6.590716 19 C 8.279908 10.440639 6.489054 1.157718 9.161355 20 C 5.670754 7.897846 2.466489 5.386493 6.901271 21 C 6.584492 8.831950 3.731378 4.830817 7.779364 22 C 7.306494 9.560841 4.876783 3.507953 8.398351 23 C 7.221334 9.439926 5.083079 2.596146 8.218908 24 C 6.397041 8.570017 4.250933 3.509539 7.389301 25 C 5.566193 7.756553 2.869542 4.833136 6.686030 26 C 3.978687 4.260551 4.437488 11.381271 4.575079 27 C 4.322957 4.305403 5.222549 11.599599 4.647587 28 C 5.389965 4.840272 6.571124 12.929729 5.466854 29 C 6.083119 5.309310 7.227446 13.990064 6.150523 30 C 5.843926 5.269010 6.685740 13.817503 6.095148 31 C 4.859051 4.763397 5.349149 12.575035 5.355972 32 H 2.099207 2.151594 6.380480 9.735656 1.080589 33 H 3.230347 2.149850 6.130042 12.292416 3.149119 34 H 3.184531 4.939152 1.996285 8.188130 4.300782 35 H 5.108035 6.107517 3.321352 10.945044 6.144378 36 H 6.957271 8.965105 3.350487 7.704956 8.263791 37 H 6.952149 9.151484 4.067918 5.637019 8.172965 38 H 8.139189 10.377364 5.836366 3.485727 9.203264 39 H 6.652198 8.716473 4.893915 3.488759 7.522144 40 H 5.146844 7.227904 2.520392 5.649502 6.236736 41 H 4.117551 4.374751 4.992363 10.825830 4.447749 42 H 7.020236 6.016810 8.302769 15.001201 6.959639 43 H 6.640600 5.952164 7.431854 14.707589 6.870599 44 H 3.261988 3.974659 4.036346 10.907600 4.128459 45 H 2.514255 4.194641 2.729279 9.137434 3.750337 46 H 5.575812 6.859397 2.970290 9.616400 6.573424 47 H 6.619098 7.851086 3.465972 10.531826 7.694372 48 H 6.029980 6.829786 4.171015 11.311895 6.892294 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336131 1.550192 0.000000 14 C 4.756165 2.548380 1.560126 0.000000 15 C 5.825259 3.914306 2.550549 1.534563 0.000000 16 C 5.433259 2.956443 2.519248 1.506547 2.483372 17 C 7.214476 4.761990 4.812061 3.914128 4.678564 18 C 6.674038 4.354090 4.270816 3.670322 4.345712 19 C 10.400499 8.933168 8.942115 8.924770 9.257286 20 C 7.397379 5.332077 5.290030 4.937468 5.477219 21 C 8.384919 6.363236 6.525755 6.143770 6.767204 22 C 9.270136 7.443627 7.596300 7.343459 7.881426 23 C 9.271421 7.635724 7.632740 7.538686 7.920488 24 C 8.389177 6.804430 6.612790 6.601530 6.860784 25 C 7.406376 5.607229 5.355509 5.238503 5.550056 26 C 3.204737 2.505950 1.524018 2.531182 3.008093 27 C 3.581214 3.566357 2.536460 3.624467 3.678045 28 C 4.212662 4.696450 3.806789 4.770070 4.688067 29 C 4.522280 5.052050 4.347542 5.121792 5.142006 30 C 4.224752 4.366844 3.843047 4.414747 4.684283 31 C 3.570039 3.090480 2.553975 3.112022 3.646442 32 H 3.131142 4.457894 5.180793 6.613881 7.562437 33 H 1.081539 2.859105 3.531497 4.813190 5.838039 34 H 4.318452 2.635005 1.931290 2.521941 3.087163 35 H 4.885357 2.765288 2.165576 1.093144 2.160361 36 H 8.138213 5.719109 5.870136 4.950114 5.679518 37 H 8.620142 6.508258 6.806808 6.303675 7.044456 38 H 10.108601 8.302755 8.556051 8.275101 8.863072 39 H 8.643997 7.270297 6.963183 7.082453 7.203623 40 H 6.853499 5.127536 4.644037 4.613839 4.771957 41 H 3.884465 3.816379 2.738217 3.875897 3.821545 42 H 5.345788 6.096884 5.430437 6.173879 6.111706 43 H 4.883269 5.043547 4.687997 5.084985 5.401484 44 H 2.742172 1.091383 2.188267 2.814223 4.237460 45 H 3.313246 1.091540 2.178847 2.763498 4.186623 46 H 5.991919 4.195689 2.767956 2.164035 1.091870 47 H 6.786328 4.711890 3.502371 2.170383 1.092123 48 H 5.787553 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366936 0.000000 19 C 7.737792 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228777 0.000000 21 C 4.715893 3.025210 2.502091 3.721552 1.400788 22 C 5.972971 4.402925 3.774322 2.455156 2.420962 23 C 6.315768 5.196213 4.264613 1.438428 2.790350 24 C 5.539452 4.938568 3.764853 2.455698 2.420779 25 C 4.155195 3.758073 2.486972 3.723078 1.400146 26 C 3.861145 6.236687 5.761376 10.327931 6.781749 27 C 4.888407 7.255707 6.591165 10.609833 7.425905 28 C 6.138535 8.540382 7.941088 11.958263 8.807421 29 C 6.574915 8.973692 8.563276 12.979131 9.578880 30 C 5.853507 8.176279 7.947072 12.757360 9.094503 31 C 4.505101 6.810738 6.585069 11.495749 7.753088 32 H 6.788918 8.019779 7.120553 8.983471 7.223180 33 H 5.690462 7.598462 7.197692 11.301034 8.072312 34 H 2.504684 4.260988 3.244876 7.134559 3.842407 35 H 2.120529 4.257472 4.328009 9.804904 5.703336 36 H 3.489345 1.079789 2.209215 6.600767 2.935604 37 H 4.817789 2.736320 2.724473 4.588994 2.160332 38 H 6.862291 5.069994 4.650051 2.672326 3.405782 39 H 6.185080 5.878844 4.636388 2.673430 3.405574 40 H 3.774802 4.025592 2.684693 4.598869 2.150006 41 H 4.927424 7.185821 6.345012 9.879729 6.994635 42 H 7.640292 10.040523 9.641593 14.004918 10.652592 43 H 6.486262 8.714658 8.629120 13.629435 9.850481 44 H 3.346444 5.072555 4.942846 9.818247 6.063560 45 H 2.568049 3.920118 3.501866 8.053042 4.426047 46 H 2.756481 4.792954 4.176459 8.557168 5.071397 47 H 2.695910 4.495562 4.397025 9.427609 5.582294 48 H 3.437557 5.712119 5.400466 10.232192 6.522806 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428018 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387011 0.000000 26 C 8.040642 9.090374 9.055529 7.963836 6.747994 27 C 8.745402 9.665197 9.434395 8.229440 7.135673 28 C 10.127241 11.051315 10.803429 9.580454 8.506768 29 C 10.857427 11.880527 11.761684 10.597286 9.443593 30 C 10.304821 11.424991 11.467211 10.398930 9.160054 31 C 8.941149 10.082203 10.179487 9.159741 7.891877 32 H 8.018127 8.471281 8.183262 7.399709 6.885482 33 H 9.083752 10.056185 10.119590 9.224189 8.159506 34 H 5.164902 6.049797 5.881156 4.765436 3.585581 35 H 6.797231 8.069103 8.395334 7.546509 6.170296 36 H 2.925418 4.245398 5.260435 5.277684 4.281519 37 H 1.084764 2.136121 3.387187 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408236 3.875416 39 H 3.874703 3.408420 2.154937 1.084139 2.150737 40 H 3.396815 3.875194 3.392714 2.145909 1.083809 41 H 8.335569 9.140751 8.776172 7.516132 6.523518 42 H 11.936921 12.950532 12.805815 11.622184 10.488544 43 H 11.010288 12.182484 12.310674 11.291787 10.020971 44 H 7.008327 8.169267 8.490656 7.734523 6.499927 45 H 5.359757 6.452232 6.740478 6.028843 4.845825 46 H 6.428544 7.414052 7.283381 6.127370 4.895887 47 H 6.782577 7.935650 8.076648 7.110038 5.797906 48 H 7.827484 8.928383 8.918395 7.807360 6.525336 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386513 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381656 2.719439 2.393039 1.384654 32 H 5.544916 5.476039 6.264514 7.038958 7.092962 33 H 3.034787 3.512278 3.880231 3.869213 3.431272 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741191 4.020845 4.968500 5.019572 4.063754 36 H 7.287582 8.329535 9.607634 10.007332 9.163347 37 H 8.326108 9.169413 10.532894 11.146675 10.470428 38 H 10.063557 10.683270 12.069439 12.867070 12.364921 39 H 8.202687 8.286501 9.589969 10.701466 10.643123 40 H 5.939789 6.211901 7.563691 8.552707 8.362265 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983138 4.909238 4.960302 4.027791 45 H 3.456949 4.471116 5.687873 6.111807 5.415213 46 H 3.349247 3.698022 4.806162 5.522567 5.295055 47 H 4.008992 4.733383 5.660670 5.994463 5.439580 48 H 2.668672 3.179044 3.942080 4.286192 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393487 0.000000 33 H 2.978150 4.163943 0.000000 34 H 4.435483 4.928644 4.897657 0.000000 35 H 2.794234 7.125438 4.732065 3.525413 0.000000 36 H 7.802128 8.839842 8.525054 5.301012 5.200431 37 H 9.088652 8.481710 9.249778 5.693081 6.803283 38 H 11.008785 9.237519 10.896748 7.073188 8.938340 39 H 9.476055 7.437554 9.508716 5.044915 8.090182 40 H 7.150030 6.496083 7.571636 2.796111 5.628843 41 H 3.371672 5.128920 4.093392 3.183356 4.515383 42 H 3.388311 7.799577 4.631027 6.936517 6.026702 43 H 2.134222 7.888154 3.953949 6.557564 4.531531 44 H 2.794353 5.163903 2.704166 3.625317 2.586073 45 H 4.097226 4.597397 3.802840 2.518763 3.093421 46 H 4.291464 7.307739 6.166822 2.638706 3.062679 47 H 4.444622 8.538647 6.761849 3.911812 2.516202 48 H 3.115899 7.775872 5.644760 3.736526 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307185 0.000000 38 H 4.710545 2.465336 0.000000 39 H 6.291960 4.959199 4.300408 0.000000 40 H 4.750646 4.297057 4.959206 2.480372 0.000000 41 H 8.262571 8.872409 10.181839 7.468400 5.552254 42 H 11.069564 12.229787 13.941317 11.687601 9.578408 43 H 9.649594 11.089923 13.089013 11.590442 9.267715 44 H 5.959313 7.005685 8.971316 8.263987 6.072750 45 H 4.826636 5.466973 7.273217 6.602160 4.538027 46 H 5.805933 6.864299 8.441842 6.355390 4.010026 47 H 5.389044 6.971809 8.869954 7.526410 5.130873 48 H 6.710901 8.106941 9.920522 8.073308 5.681903 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551778 7.167040 6.063527 1.778651 0.000000 46 H 3.526542 6.486296 6.131785 4.755636 4.373539 47 H 4.898588 6.915768 6.024327 4.920832 4.846718 48 H 3.518231 5.189462 4.628736 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363025 0.0722634 0.0650262 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9458792816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000013 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2254 855. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 -0.000000201 -0.000003675 -0.000001731 2 9 -0.000001039 -0.000001511 -0.000000401 3 9 0.000001594 0.000003766 0.000001253 4 8 0.000000615 0.000001095 0.000000290 5 7 -0.000002314 0.000000967 0.000001339 6 7 -0.000002623 0.000001687 0.000001466 7 7 -0.000003349 0.000002744 0.000002378 8 7 0.000000656 -0.000001120 -0.000000502 9 7 0.000001162 0.000001318 0.000000213 10 6 -0.000003329 0.000002748 0.000002380 11 6 -0.000003169 0.000001454 0.000001838 12 6 -0.000001618 -0.000000357 0.000000354 13 6 -0.000000195 0.000000137 0.000000009 14 6 0.000000801 -0.000001290 -0.000000971 15 6 0.000002417 -0.000000979 -0.000001197 16 6 0.000000702 -0.000002001 -0.000000982 17 6 0.000000139 -0.000003415 -0.000001612 18 6 0.000000558 -0.000001939 -0.000001255 19 6 0.000001150 0.000000640 0.000000080 20 6 0.000000544 -0.000001267 -0.000000712 21 6 -0.000000064 -0.000001963 -0.000001173 22 6 0.000000096 -0.000001321 -0.000000667 23 6 0.000000887 0.000000067 -0.000000294 24 6 0.000001511 0.000000785 -0.000000102 25 6 0.000001140 0.000000223 -0.000000339 26 6 0.000000185 0.000000517 0.000000223 27 6 0.000000852 0.000001944 0.000000610 28 6 0.000000861 0.000002451 0.000000975 29 6 0.000000464 0.000001634 0.000000618 30 6 -0.000000259 0.000000309 0.000000205 31 6 -0.000000494 -0.000000190 0.000000093 32 1 -0.000003464 0.000003597 0.000002784 33 1 -0.000003071 0.000001171 0.000001456 34 1 0.000000589 0.000000702 0.000000183 35 1 0.000000214 -0.000002077 -0.000001066 36 1 -0.000000165 -0.000004192 -0.000001966 37 1 -0.000000637 -0.000003045 -0.000001203 38 1 -0.000000341 -0.000001880 -0.000000712 39 1 0.000002103 0.000001835 0.000000215 40 1 0.000001805 0.000000655 -0.000000242 41 1 0.000001228 0.000002619 0.000000836 42 1 0.000000509 0.000002098 0.000000825 43 1 -0.000000716 -0.000000376 0.000000049 44 1 -0.000002297 -0.000001075 0.000000182 45 1 -0.000001842 -0.000000755 0.000000263 46 1 0.000002900 -0.000000171 -0.000001006 47 1 0.000002908 -0.000001944 -0.000001846 48 1 0.000002595 -0.000000625 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004192 RMS 0.000001585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000074 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= -3.68D-11 DEPred=-1.31D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.37983277D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00635489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 0.00000 0.00000 0.00000 0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 -0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 0.00000 0.00000 0.00000 0.00000 2.53737 R5 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R6 1.84014 0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 -0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 -0.00000 0.00000 -0.00000 -0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 0.00000 0.00000 0.00000 0.00000 2.49374 R13 2.45889 0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 -0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 -0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 -0.00000 0.00000 -0.00000 -0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06242 R20 2.06271 0.00000 0.00000 -0.00000 -0.00000 2.06271 R21 2.94821 -0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 -0.00000 0.00000 -0.00000 -0.00000 2.87998 R23 2.89990 -0.00000 0.00000 0.00000 0.00000 2.89990 R24 2.84696 0.00000 0.00000 0.00000 0.00000 2.84696 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 -0.00000 0.00000 -0.00000 -0.00000 2.58313 R30 2.04050 -0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 -0.00000 0.00000 -0.00000 -0.00000 2.78611 R32 2.71824 0.00000 0.00000 0.00000 0.00000 2.71824 R33 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R34 2.64589 -0.00000 0.00000 -0.00000 -0.00000 2.64589 R35 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 -0.00000 0.00000 -0.00000 -0.00000 2.62013 R46 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R47 2.61841 -0.00000 0.00000 -0.00000 -0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R50 2.61662 0.00000 0.00000 0.00000 0.00000 2.61662 R51 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 A1 1.56204 -0.00000 0.00000 -0.00000 -0.00000 1.56204 A2 1.87122 -0.00000 0.00000 -0.00000 -0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 -0.00000 0.00000 -0.00000 -0.00000 2.10914 A5 2.25786 0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 -0.00000 0.00000 -0.00000 -0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 0.00000 0.00000 0.00000 0.00000 2.12396 A11 2.15205 -0.00000 0.00000 -0.00000 -0.00000 2.15205 A12 1.92674 -0.00000 0.00000 0.00000 0.00000 1.92674 A13 2.14299 0.00000 0.00000 0.00000 0.00000 2.14299 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94492 -0.00000 0.00000 0.00000 0.00000 1.94492 A16 1.90435 0.00000 0.00000 -0.00000 -0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 -0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 0.00000 0.00000 1.90478 A21 1.91374 -0.00000 0.00000 0.00000 0.00000 1.91374 A22 1.93137 -0.00000 0.00000 -0.00000 -0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 0.00000 0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92784 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 -0.00000 -0.00000 1.91031 A32 1.88948 -0.00000 0.00000 -0.00000 -0.00000 1.88948 A33 1.91664 0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 -0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 0.00000 0.00000 1.90037 A37 1.89846 0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 -0.00000 0.00000 -0.00000 -0.00000 2.13497 A41 2.16035 0.00000 0.00000 0.00000 0.00000 2.16036 A42 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A43 2.11043 -0.00000 0.00000 -0.00000 -0.00000 2.11043 A44 2.24644 -0.00000 0.00000 0.00000 0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 0.00000 0.00000 0.00000 0.00000 2.08473 A47 2.20438 -0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 -0.00000 0.00000 -0.00000 -0.00000 2.11105 A49 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A50 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A51 2.10539 0.00000 0.00000 0.00000 0.00000 2.10540 A52 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A53 2.07997 -0.00000 0.00000 -0.00000 -0.00000 2.07997 A54 2.08685 -0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 0.00000 0.00000 0.00000 0.00000 2.10355 A56 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A57 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A58 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A59 2.10061 -0.00000 0.00000 -0.00000 -0.00000 2.10061 A60 2.08747 0.00000 0.00000 0.00000 0.00000 2.08747 A61 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A62 2.10317 0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 0.00000 0.00000 0.00000 0.00000 2.10452 A64 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A65 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A66 2.10593 -0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 0.00000 0.00000 -0.00000 -0.00000 2.12978 A68 2.04701 0.00000 0.00000 0.00000 0.00000 2.04701 A69 2.08803 -0.00000 0.00000 -0.00000 -0.00000 2.08803 A70 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A71 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 -0.00000 0.00000 -0.00000 -0.00000 2.06895 A73 2.07351 -0.00000 0.00000 -0.00000 -0.00000 2.07351 A74 2.14072 0.00000 0.00000 0.00000 0.00000 2.14073 A75 2.06298 -0.00000 0.00000 -0.00000 -0.00000 2.06298 A76 2.09626 0.00000 0.00000 0.00000 0.00000 2.09626 A77 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A78 2.07865 0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 0.00000 0.00000 -0.00000 -0.00000 2.12434 A80 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05505 A83 2.14899 -0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 -0.00001 -0.00001 3.12134 D3 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 -0.00000 0.00000 -0.00000 -0.00000 -3.11142 D5 1.21177 0.00000 0.00000 -0.00003 -0.00003 1.21174 D6 -0.90989 -0.00000 0.00000 -0.00003 -0.00003 -0.90991 D7 -3.00711 0.00000 0.00000 -0.00002 -0.00002 -3.00713 D8 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 -0.00000 -0.00000 3.08294 D10 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D11 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D12 -3.07727 0.00000 0.00000 0.00000 0.00000 -3.07727 D13 0.07166 0.00000 0.00000 0.00000 0.00000 0.07166 D14 -1.57958 0.00000 0.00000 0.00001 0.00001 -1.57956 D15 2.56553 0.00000 0.00000 0.00001 0.00001 2.56554 D16 0.51207 0.00000 0.00000 0.00001 0.00001 0.51208 D17 1.48216 0.00000 0.00000 0.00001 0.00001 1.48217 D18 -0.65592 0.00000 0.00000 0.00001 0.00001 -0.65591 D19 -2.70938 -0.00000 0.00000 0.00001 0.00001 -2.70937 D20 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D21 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00152 D23 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 -0.00000 0.00000 -0.00000 -0.00000 0.00590 D25 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 0.00000 0.00000 -0.00000 -0.00000 -0.00638 D27 -3.12794 0.00000 0.00000 0.00001 0.00001 -3.12794 D28 0.01236 0.00000 0.00000 0.00000 0.00000 0.01236 D29 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0.00000 -0.00000 -0.00000 -3.14037 D85 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00697 D86 3.13905 0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.11559 0.00000 0.00000 -0.00000 -0.00000 -3.11559 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D90 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D91 0.00729 -0.00000 0.00000 -0.00000 -0.00000 0.00729 D92 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D93 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 -0.00000 0.00000 0.00000 0.00000 0.00195 D95 -0.00488 -0.00000 0.00000 0.00000 0.00000 -0.00488 D96 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00402 D101 -3.10955 -0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02514 0.00000 0.00000 0.00000 0.00000 0.02514 D103 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D104 3.13470 0.00000 0.00000 -0.00000 -0.00000 3.13470 D105 -0.02118 0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 -0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 0.00000 0.00000 0.00000 0.00000 -3.13027 D108 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D111 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 0.00000 0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D118 3.14049 -0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D121 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 -0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.944172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962899 7.941610 6.658572 2 9 0 -2.021685 10.798254 2.891806 3 9 0 2.340127 9.548741 -0.065759 4 8 0 1.107764 8.410779 4.429539 5 7 0 1.137157 11.162218 5.060791 6 7 0 2.176285 10.890352 5.875283 7 7 0 2.718810 12.534220 4.423070 8 7 0 -0.481002 7.355526 6.489422 9 7 0 3.709358 4.232435 12.048043 10 6 0 3.097626 11.737338 5.457411 11 6 0 1.480029 12.138081 4.199646 12 6 0 -0.086295 10.389848 5.134542 13 6 0 -0.045586 9.171299 4.177164 14 6 0 -1.328670 8.303241 4.362002 15 6 0 -1.298367 7.074228 3.443583 16 6 0 -1.460468 7.856820 5.794839 17 6 0 -2.194815 7.253600 8.031940 18 6 0 -0.875214 7.013556 7.768228 19 6 0 2.936716 4.705353 11.327152 20 6 0 0.108118 6.427779 8.697541 21 6 0 -0.141908 6.379913 10.075004 22 6 0 0.780107 5.813282 10.940728 23 6 0 1.975543 5.292031 10.432147 24 6 0 2.241621 5.342831 9.059793 25 6 0 1.310195 5.908534 8.201756 26 6 0 0.055286 9.666599 2.739411 27 6 0 1.169629 9.361757 1.958920 28 6 0 1.256965 9.855259 0.666154 29 6 0 0.273904 10.652403 0.102195 30 6 0 -0.842609 10.962930 0.872044 31 6 0 -0.929581 10.468200 2.162372 32 1 0 4.074082 11.786591 5.917607 33 1 0 0.802478 12.521179 3.448721 34 1 0 0.991268 7.990989 5.300408 35 1 0 -2.195769 8.921246 4.114668 36 1 0 -2.751516 7.047757 8.933969 37 1 0 -1.055203 6.803800 10.478644 38 1 0 0.585915 5.779263 12.006694 39 1 0 3.170618 4.938322 8.674183 40 1 0 1.505618 5.945860 7.136364 41 1 0 1.963347 8.748319 2.365230 42 1 0 0.385667 11.017555 -0.911549 43 1 0 -1.644735 11.582331 0.488403 44 1 0 -0.932440 11.037360 4.898145 45 1 0 -0.174699 10.048351 6.167511 46 1 0 -0.408044 6.477758 3.652699 47 1 0 -2.184074 6.456693 3.607611 48 1 0 -1.278012 7.380617 2.395320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820252 0.000000 3 F 8.713299 5.416076 0.000000 4 O 4.664655 4.225887 4.798060 0.000000 5 N 5.453044 3.849059 5.507446 2.823077 0.000000 6 N 5.976607 5.150978 6.092844 3.062711 1.347996 7 N 7.640115 5.275475 5.404265 4.426994 2.188767 8 N 2.555761 5.212382 7.465880 2.807287 4.376109 9 N 9.344699 12.640867 13.299703 9.070196 10.171519 10 C 7.251228 5.802720 5.989087 4.010245 2.081227 11 C 6.587586 3.970841 5.063410 3.752894 1.345897 12 C 4.073253 2.990384 5.799838 2.416511 1.448734 13 C 4.022466 2.864279 4.882262 1.404387 2.478596 14 C 2.841780 2.977724 5.883571 2.439741 3.839578 15 C 3.722790 3.833538 5.628262 2.923686 5.025813 16 C 1.735086 4.170684 7.187053 2.960867 4.267568 17 C 1.717396 6.246241 9.560654 5.022289 5.933554 18 C 2.539892 6.278362 8.839510 4.126897 5.347079 19 C 8.189899 11.526676 12.394061 8.040666 9.175882 20 C 3.985001 7.572561 9.566489 4.811177 6.058036 21 C 4.697754 8.640234 10.910410 6.128407 7.046189 22 C 6.072622 9.873456 11.727322 7.017830 7.956901 23 C 6.756357 10.156430 11.333955 6.819893 8.000841 24 C 6.293373 9.272621 10.048636 5.668967 7.146826 25 C 4.977364 7.950243 9.091956 4.531206 6.123463 26 C 5.238783 2.370164 3.619858 2.354002 2.965826 27 C 6.417268 3.621917 2.346136 2.648046 3.586686 28 C 7.574852 4.073366 1.342718 4.033838 4.586429 29 C 7.798164 3.615651 2.348522 4.944300 5.058932 30 C 6.863520 2.344520 3.606829 4.793037 4.637326 31 C 5.543812 1.354142 4.062138 3.677472 3.626831 32 H 8.053075 6.876821 6.619308 4.733867 3.122419 33 H 6.741934 3.354776 4.852970 4.236815 2.134843 34 H 4.181206 4.770743 5.748197 0.973760 3.183613 35 H 2.831893 2.246967 6.200329 3.357537 4.126197 36 H 2.453790 7.148889 10.638367 6.086194 6.859452 37 H 4.418922 8.628434 11.412598 6.622120 7.290774 38 H 6.772904 10.727117 12.768333 8.038064 8.804865 39 H 7.120566 9.733175 9.916262 5.859208 7.478532 40 H 4.917210 7.348733 8.096156 3.682529 5.626203 41 H 6.584183 4.512206 2.586957 2.259939 3.711542 42 H 8.830688 4.506544 2.587024 5.986980 6.021171 43 H 7.284462 2.556015 4.507961 5.759128 5.368626 44 H 4.099456 2.295435 6.129113 3.358714 2.079730 45 H 3.528960 3.834574 6.740001 2.710517 2.046093 46 H 4.207780 4.674343 5.550704 2.576378 5.129769 47 H 3.481366 4.403170 6.597181 3.915382 5.940057 48 H 4.618319 3.532675 4.883503 3.300183 5.219031 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464677 6.428645 0.000000 9 N 9.207668 11.315522 7.629619 0.000000 10 C 1.319421 1.359553 5.750818 10.006709 0.000000 11 C 2.202126 1.319630 5.653455 11.360743 2.087867 12 C 2.432790 3.601824 3.346431 10.005859 3.472366 13 C 3.282600 4.360229 2.972063 10.022112 4.254806 14 C 4.611710 5.855510 2.478431 10.051289 5.708330 15 C 5.705188 6.848986 3.166125 10.353252 6.717503 16 C 4.736534 6.420762 1.301190 8.886272 5.995706 17 C 6.081418 8.065519 2.308008 7.753437 7.398786 18 C 5.284358 7.388154 1.381191 6.860740 6.590709 19 C 8.279816 10.440545 6.489056 1.157718 9.161253 20 C 5.670716 7.897812 2.466489 5.386494 6.901233 21 C 6.584507 8.831962 3.731380 4.830817 7.779379 22 C 7.306483 9.560828 4.876785 3.507953 8.398339 23 C 7.221254 9.439849 5.083081 2.596146 8.218823 24 C 6.396903 8.569888 4.250932 3.509540 7.389156 25 C 5.566066 7.756441 2.869540 4.833137 6.685902 26 C 3.978680 4.260553 4.437482 11.381257 4.575075 27 C 4.322946 4.305406 5.222547 11.599594 4.647580 28 C 5.389953 4.840273 6.571123 12.929725 5.466845 29 C 6.083109 5.309310 7.227444 13.990054 6.150515 30 C 5.843919 5.269008 6.685736 13.817486 6.095142 31 C 4.859046 4.763397 5.349142 12.575015 5.355968 32 H 2.099207 2.151593 6.380447 9.735530 1.080589 33 H 3.230348 2.149850 6.130021 12.292338 3.149118 34 H 3.184502 4.939137 1.996283 8.188121 4.300759 35 H 5.108033 6.107518 3.321349 10.945040 6.144377 36 H 6.957321 8.965151 3.350486 7.704958 8.263842 37 H 6.952219 9.151549 4.067923 5.637017 8.173039 38 H 8.139208 10.377381 5.836369 3.485726 9.203285 39 H 6.652007 8.716293 4.893913 3.488761 7.521939 40 H 5.146662 7.227745 2.520388 5.649503 6.236553 41 H 4.117538 4.374754 4.992362 10.825832 4.447741 42 H 7.020226 6.016809 8.302767 15.001193 6.959631 43 H 6.640595 5.952161 7.431849 14.707568 6.870594 44 H 3.261990 3.974658 4.036318 10.907536 4.128460 45 H 2.514257 4.194641 2.729241 9.137365 3.750338 46 H 5.575807 6.859404 2.970319 9.616458 6.573423 47 H 6.619094 7.851088 3.466005 10.531892 7.694370 48 H 6.029971 6.829786 4.171035 11.311939 6.892287 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336136 1.550191 0.000000 14 C 4.756169 2.548380 1.560126 0.000000 15 C 5.825265 3.914306 2.550550 1.534563 0.000000 16 C 5.433264 2.956446 2.519249 1.506547 2.483371 17 C 7.214506 4.762018 4.812073 3.914127 4.678548 18 C 6.674032 4.354083 4.270817 3.670324 4.345721 19 C 10.400419 8.933112 8.942099 8.924776 9.257329 20 C 7.397348 5.332050 5.290023 4.937471 5.477241 21 C 8.384927 6.363241 6.525767 6.143776 6.767216 22 C 9.270122 7.443615 7.596305 7.343464 7.881448 23 C 9.271354 7.635675 7.632726 7.538691 7.920526 24 C 8.389069 6.804349 6.612757 6.601533 6.860835 25 C 7.406280 5.607152 5.355476 5.238505 5.550103 26 C 3.204746 2.505950 1.524018 2.531182 3.008093 27 C 3.581225 3.566356 2.536460 3.624466 3.678045 28 C 4.212671 4.696449 3.806788 4.770070 4.688067 29 C 4.522287 5.052049 4.347541 5.121793 5.142008 30 C 4.224756 4.366844 3.843046 4.414749 4.684285 31 C 3.570043 3.090480 2.553974 3.112024 3.646443 32 H 3.131142 4.457894 5.180788 6.613876 7.562431 33 H 1.081539 2.859106 3.531507 4.813198 5.838052 34 H 4.318441 2.634991 1.931289 2.521947 3.087179 35 H 4.885360 2.765288 2.165575 1.093145 2.160361 36 H 8.138254 5.719144 5.870151 4.950112 5.679496 37 H 8.620195 6.508298 6.806837 6.303682 7.044454 38 H 10.108610 8.302760 8.556064 8.275107 8.863087 39 H 8.643847 7.270191 6.963135 7.082455 7.203686 40 H 6.853362 5.127427 4.643981 4.613840 4.772020 41 H 3.884477 3.816378 2.738217 3.875896 3.821545 42 H 5.345794 6.096883 5.430436 6.173880 6.111708 43 H 4.883270 5.043546 4.687996 5.084988 5.401486 44 H 2.742169 1.091383 2.188266 2.814223 4.237460 45 H 3.313244 1.091540 2.178846 2.763497 4.186623 46 H 5.991929 4.195691 2.767959 2.164036 1.091870 47 H 6.786333 4.711890 3.502371 2.170383 1.092123 48 H 5.787559 4.240165 2.810761 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737794 6.609432 5.703030 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715895 3.025206 2.502090 3.721552 1.400788 22 C 5.972972 4.402923 3.774322 2.455156 2.420963 23 C 6.315769 5.196214 4.264614 1.438429 2.790351 24 C 5.539452 4.938572 3.764854 2.455698 2.420779 25 C 4.155195 3.758077 2.486973 3.723078 1.400146 26 C 3.861146 6.236696 5.761377 10.327918 6.781745 27 C 4.888407 7.255714 6.591168 10.609829 7.425904 28 C 6.138535 8.540387 7.941091 11.958260 8.807421 29 C 6.574916 8.973700 8.563278 12.979123 9.578879 30 C 5.853510 8.176288 7.947073 12.757345 9.094498 31 C 4.505104 6.810748 6.585070 11.495732 7.753081 32 H 6.788918 8.019818 7.120547 8.983357 7.223141 33 H 5.690469 7.598490 7.197688 11.300964 8.072285 34 H 2.504690 4.261001 3.244883 7.134551 3.842407 35 H 2.120529 4.257471 4.328007 9.804900 5.703332 36 H 3.489344 1.079789 2.209215 6.600770 2.935605 37 H 4.817792 2.736311 2.724472 4.588993 2.160331 38 H 6.862293 5.069990 4.650050 2.672326 3.405782 39 H 6.185079 5.878849 4.636389 2.673430 3.405574 40 H 3.774802 4.025599 2.684695 4.598869 2.150006 41 H 4.927423 7.185826 6.345015 9.879730 6.994637 42 H 7.640294 10.040529 9.641595 14.004911 10.652591 43 H 6.486266 8.714668 8.629120 13.629417 9.850475 44 H 3.346447 5.072583 4.942839 9.818188 6.063532 45 H 2.568052 3.920152 3.501856 8.052976 4.426012 46 H 2.756478 4.792935 4.176470 8.557223 5.071425 47 H 2.695910 4.495538 4.397038 9.427672 5.582327 48 H 3.437556 5.712105 5.400474 10.232233 6.522826 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399794 0.000000 24 C 2.790592 2.428016 1.398833 0.000000 25 C 2.416580 2.791421 2.407781 1.387012 0.000000 26 C 8.040654 9.090380 9.055519 7.963809 6.747967 27 C 8.745418 9.665210 9.434392 8.229419 7.135651 28 C 10.127257 11.051328 10.803427 9.580435 8.506749 29 C 10.857439 11.880536 11.761678 10.597265 9.443573 30 C 10.304829 11.424994 11.467199 10.398905 9.160031 31 C 8.941155 10.082204 10.179472 9.159713 7.891851 32 H 8.018147 8.471271 8.183168 7.399546 6.885343 33 H 9.083757 10.056170 10.119531 9.224096 8.159424 34 H 5.164922 6.049810 5.881149 4.765406 3.585548 35 H 6.797229 8.069100 8.395331 7.546505 6.170292 36 H 2.925411 4.245394 5.260437 5.277691 4.281526 37 H 1.084764 2.136120 3.387186 3.875128 3.403061 38 H 2.149868 1.084044 2.155843 3.408235 3.875415 39 H 3.874701 3.408419 2.154936 1.084139 2.150737 40 H 3.396814 3.875193 3.392714 2.145908 1.083809 41 H 8.335590 9.140769 8.776174 7.516113 6.523497 42 H 11.936934 12.950541 12.805810 11.622165 10.488526 43 H 11.010293 12.182483 12.310659 11.291760 10.020948 44 H 7.008325 8.169249 8.490604 7.734445 6.499855 45 H 5.359759 6.452214 6.740419 6.028749 4.845735 46 H 6.428561 7.414081 7.283430 6.127434 4.895945 47 H 6.782589 7.935676 8.076704 7.110116 5.797980 48 H 7.827496 8.928404 8.918431 7.807406 6.525377 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403751 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544909 5.476027 6.264500 7.038946 7.092953 33 H 3.034805 3.512300 3.880253 3.869232 3.431285 34 H 3.200381 3.616125 5.002241 5.883804 5.639676 35 H 2.741192 4.020846 4.968501 5.019575 4.063758 36 H 7.287593 8.329543 9.607640 10.007340 9.163358 37 H 8.326135 9.169445 10.532924 11.146702 10.470450 38 H 10.063572 10.683293 12.069462 12.867087 12.364930 39 H 8.202647 8.286465 9.589936 10.701432 10.643085 40 H 5.939744 6.211858 7.563654 8.552672 8.362229 41 H 2.150337 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471115 5.687871 6.111807 5.415213 46 H 3.349250 3.698025 4.806165 5.522571 5.295059 47 H 4.008990 4.733382 5.660669 5.994462 5.439579 48 H 2.668669 3.179041 3.942077 4.286192 3.917002 31 32 33 34 35 31 C 0.000000 32 H 6.393481 0.000000 33 H 2.978162 4.163942 0.000000 34 H 4.435483 4.928617 4.897654 0.000000 35 H 2.794237 7.125435 4.732071 3.525416 0.000000 36 H 7.802141 8.839896 8.525091 5.301026 5.200430 37 H 9.088674 8.481793 9.249823 5.693117 6.803283 38 H 11.008793 9.237547 10.896753 7.073211 8.938338 39 H 9.476015 7.437321 9.508589 5.044868 8.090177 40 H 7.149990 6.495884 7.571522 2.796041 5.628840 41 H 3.371672 5.128906 4.093415 3.183356 4.515383 42 H 3.388312 7.799564 4.631044 6.936517 6.026706 43 H 2.134223 7.888146 3.953956 6.557564 4.531535 44 H 2.794353 5.163905 2.704162 3.625306 2.586074 45 H 4.097226 4.597398 3.802838 2.518746 3.093421 46 H 4.291468 7.307733 6.166840 2.638728 3.062679 47 H 4.444621 8.538642 6.761859 3.911831 2.516200 48 H 3.115900 7.775861 5.644774 3.736539 2.484345 36 37 38 39 40 36 H 0.000000 37 H 2.307166 0.000000 38 H 4.710537 2.465335 0.000000 39 H 6.291969 4.959198 4.300407 0.000000 40 H 4.750658 4.297057 4.959205 2.480371 0.000000 41 H 8.262577 8.872445 10.181868 7.468364 5.552208 42 H 11.069572 12.229813 13.941334 11.687569 9.578376 43 H 9.649606 11.089942 13.089019 11.590404 9.267682 44 H 5.959349 7.005717 8.971313 8.263886 6.072654 45 H 4.826680 5.467016 7.273218 6.602041 4.537904 46 H 5.805908 6.864301 8.441864 6.355469 4.010105 47 H 5.389011 6.971795 8.869969 7.526508 5.130973 48 H 6.710882 8.106941 9.920538 8.073366 5.681956 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551776 7.167039 6.063527 1.778651 0.000000 46 H 3.526545 6.486300 6.131789 4.755638 4.373541 47 H 4.898588 6.915767 6.024327 4.920831 4.846719 48 H 3.518227 5.189463 4.628738 4.444696 4.750108 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775669 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363022 0.0722639 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9466248425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000027 -0.000025 0.000026 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2082 343. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000174 -0.000003683 -0.000001710 2 9 -0.000001130 -0.000001605 -0.000000313 3 9 0.000001473 0.000003807 0.000001376 4 8 0.000000539 0.000001194 0.000000404 5 7 -0.000002479 0.000000711 0.000001184 6 7 -0.000002684 0.000001929 0.000001715 7 7 -0.000003893 0.000002870 0.000002537 8 7 0.000000735 -0.000001298 -0.000000875 9 7 0.000001274 0.000001175 0.000000260 10 6 -0.000002909 0.000002489 0.000002303 11 6 -0.000002907 0.000001623 0.000001290 12 6 -0.000001734 0.000000111 0.000000580 13 6 0.000000430 -0.000000403 0.000000096 14 6 0.000000576 -0.000001269 -0.000000785 15 6 0.000002347 -0.000001016 -0.000001345 16 6 0.000000285 -0.000001808 -0.000001124 17 6 0.000000001 -0.000003373 -0.000001463 18 6 0.000000353 -0.000001824 -0.000001109 19 6 0.000000986 0.000000800 0.000000021 20 6 0.000000486 -0.000001246 -0.000000807 21 6 -0.000000040 -0.000001885 -0.000000554 22 6 -0.000000167 -0.000001176 -0.000000501 23 6 0.000000932 0.000000021 -0.000000270 24 6 0.000001509 0.000000763 -0.000000492 25 6 0.000001579 -0.000000088 -0.000000471 26 6 0.000000094 0.000000818 0.000000259 27 6 0.000000698 0.000001983 0.000000746 28 6 0.000001228 0.000002413 0.000000491 29 6 0.000000214 0.000001697 0.000000802 30 6 -0.000000310 0.000000284 0.000000221 31 6 -0.000000155 -0.000000255 -0.000000160 32 1 -0.000003483 0.000003596 0.000002868 33 1 -0.000003052 0.000001017 0.000001560 34 1 0.000000626 0.000000687 0.000000070 35 1 0.000000259 -0.000002149 -0.000001094 36 1 -0.000000190 -0.000004240 -0.000001862 37 1 -0.000000636 -0.000002964 -0.000001194 38 1 -0.000000364 -0.000001815 -0.000000758 39 1 0.000002101 0.000001764 0.000000150 40 1 0.000001806 0.000000604 -0.000000263 41 1 0.000001228 0.000002612 0.000000860 42 1 0.000000533 0.000002081 0.000000793 43 1 -0.000000711 -0.000000405 0.000000046 44 1 -0.000002166 -0.000001158 0.000000278 45 1 -0.000001985 -0.000000724 0.000000197 46 1 0.000002930 -0.000000156 -0.000000980 47 1 0.000003028 -0.000001876 -0.000001843 48 1 0.000002570 -0.000000632 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004240 RMS 0.000001586 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 0.000000097 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= 4.46D-11 DEPred=-4.94D-11 R=-9.01D-01 Trust test=-9.01D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.75570679D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48217 0.51783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 -0.00000 0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 -0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 -0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 -0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 -0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 -0.00000 0.00000 -0.00000 -0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 -0.00000 0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 -0.00000 -0.00000 -0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04381 -0.00000 -0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 -0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 -0.00000 0.00000 -0.00000 2.89990 R24 2.84696 0.00000 -0.00000 0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 -0.00000 0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 -0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 -0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 -0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 -0.00000 0.00000 2.78611 R32 2.71824 0.00000 -0.00000 0.00000 0.00000 2.71824 R33 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 -0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 -0.00000 0.00000 2.04991 R37 2.64523 0.00000 0.00000 0.00000 0.00000 2.64523 R38 2.04855 0.00000 -0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 -0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 -0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.326859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962886 7.941644 6.658585 2 9 0 -2.021691 10.798238 2.891793 3 9 0 2.340141 9.548745 -0.065751 4 8 0 1.107772 8.410796 4.429550 5 7 0 1.137141 11.162238 5.060788 6 7 0 2.176264 10.890389 5.875291 7 7 0 2.718786 12.534248 4.423066 8 7 0 -0.480999 7.355521 6.489422 9 7 0 3.709344 4.232379 12.048027 10 6 0 3.097602 11.737378 5.457417 11 6 0 1.480010 12.138095 4.199635 12 6 0 -0.086306 10.389859 5.134539 13 6 0 -0.045584 9.171305 4.177167 14 6 0 -1.328662 8.303239 4.362004 15 6 0 -1.298345 7.074222 3.443591 16 6 0 -1.460462 7.856826 5.794843 17 6 0 -2.194803 7.253631 8.031952 18 6 0 -0.875208 7.013565 7.768233 19 6 0 2.936705 4.705309 11.327140 20 6 0 0.108121 6.427776 8.697543 21 6 0 -0.141888 6.379939 10.075009 22 6 0 0.780123 5.813294 10.940729 23 6 0 1.975537 5.292002 10.432140 24 6 0 2.241598 5.342773 9.059781 25 6 0 1.310177 5.908490 8.201748 26 6 0 0.055291 9.666600 2.739412 27 6 0 1.169638 9.361763 1.958926 28 6 0 1.256974 9.855259 0.666157 29 6 0 0.273908 10.652391 0.102191 30 6 0 -0.842610 10.962913 0.872035 31 6 0 -0.929582 10.468189 2.162365 32 1 0 4.074054 11.786644 5.917621 33 1 0 0.802462 12.521180 3.448702 34 1 0 0.991271 7.991000 5.300416 35 1 0 -2.195765 8.921236 4.114663 36 1 0 -2.751501 7.047801 8.933986 37 1 0 -1.055165 6.803859 10.478655 38 1 0 0.585944 5.779298 12.006698 39 1 0 3.170578 4.938231 8.674164 40 1 0 1.505585 5.945793 7.136353 41 1 0 1.963360 8.748333 2.365242 42 1 0 0.385672 11.017539 -0.911554 43 1 0 -1.644740 11.582305 0.488388 44 1 0 -0.932455 11.037364 4.898135 45 1 0 -0.174712 10.048367 6.167509 46 1 0 -0.408018 6.477762 3.652712 47 1 0 -2.184047 6.456679 3.607620 48 1 0 -1.277991 7.380606 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820238 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664649 4.225886 4.798061 0.000000 5 N 5.453018 3.849059 5.507446 2.823076 0.000000 6 N 5.976580 5.150979 6.092851 3.062715 1.347996 7 N 7.640088 5.275476 5.404264 4.426992 2.188767 8 N 2.555761 5.212386 7.465880 2.807289 4.376125 9 N 9.344698 12.640881 13.299702 9.070200 10.171562 10 C 7.251201 5.802721 5.989094 4.010247 2.081227 11 C 6.587561 3.970841 5.063405 3.752889 1.345897 12 C 4.073228 2.990384 5.799839 2.416511 1.448734 13 C 4.022456 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977722 5.883571 2.439742 3.839578 15 C 3.722808 3.833536 5.628262 2.923687 5.025813 16 C 1.735085 4.170681 7.187053 2.960867 4.267567 17 C 1.717396 6.246234 9.560652 5.022284 5.933538 18 C 2.539891 6.278363 8.839508 4.126895 5.347083 19 C 8.189898 11.526688 12.394059 8.040670 9.175921 20 C 3.985000 7.572567 9.566487 4.811178 6.058053 21 C 4.697755 8.640233 10.910399 6.128396 7.046184 22 C 6.072623 9.873459 11.727312 7.017821 7.956907 23 C 6.756355 10.156441 11.333953 6.819895 8.000875 24 C 6.293371 9.272637 10.048643 5.668982 7.146884 25 C 4.977362 7.950258 9.091965 4.531223 6.123516 26 C 5.238776 2.370164 3.619858 2.354003 2.965825 27 C 6.417264 3.621917 2.346136 2.648047 3.586686 28 C 7.574849 4.073366 1.342717 4.033840 4.586430 29 C 7.798159 3.615651 2.348522 4.944301 5.058933 30 C 6.863512 2.344520 3.606829 4.793037 4.637327 31 C 5.543803 1.354142 4.062138 3.677473 3.626831 32 H 8.053047 6.876822 6.619318 4.733871 3.122419 33 H 6.741909 3.354775 4.852958 4.236807 2.134843 34 H 4.181198 4.770744 5.748197 0.973760 3.183623 35 H 2.831892 2.246964 6.200328 3.357537 4.126197 36 H 2.453791 7.148881 10.638365 6.086188 6.859431 37 H 4.418924 8.628424 11.412580 6.622100 7.290745 38 H 6.772906 10.727116 12.768319 8.038051 8.804859 39 H 7.120563 9.733198 9.916278 5.859234 7.478610 40 H 4.917206 7.348754 8.096175 3.682564 5.626279 41 H 6.584181 4.512205 2.586957 2.259941 3.711542 42 H 8.830683 4.506544 2.587024 5.986981 6.021172 43 H 7.284453 2.556015 4.507962 5.759128 5.368627 44 H 4.099429 2.295435 6.129113 3.358713 2.079730 45 H 3.528930 3.834573 6.740002 2.710517 2.046094 46 H 4.207799 4.674340 5.550701 2.576377 5.129767 47 H 3.481393 4.403169 6.597181 3.915382 5.940057 48 H 4.618334 3.532672 4.883504 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464695 6.428660 0.000000 9 N 9.207720 11.315576 7.629618 0.000000 10 C 1.319421 1.359553 5.750835 10.006767 0.000000 11 C 2.202126 1.319630 5.653468 11.360788 2.087867 12 C 2.432790 3.601824 3.346447 10.005890 3.472366 13 C 3.282603 4.360228 2.972068 10.022121 4.254808 14 C 4.611712 5.855510 2.478429 10.051286 5.708332 15 C 5.705191 6.848985 3.166113 10.353228 6.717505 16 C 4.736534 6.420760 1.301190 8.886271 5.995706 17 C 6.081400 8.065502 2.308009 7.753436 7.398768 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279864 10.440594 6.489055 1.157718 9.161306 20 C 5.670736 7.897830 2.466489 5.386494 6.901253 21 C 6.584499 8.831955 3.731379 4.830817 7.779371 22 C 7.306488 9.560835 4.876784 3.507953 8.398345 23 C 7.221295 9.439889 5.083080 2.596146 8.218867 24 C 6.396976 8.569956 4.250933 3.509539 7.389232 25 C 5.566133 7.756500 2.869542 4.833137 6.685970 26 C 3.978684 4.260552 4.437485 11.381264 4.575077 27 C 4.322952 4.305405 5.222548 11.599597 4.647584 28 C 5.389960 4.840273 6.571123 12.929728 5.466851 29 C 6.083115 5.309310 7.227445 13.990059 6.150520 30 C 5.843923 5.269009 6.685738 13.817495 6.095145 31 C 4.859048 4.763397 5.349146 12.575025 5.355970 32 H 2.099207 2.151594 6.380464 9.735595 1.080589 33 H 3.230347 2.149850 6.130032 12.292379 3.149119 34 H 3.184517 4.939145 1.996284 8.188125 4.300771 35 H 5.108034 6.107518 3.321350 10.945042 6.144377 36 H 6.957297 8.965129 3.350487 7.704957 8.263817 37 H 6.952182 9.151514 4.067920 5.637018 8.172999 38 H 8.139197 10.377371 5.836367 3.485726 9.203273 39 H 6.652108 8.716388 4.893914 3.488760 7.522047 40 H 5.146758 7.227829 2.520390 5.649503 6.236650 41 H 4.117545 4.374753 4.992362 10.825831 4.447746 42 H 7.020232 6.016810 8.302768 15.001198 6.959636 43 H 6.640598 5.952163 7.431852 14.707579 6.870597 44 H 3.261989 3.974659 4.036332 10.907569 4.128459 45 H 2.514256 4.194641 2.729260 9.137401 3.750337 46 H 5.575810 6.859400 2.970305 9.616430 6.573423 47 H 6.619096 7.851087 3.465988 10.531858 7.694371 48 H 6.029976 6.829786 4.171025 11.311917 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956445 2.519249 1.506547 2.483372 17 C 7.214492 4.762005 4.812067 3.914128 4.678556 18 C 6.674035 4.354087 4.270817 3.670323 4.345716 19 C 10.400461 8.933141 8.942107 8.924773 9.257308 20 C 7.397364 5.332064 5.290026 4.937469 5.477230 21 C 8.384923 6.363238 6.525760 6.143773 6.767210 22 C 9.270129 7.443621 7.596302 7.343461 7.881437 23 C 9.271389 7.635701 7.632733 7.538689 7.920507 24 C 8.389126 6.804392 6.612774 6.601532 6.860809 25 C 7.406330 5.607193 5.355493 5.238505 5.550079 26 C 3.204741 2.505950 1.524018 2.531182 3.008093 27 C 3.581219 3.566356 2.536460 3.624467 3.678045 28 C 4.212666 4.696450 3.806788 4.770070 4.688066 29 C 4.522284 5.052049 4.347541 5.121792 5.142006 30 C 4.224754 4.366844 3.843046 4.414748 4.684283 31 C 3.570041 3.090480 2.553975 3.112023 3.646442 32 H 3.131142 4.457894 5.180791 6.613879 7.562435 33 H 1.081539 2.859105 3.531501 4.813194 5.838044 34 H 4.318447 2.634999 1.931290 2.521944 3.087171 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138234 5.719128 5.870144 4.950113 5.679507 37 H 8.620167 6.508277 6.806821 6.303678 7.044456 38 H 10.108605 8.302757 8.556057 8.275104 8.863080 39 H 8.643926 7.270247 6.963160 7.082454 7.203654 40 H 6.853434 5.127485 4.644011 4.613840 4.771988 41 H 3.884470 3.816379 2.738217 3.875897 3.821545 42 H 5.345791 6.096883 5.430436 6.173879 6.111706 43 H 4.883270 5.043547 4.687996 5.084986 5.401484 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763497 4.186623 46 H 5.991923 4.195690 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972971 4.402924 3.774322 2.455156 2.420963 23 C 6.315769 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758074 2.486972 3.723078 1.400146 26 C 3.861146 6.236692 5.761377 10.327925 6.781747 27 C 4.888407 7.255711 6.591166 10.609832 7.425905 28 C 6.138535 8.540385 7.941090 11.958262 8.807421 29 C 6.574915 8.973696 8.563277 12.979127 9.578879 30 C 5.853508 8.176284 7.947072 12.757353 9.094500 31 C 4.505103 6.810743 6.585069 11.495741 7.753084 32 H 6.788918 8.019799 7.120551 8.983416 7.223162 33 H 5.690466 7.598477 7.197690 11.301001 8.072299 34 H 2.504687 4.260995 3.244879 7.134555 3.842407 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817790 2.736316 2.724472 4.588993 2.160332 38 H 6.862292 5.069992 4.650051 2.672326 3.405782 39 H 6.185080 5.878846 4.636389 2.673430 3.405574 40 H 3.774802 4.025595 2.684694 4.598869 2.150006 41 H 4.927424 7.185824 6.345013 9.879730 6.994636 42 H 7.640293 10.040526 9.641594 14.004915 10.652592 43 H 6.486264 8.714663 8.629120 13.629426 9.850478 44 H 3.346446 5.072570 4.942843 9.818219 6.063547 45 H 2.568051 3.920136 3.501862 8.053011 4.426031 46 H 2.756480 4.792945 4.176465 8.557196 5.071411 47 H 2.695910 4.495550 4.397031 9.427639 5.582310 48 H 3.437557 5.712112 5.400470 10.232213 6.522816 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040647 9.090377 9.055524 7.963823 6.747981 27 C 8.745409 9.665203 9.434394 8.229430 7.135663 28 C 10.127249 11.051321 10.803428 9.580445 8.506759 29 C 10.857432 11.880531 11.761681 10.597276 9.443584 30 C 10.304824 11.424992 11.467205 10.398918 9.160043 31 C 8.941152 10.082203 10.179480 9.159728 7.891865 32 H 8.018136 8.471276 8.183217 7.399632 6.885416 33 H 9.083754 10.056177 10.119562 9.224145 8.159467 34 H 5.164911 6.049803 5.881153 4.765422 3.585565 35 H 6.797229 8.069101 8.395333 7.546507 6.170294 36 H 2.925415 4.245396 5.260435 5.277687 4.281521 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335579 9.140760 8.776173 7.516123 6.523509 42 H 11.936927 12.950536 12.805813 11.622175 10.488535 43 H 11.010290 12.182483 12.310667 11.291774 10.020960 44 H 7.008326 8.169258 8.490631 7.734486 6.499893 45 H 5.359758 6.452223 6.740450 6.028799 4.845783 46 H 6.428553 7.414067 7.283406 6.127402 4.895916 47 H 6.782582 7.935662 8.076675 7.110076 5.797941 48 H 7.827490 8.928394 8.918413 7.807383 6.525357 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476034 6.264508 7.038953 7.092958 33 H 3.034795 3.512288 3.880241 3.869222 3.431278 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741192 4.020846 4.968500 5.019573 4.063756 36 H 7.287588 8.329539 9.607637 10.007336 9.163353 37 H 8.326120 9.169428 10.532908 11.146687 10.470438 38 H 10.063563 10.683281 12.069450 12.867078 12.364925 39 H 8.202668 8.286484 9.589954 10.701450 10.643105 40 H 5.939768 6.211881 7.563674 8.552691 8.362248 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349248 3.698022 4.806162 5.522567 5.295056 47 H 4.008991 4.733382 5.660669 5.994462 5.439579 48 H 2.668671 3.179043 3.942078 4.286191 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978155 4.163942 0.000000 34 H 4.435483 4.928631 4.897655 0.000000 35 H 2.794235 7.125436 4.732067 3.525415 0.000000 36 H 7.802135 8.839870 8.525073 5.301019 5.200431 37 H 9.088661 8.481749 9.249799 5.693098 6.803282 38 H 11.008788 9.237532 10.896750 7.073198 8.938339 39 H 9.476036 7.437443 9.508656 5.044893 8.090180 40 H 7.150011 6.495990 7.571583 2.796078 5.628842 41 H 3.371672 5.128914 4.093402 3.183356 4.515383 42 H 3.388311 7.799572 4.631035 6.936517 6.026704 43 H 2.134222 7.888151 3.953952 6.557564 4.531533 44 H 2.794352 5.163904 2.704164 3.625312 2.586073 45 H 4.097225 4.597398 3.802839 2.518755 3.093421 46 H 4.291465 7.307736 6.166829 2.638717 3.062679 47 H 4.444621 8.538645 6.761853 3.911821 2.516202 48 H 3.115899 7.775868 5.644766 3.736533 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307177 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291963 4.959199 4.300408 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262574 8.872426 10.181853 7.468383 5.552233 42 H 11.069568 12.229799 13.941325 11.687587 9.578394 43 H 9.649600 11.089932 13.089015 11.590424 9.267700 44 H 5.959332 7.005700 8.971314 8.263939 6.072705 45 H 4.826659 5.466993 7.273217 6.602104 4.537970 46 H 5.805921 6.864301 8.441854 6.355429 4.010065 47 H 5.389027 6.971802 8.869961 7.526457 5.130921 48 H 6.710892 8.106941 9.920530 8.073337 5.681930 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526543 6.486297 6.131786 4.755637 4.373540 47 H 4.898588 6.915767 6.024326 4.920831 4.846718 48 H 3.518230 5.189461 4.628736 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363023 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461885514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= -0.000013 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 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 0.000000117 -0.000003710 -0.000001720 2 9 -0.000001065 -0.000001554 -0.000000378 3 9 0.000001554 0.000003786 0.000001301 4 8 0.000000602 0.000001151 0.000000320 5 7 -0.000002469 0.000000837 0.000001269 6 7 -0.000002590 0.000001751 0.000001625 7 7 -0.000003563 0.000002704 0.000002515 8 7 0.000000741 -0.000001123 -0.000000904 9 7 0.000001192 0.000001272 0.000000219 10 6 -0.000003175 0.000002776 0.000002255 11 6 -0.000002949 0.000001580 0.000001608 12 6 -0.000001660 -0.000000222 0.000000430 13 6 -0.000000015 -0.000000096 0.000000036 14 6 0.000000702 -0.000001286 -0.000000800 15 6 0.000002368 -0.000000977 -0.000001238 16 6 0.000000420 -0.000001894 -0.000001091 17 6 -0.000000071 -0.000003348 -0.000001576 18 6 0.000000379 -0.000001927 -0.000001019 19 6 0.000000996 0.000000755 -0.000000026 20 6 0.000000549 -0.000001265 -0.000000717 21 6 -0.000000057 -0.000001937 -0.000000799 22 6 0.000000102 -0.000001302 -0.000000657 23 6 0.000000931 0.000000031 -0.000000272 24 6 0.000001512 0.000000743 -0.000000097 25 6 0.000001427 0.000000043 -0.000000423 26 6 0.000000146 0.000000638 0.000000253 27 6 0.000000813 0.000001957 0.000000655 28 6 0.000001010 0.000002434 0.000000784 29 6 0.000000362 0.000001664 0.000000680 30 6 -0.000000284 0.000000295 0.000000220 31 6 -0.000000390 -0.000000199 -0.000000006 32 1 -0.000003502 0.000003585 0.000002815 33 1 -0.000003088 0.000001111 0.000001482 34 1 0.000000606 0.000000689 0.000000155 35 1 0.000000265 -0.000002128 -0.000001077 36 1 -0.000000156 -0.000004213 -0.000001917 37 1 -0.000000647 -0.000003001 -0.000001212 38 1 -0.000000360 -0.000001844 -0.000000752 39 1 0.000002073 0.000001819 0.000000177 40 1 0.000001795 0.000000643 -0.000000301 41 1 0.000001235 0.000002613 0.000000848 42 1 0.000000520 0.000002090 0.000000813 43 1 -0.000000709 -0.000000391 0.000000049 44 1 -0.000002262 -0.000001090 0.000000214 45 1 -0.000001892 -0.000000739 0.000000253 46 1 0.000002920 -0.000000174 -0.000001000 47 1 0.000002977 -0.000001911 -0.000001853 48 1 0.000002588 -0.000000634 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004213 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000024 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -2.09D-11 DEPred=-4.33D-11 R= 4.83D-01 Trust test= 4.83D-01 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00201 0.00239 0.00413 0.00461 0.00485 Eigenvalues --- 0.00774 0.00991 0.01007 0.01472 0.01651 Eigenvalues --- 0.01723 0.01831 0.01911 0.02044 0.02107 Eigenvalues --- 0.02151 0.02155 0.02184 0.02191 0.02205 Eigenvalues --- 0.02211 0.02219 0.02234 0.02239 0.02260 Eigenvalues --- 0.02273 0.02291 0.02302 0.02386 0.02480 Eigenvalues --- 0.02521 0.02945 0.03573 0.04546 0.04691 Eigenvalues --- 0.04938 0.05209 0.05425 0.05567 0.05660 Eigenvalues --- 0.05700 0.06078 0.06754 0.06984 0.07372 Eigenvalues --- 0.08177 0.08616 0.08946 0.09671 0.12425 Eigenvalues --- 0.15080 0.15460 0.15678 0.15794 0.15912 Eigenvalues --- 0.15957 0.15972 0.15997 0.16005 0.16008 Eigenvalues --- 0.16018 0.16030 0.16205 0.17120 0.17901 Eigenvalues --- 0.18853 0.20003 0.20952 0.22011 0.22237 Eigenvalues --- 0.22833 0.22880 0.23272 0.24029 0.24313 Eigenvalues --- 0.24555 0.24575 0.24739 0.24950 0.25059 Eigenvalues --- 0.25310 0.25819 0.26063 0.26823 0.28634 Eigenvalues --- 0.28875 0.29732 0.30009 0.30571 0.32482 Eigenvalues --- 0.33368 0.34048 0.34203 0.34566 0.34621 Eigenvalues --- 0.34696 0.34949 0.35249 0.35400 0.35464 Eigenvalues --- 0.35513 0.35518 0.35577 0.35603 0.35694 Eigenvalues --- 0.35829 0.35980 0.36342 0.36872 0.37439 Eigenvalues --- 0.39644 0.40560 0.42261 0.42602 0.43697 Eigenvalues --- 0.44074 0.45283 0.45706 0.45891 0.46324 Eigenvalues --- 0.46756 0.47097 0.47442 0.47769 0.48077 Eigenvalues --- 0.48994 0.49370 0.50793 0.52005 0.53413 Eigenvalues --- 0.54104 0.54192 0.55931 0.60418 0.65621 Eigenvalues --- 0.69000 0.70336 1.30925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.39492874D-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= 2.00635490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 -0.00000 0.00000 -0.00000 -0.00000 3.24541 R3 2.55896 0.00000 0.00000 -0.00000 -0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 0.00000 0.00000 0.00000 0.00000 1.84014 R7 2.54734 -0.00000 0.00000 -0.00000 -0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 -0.00000 -0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 -0.00000 0.00000 -0.00000 -0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 -0.00000 0.00000 -0.00000 -0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 -0.00000 -0.00000 2.18777 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 0.00000 0.00000 0.00000 0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 R20 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 -0.00000 -0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 -0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 -0.00000 -0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R36 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R37 2.64523 0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 0.00000 0.00000 0.00000 0.00000 2.04855 R39 2.64341 0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 0.00000 0.00000 0.00000 0.00000 2.63470 R44 2.63581 0.00000 0.00000 0.00000 0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 0.00000 0.00000 0.00000 0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 -0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 -0.00000 -0.00000 2.25786 A6 1.79001 0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 -0.00000 0.00000 0.00000 0.00000 1.95495 A9 2.00716 -0.00000 0.00000 0.00000 0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 0.00000 0.00000 1.85810 A18 1.93152 0.00000 0.00000 -0.00000 -0.00000 1.93152 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 -0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 0.00000 0.00000 -0.00000 -0.00000 1.86625 A24 1.92048 0.00000 0.00000 0.00000 0.00000 1.92048 A25 1.90593 -0.00000 0.00000 -0.00000 -0.00000 1.90593 A26 1.92520 -0.00000 0.00000 0.00000 0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 0.00000 0.00000 1.92783 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 -0.00000 -0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 -0.00000 -0.00000 1.91664 A34 1.92512 -0.00000 0.00000 0.00000 0.00000 1.92512 A35 1.92845 0.00000 0.00000 0.00000 0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 -0.00000 0.00000 -0.00000 -0.00000 1.89846 A38 1.89426 -0.00000 0.00000 -0.00000 -0.00000 1.89426 A39 1.98767 -0.00000 0.00000 -0.00000 -0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 0.00000 0.00000 -0.00000 -0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 0.00000 0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 -0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 -0.00000 -0.00000 2.10593 A67 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 0.00000 0.00000 0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 -0.00000 0.00000 -0.00000 -0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 A83 2.14899 0.00000 0.00000 -0.00000 -0.00000 2.14899 A84 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 A85 3.14268 -0.00000 0.00000 -0.00000 -0.00000 3.14268 D1 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 -0.00000 0.00000 -0.00000 -0.00000 3.12135 D3 0.00730 0.00000 0.00000 0.00000 0.00000 0.00730 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11142 D5 1.21175 0.00000 0.00000 0.00000 0.00000 1.21176 D6 -0.90990 -0.00000 0.00000 0.00000 0.00000 -0.90990 D7 -3.00712 -0.00000 0.00000 0.00000 0.00000 -3.00712 D8 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D9 3.08294 -0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D12 -3.07727 -0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 0.00000 0.00000 -0.00000 -0.00000 0.07166 D14 -1.57957 -0.00000 0.00000 -0.00000 -0.00000 -1.57957 D15 2.56553 0.00000 0.00000 -0.00000 -0.00000 2.56553 D16 0.51207 -0.00000 0.00000 -0.00000 -0.00000 0.51207 D17 1.48217 -0.00000 0.00000 -0.00000 -0.00000 1.48217 D18 -0.65592 0.00000 0.00000 -0.00000 -0.00000 -0.65592 D19 -2.70937 -0.00000 0.00000 -0.00000 -0.00000 -2.70938 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 -0.00000 0.00000 0.00000 0.00000 3.13159 D22 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D26 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D27 -3.12794 0.00000 0.00000 0.00000 0.00000 -3.12794 D28 0.01236 0.00000 0.00000 -0.00000 -0.00000 0.01236 D29 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D30 0.93780 -0.00000 0.00000 -0.00000 -0.00000 0.93780 D31 3.06598 0.00000 0.00000 -0.00000 -0.00000 3.06598 D32 -1.10171 0.00000 0.00000 -0.00000 -0.00000 -1.10171 D33 3.06019 -0.00000 0.00000 -0.00000 -0.00000 3.06018 D34 -1.09482 0.00000 0.00000 -0.00000 -0.00000 -1.09482 D35 1.02067 -0.00000 0.00000 -0.00000 -0.00000 1.02067 D36 -1.11781 -0.00000 0.00000 -0.00000 -0.00000 -1.11781 D37 1.01037 0.00000 0.00000 -0.00000 -0.00000 1.01037 D38 3.12586 -0.00000 0.00000 -0.00000 -0.00000 3.12586 D39 -1.00423 -0.00000 0.00000 -0.00000 -0.00000 -1.00423 D40 1.11888 -0.00000 0.00000 -0.00000 -0.00000 1.11888 D41 -3.09978 0.00000 0.00000 -0.00000 -0.00000 -3.09978 D42 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D43 -0.99880 -0.00000 0.00000 -0.00000 -0.00000 -0.99880 D44 1.06573 -0.00000 0.00000 -0.00000 -0.00000 1.06573 D45 1.05736 0.00000 0.00000 -0.00000 -0.00000 1.05736 D46 -3.10272 -0.00000 0.00000 -0.00000 -0.00000 -3.10272 D47 -1.03819 0.00000 0.00000 -0.00000 -0.00000 -1.03819 D48 -0.02451 0.00000 0.00000 0.00000 0.00000 -0.02451 D49 -3.13252 0.00000 0.00000 0.00000 0.00000 -3.13252 D50 2.04489 -0.00000 0.00000 -0.00000 -0.00000 2.04489 D51 -1.06312 -0.00000 0.00000 -0.00000 -0.00000 -1.06312 D52 -2.12568 0.00000 0.00000 -0.00000 -0.00000 -2.12568 D53 1.04949 -0.00000 0.00000 -0.00000 -0.00000 1.04949 D54 1.01219 0.00000 0.00000 -0.00000 -0.00000 1.01219 D55 3.10668 0.00000 0.00000 -0.00000 -0.00000 3.10668 D56 -1.08205 0.00000 0.00000 -0.00000 -0.00000 -1.08205 D57 -1.12078 -0.00000 0.00000 -0.00000 -0.00000 -1.12078 D58 0.97372 -0.00000 0.00000 -0.00000 -0.00000 0.97371 D59 3.06817 -0.00000 0.00000 -0.00000 -0.00000 3.06817 D60 3.09383 -0.00000 0.00000 -0.00000 -0.00000 3.09383 D61 -1.09486 -0.00000 0.00000 -0.00000 -0.00000 -1.09486 D62 0.99960 -0.00000 0.00000 -0.00000 -0.00000 0.99960 D63 2.35119 0.00000 0.00000 0.00000 0.00000 2.35119 D64 -0.81208 0.00000 0.00000 0.00000 0.00000 -0.81208 D65 -1.79331 -0.00000 0.00000 0.00000 0.00000 -1.79331 D66 1.32661 -0.00000 0.00000 0.00000 0.00000 1.32661 D67 0.28815 -0.00000 0.00000 0.00000 0.00000 0.28815 D68 -2.87512 -0.00000 0.00000 0.00000 0.00000 -2.87512 D69 -0.01253 -0.00000 0.00000 -0.00000 -0.00000 -0.01253 D70 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D71 3.10390 -0.00000 0.00000 -0.00000 -0.00000 3.10390 D72 -0.02313 0.00000 0.00000 0.00000 0.00000 -0.02313 D73 2.85815 0.00000 0.00000 0.00000 0.00000 2.85815 D74 -0.28505 0.00000 0.00000 0.00000 0.00000 -0.28505 D75 -0.29869 0.00000 0.00000 0.00000 0.00000 -0.29869 D76 2.84130 0.00000 0.00000 -0.00000 -0.00000 2.84130 D77 3.12801 -0.00000 0.00000 -0.00000 -0.00000 3.12801 D78 -0.03280 0.00000 0.00000 -0.00000 -0.00000 -0.03280 D79 -0.01198 -0.00000 0.00000 -0.00000 -0.00000 -0.01198 D80 3.11038 0.00000 0.00000 -0.00000 -0.00000 3.11038 D81 -3.13144 -0.00000 0.00000 0.00000 0.00000 -3.13144 D82 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D83 0.00857 -0.00000 0.00000 0.00000 0.00000 0.00857 D84 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D85 0.00697 0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11559 0.00000 0.00000 0.00000 0.00000 -3.11559 D88 0.01649 -0.00000 0.00000 -0.00000 -0.00000 0.01649 D89 3.13942 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D90 0.00152 -0.00000 0.00000 -0.00000 -0.00000 0.00152 D91 0.00729 -0.00000 0.00000 -0.00000 -0.00000 0.00729 D92 -3.13061 -0.00000 0.00000 -0.00000 -0.00000 -3.13061 D93 3.14041 -0.00000 0.00000 0.00000 0.00000 3.14041 D94 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D96 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 -3.13442 -0.00000 0.00000 -0.00000 -0.00000 -3.13442 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00401 -0.00000 0.00000 0.00000 0.00000 0.00401 D101 -3.10955 -0.00000 0.00000 0.00000 0.00000 -3.10955 D102 0.02514 -0.00000 0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 -0.00000 -0.00000 -0.02118 D106 3.10764 0.00000 0.00000 -0.00000 -0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D116 3.13913 -0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 -0.00000 -0.00000 3.14049 D119 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D122 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D123 -0.01008 0.00000 0.00000 0.00000 0.00000 -0.01008 D124 -3.13906 0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.323700D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7351 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7174 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3541 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3427 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4044 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9738 -DE/DX = 0.0 ! ! R7 R(5,6) 1.348 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3459 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4487 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3194 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3596 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3196 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3012 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1577 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0815 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5502 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0914 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5601 -DE/DX = 0.0 ! ! R22 R(13,26) 1.524 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5346 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5065 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0931 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0919 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0921 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3669 -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) 1.4384 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4008 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4001 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0848 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3998 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3988 -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) 1.3942 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3948 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3865 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0823 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3856 -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) 89.498 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2129 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6609 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.8447 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3657 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.56 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3815 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0106 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.0017 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6939 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3033 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.394 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7841 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8204 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4359 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.1112 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4613 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6682 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9164 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1357 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6493 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6596 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9281 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.0354 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.202 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.306 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0061 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4568 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1191 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4884 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4527 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2594 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8153 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3012 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.492 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.883 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.7738 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5331 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8854 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3251 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.7792 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3543 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9189 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7113 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2471 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4463 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3014 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9545 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7858 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2596 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6303 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1872 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1736 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5679 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5247 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9051 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7667 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.8771 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.3559 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6031 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8938 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.5028 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5799 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3478 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0709 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6612 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0276 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2848 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6352 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.9942 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3694 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.542 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8034 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6545 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1066 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6934 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0976 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.716 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1864 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1229 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7454 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1278 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9578 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0621 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.031 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8399 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4181 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2711 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 69.4284 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -52.1333 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -172.2952 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3944 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.6394 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4852 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9352 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.3146 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.1058 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.5027 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.9941 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.3396 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.9219 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.5812 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.2357 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1904 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4271 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0874 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6981 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3384 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8969 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3656 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2177 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.708 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9361 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.7322 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.668 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.1234 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.3357 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.7285 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.4801 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.0457 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.8901 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.0988 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.5382 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.1069 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.6042 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -178.8721 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.227 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.0619 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.5823 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.7726 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.4836 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.4041 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.4804 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.1638 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9125 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.7922 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1315 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.994 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9997 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.9967 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.2159 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.7898 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7933 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2636 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7307 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2729 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.7131 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5289 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.749 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.009 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.51 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.732 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7182 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.884 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8406 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3252 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.7597 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3321 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1137 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.7945 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2221 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8795 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6867 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2118 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4185 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1602 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4912 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.93 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3996 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8542 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5099 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9446 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8758 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0873 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4178 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3707 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9322 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1119 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2796 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9001 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0135 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5892 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8057 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.23 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.164 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4402 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.001 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6051 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.2135 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.0545 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3516 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0836 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9592 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0818 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.3566 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.5209 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9589 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.018 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0818 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8591 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0003 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9367 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9402 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0031 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3614 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0839 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5773 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962886 7.941644 6.658585 2 9 0 -2.021691 10.798238 2.891793 3 9 0 2.340141 9.548745 -0.065751 4 8 0 1.107772 8.410796 4.429550 5 7 0 1.137141 11.162238 5.060788 6 7 0 2.176264 10.890389 5.875291 7 7 0 2.718786 12.534248 4.423066 8 7 0 -0.480999 7.355521 6.489422 9 7 0 3.709344 4.232379 12.048027 10 6 0 3.097602 11.737378 5.457417 11 6 0 1.480010 12.138095 4.199635 12 6 0 -0.086306 10.389859 5.134539 13 6 0 -0.045584 9.171305 4.177167 14 6 0 -1.328662 8.303239 4.362004 15 6 0 -1.298345 7.074222 3.443591 16 6 0 -1.460462 7.856826 5.794843 17 6 0 -2.194803 7.253631 8.031952 18 6 0 -0.875208 7.013565 7.768233 19 6 0 2.936705 4.705309 11.327140 20 6 0 0.108121 6.427776 8.697543 21 6 0 -0.141888 6.379939 10.075009 22 6 0 0.780123 5.813294 10.940729 23 6 0 1.975537 5.292002 10.432140 24 6 0 2.241598 5.342773 9.059781 25 6 0 1.310177 5.908490 8.201748 26 6 0 0.055291 9.666600 2.739412 27 6 0 1.169638 9.361763 1.958926 28 6 0 1.256974 9.855259 0.666157 29 6 0 0.273908 10.652391 0.102191 30 6 0 -0.842610 10.962913 0.872035 31 6 0 -0.929582 10.468189 2.162365 32 1 0 4.074054 11.786644 5.917621 33 1 0 0.802462 12.521180 3.448702 34 1 0 0.991271 7.991000 5.300416 35 1 0 -2.195765 8.921236 4.114663 36 1 0 -2.751501 7.047801 8.933986 37 1 0 -1.055165 6.803859 10.478655 38 1 0 0.585944 5.779298 12.006698 39 1 0 3.170578 4.938231 8.674164 40 1 0 1.505585 5.945793 7.136353 41 1 0 1.963360 8.748333 2.365242 42 1 0 0.385672 11.017539 -0.911554 43 1 0 -1.644740 11.582305 0.488388 44 1 0 -0.932455 11.037364 4.898135 45 1 0 -0.174712 10.048367 6.167509 46 1 0 -0.408018 6.477762 3.652712 47 1 0 -2.184047 6.456679 3.607620 48 1 0 -1.277991 7.380606 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820238 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664649 4.225886 4.798061 0.000000 5 N 5.453018 3.849059 5.507446 2.823076 0.000000 6 N 5.976580 5.150979 6.092851 3.062715 1.347996 7 N 7.640088 5.275476 5.404264 4.426992 2.188767 8 N 2.555761 5.212386 7.465880 2.807289 4.376125 9 N 9.344698 12.640881 13.299702 9.070200 10.171562 10 C 7.251201 5.802721 5.989094 4.010247 2.081227 11 C 6.587561 3.970841 5.063405 3.752889 1.345897 12 C 4.073228 2.990384 5.799839 2.416511 1.448734 13 C 4.022456 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977722 5.883571 2.439742 3.839578 15 C 3.722808 3.833536 5.628262 2.923687 5.025813 16 C 1.735085 4.170681 7.187053 2.960867 4.267567 17 C 1.717396 6.246234 9.560652 5.022284 5.933538 18 C 2.539891 6.278363 8.839508 4.126895 5.347083 19 C 8.189898 11.526688 12.394059 8.040670 9.175921 20 C 3.985000 7.572567 9.566487 4.811178 6.058053 21 C 4.697755 8.640233 10.910399 6.128396 7.046184 22 C 6.072623 9.873459 11.727312 7.017821 7.956907 23 C 6.756355 10.156441 11.333953 6.819895 8.000875 24 C 6.293371 9.272637 10.048643 5.668982 7.146884 25 C 4.977362 7.950258 9.091965 4.531223 6.123516 26 C 5.238776 2.370164 3.619858 2.354003 2.965825 27 C 6.417264 3.621917 2.346136 2.648047 3.586686 28 C 7.574849 4.073366 1.342717 4.033840 4.586430 29 C 7.798159 3.615651 2.348522 4.944301 5.058933 30 C 6.863512 2.344520 3.606829 4.793037 4.637327 31 C 5.543803 1.354142 4.062138 3.677473 3.626831 32 H 8.053047 6.876822 6.619318 4.733871 3.122419 33 H 6.741909 3.354775 4.852958 4.236807 2.134843 34 H 4.181198 4.770744 5.748197 0.973760 3.183623 35 H 2.831892 2.246964 6.200328 3.357537 4.126197 36 H 2.453791 7.148881 10.638365 6.086188 6.859431 37 H 4.418924 8.628424 11.412580 6.622100 7.290745 38 H 6.772906 10.727116 12.768319 8.038051 8.804859 39 H 7.120563 9.733198 9.916278 5.859234 7.478610 40 H 4.917206 7.348754 8.096175 3.682564 5.626279 41 H 6.584181 4.512205 2.586957 2.259941 3.711542 42 H 8.830683 4.506544 2.587024 5.986981 6.021172 43 H 7.284453 2.556015 4.507962 5.759128 5.368627 44 H 4.099429 2.295435 6.129113 3.358713 2.079730 45 H 3.528930 3.834573 6.740002 2.710517 2.046094 46 H 4.207799 4.674340 5.550701 2.576377 5.129767 47 H 3.481393 4.403169 6.597181 3.915382 5.940057 48 H 4.618334 3.532672 4.883504 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464695 6.428660 0.000000 9 N 9.207720 11.315576 7.629618 0.000000 10 C 1.319421 1.359553 5.750835 10.006767 0.000000 11 C 2.202126 1.319630 5.653468 11.360788 2.087867 12 C 2.432790 3.601824 3.346447 10.005890 3.472366 13 C 3.282603 4.360228 2.972068 10.022121 4.254808 14 C 4.611712 5.855510 2.478429 10.051286 5.708332 15 C 5.705191 6.848985 3.166113 10.353228 6.717505 16 C 4.736534 6.420760 1.301190 8.886271 5.995706 17 C 6.081400 8.065502 2.308009 7.753436 7.398768 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279864 10.440594 6.489055 1.157718 9.161306 20 C 5.670736 7.897830 2.466489 5.386494 6.901253 21 C 6.584499 8.831955 3.731379 4.830817 7.779371 22 C 7.306488 9.560835 4.876784 3.507953 8.398345 23 C 7.221295 9.439889 5.083080 2.596146 8.218867 24 C 6.396976 8.569956 4.250933 3.509539 7.389232 25 C 5.566133 7.756500 2.869542 4.833137 6.685970 26 C 3.978684 4.260552 4.437485 11.381264 4.575077 27 C 4.322952 4.305405 5.222548 11.599597 4.647584 28 C 5.389960 4.840273 6.571123 12.929728 5.466851 29 C 6.083115 5.309310 7.227445 13.990059 6.150520 30 C 5.843923 5.269009 6.685738 13.817495 6.095145 31 C 4.859048 4.763397 5.349146 12.575025 5.355970 32 H 2.099207 2.151594 6.380464 9.735595 1.080589 33 H 3.230347 2.149850 6.130032 12.292379 3.149119 34 H 3.184517 4.939145 1.996284 8.188125 4.300771 35 H 5.108034 6.107518 3.321350 10.945042 6.144377 36 H 6.957297 8.965129 3.350487 7.704957 8.263817 37 H 6.952182 9.151514 4.067920 5.637018 8.172999 38 H 8.139197 10.377371 5.836367 3.485726 9.203273 39 H 6.652108 8.716388 4.893914 3.488760 7.522047 40 H 5.146758 7.227829 2.520390 5.649503 6.236650 41 H 4.117545 4.374753 4.992362 10.825831 4.447746 42 H 7.020232 6.016810 8.302768 15.001198 6.959636 43 H 6.640598 5.952163 7.431852 14.707579 6.870597 44 H 3.261989 3.974659 4.036332 10.907569 4.128459 45 H 2.514256 4.194641 2.729260 9.137401 3.750337 46 H 5.575810 6.859400 2.970305 9.616430 6.573423 47 H 6.619096 7.851087 3.465988 10.531858 7.694371 48 H 6.029976 6.829786 4.171025 11.311917 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956445 2.519249 1.506547 2.483372 17 C 7.214492 4.762005 4.812067 3.914128 4.678556 18 C 6.674035 4.354087 4.270817 3.670323 4.345716 19 C 10.400461 8.933141 8.942107 8.924773 9.257308 20 C 7.397364 5.332064 5.290026 4.937469 5.477230 21 C 8.384923 6.363238 6.525760 6.143773 6.767210 22 C 9.270129 7.443621 7.596302 7.343461 7.881437 23 C 9.271389 7.635701 7.632733 7.538689 7.920507 24 C 8.389126 6.804392 6.612774 6.601532 6.860809 25 C 7.406330 5.607193 5.355493 5.238505 5.550079 26 C 3.204741 2.505950 1.524018 2.531182 3.008093 27 C 3.581219 3.566356 2.536460 3.624467 3.678045 28 C 4.212666 4.696450 3.806788 4.770070 4.688066 29 C 4.522284 5.052049 4.347541 5.121792 5.142006 30 C 4.224754 4.366844 3.843046 4.414748 4.684283 31 C 3.570041 3.090480 2.553975 3.112023 3.646442 32 H 3.131142 4.457894 5.180791 6.613879 7.562435 33 H 1.081539 2.859105 3.531501 4.813194 5.838044 34 H 4.318447 2.634999 1.931290 2.521944 3.087171 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138234 5.719128 5.870144 4.950113 5.679507 37 H 8.620167 6.508277 6.806821 6.303678 7.044456 38 H 10.108605 8.302757 8.556057 8.275104 8.863080 39 H 8.643926 7.270247 6.963160 7.082454 7.203654 40 H 6.853434 5.127485 4.644011 4.613840 4.771988 41 H 3.884470 3.816379 2.738217 3.875897 3.821545 42 H 5.345791 6.096883 5.430436 6.173879 6.111706 43 H 4.883270 5.043547 4.687996 5.084986 5.401484 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763497 4.186623 46 H 5.991923 4.195690 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972971 4.402924 3.774322 2.455156 2.420963 23 C 6.315769 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758074 2.486972 3.723078 1.400146 26 C 3.861146 6.236692 5.761377 10.327925 6.781747 27 C 4.888407 7.255711 6.591166 10.609832 7.425905 28 C 6.138535 8.540385 7.941090 11.958262 8.807421 29 C 6.574915 8.973696 8.563277 12.979127 9.578879 30 C 5.853508 8.176284 7.947072 12.757353 9.094500 31 C 4.505103 6.810743 6.585069 11.495741 7.753084 32 H 6.788918 8.019799 7.120551 8.983416 7.223162 33 H 5.690466 7.598477 7.197690 11.301001 8.072299 34 H 2.504687 4.260995 3.244879 7.134555 3.842407 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817790 2.736316 2.724472 4.588993 2.160332 38 H 6.862292 5.069992 4.650051 2.672326 3.405782 39 H 6.185080 5.878846 4.636389 2.673430 3.405574 40 H 3.774802 4.025595 2.684694 4.598869 2.150006 41 H 4.927424 7.185824 6.345013 9.879730 6.994636 42 H 7.640293 10.040526 9.641594 14.004915 10.652592 43 H 6.486264 8.714663 8.629120 13.629426 9.850478 44 H 3.346446 5.072570 4.942843 9.818219 6.063547 45 H 2.568051 3.920136 3.501862 8.053011 4.426031 46 H 2.756480 4.792945 4.176465 8.557196 5.071411 47 H 2.695910 4.495550 4.397031 9.427639 5.582310 48 H 3.437557 5.712112 5.400470 10.232213 6.522816 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040647 9.090377 9.055524 7.963823 6.747981 27 C 8.745409 9.665203 9.434394 8.229430 7.135663 28 C 10.127249 11.051321 10.803428 9.580445 8.506759 29 C 10.857432 11.880531 11.761681 10.597276 9.443584 30 C 10.304824 11.424992 11.467205 10.398918 9.160043 31 C 8.941152 10.082203 10.179480 9.159728 7.891865 32 H 8.018136 8.471276 8.183217 7.399632 6.885416 33 H 9.083754 10.056177 10.119562 9.224145 8.159467 34 H 5.164911 6.049803 5.881153 4.765422 3.585565 35 H 6.797229 8.069101 8.395333 7.546507 6.170294 36 H 2.925415 4.245396 5.260435 5.277687 4.281521 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335579 9.140760 8.776173 7.516123 6.523509 42 H 11.936927 12.950536 12.805813 11.622175 10.488535 43 H 11.010290 12.182483 12.310667 11.291774 10.020960 44 H 7.008326 8.169258 8.490631 7.734486 6.499893 45 H 5.359758 6.452223 6.740450 6.028799 4.845783 46 H 6.428553 7.414067 7.283406 6.127402 4.895916 47 H 6.782582 7.935662 8.076675 7.110076 5.797941 48 H 7.827490 8.928394 8.918413 7.807383 6.525357 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476034 6.264508 7.038953 7.092958 33 H 3.034795 3.512288 3.880241 3.869222 3.431278 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741192 4.020846 4.968500 5.019573 4.063756 36 H 7.287588 8.329539 9.607637 10.007336 9.163353 37 H 8.326120 9.169428 10.532908 11.146687 10.470438 38 H 10.063563 10.683281 12.069450 12.867078 12.364925 39 H 8.202668 8.286484 9.589954 10.701450 10.643105 40 H 5.939768 6.211881 7.563674 8.552691 8.362248 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349248 3.698022 4.806162 5.522567 5.295056 47 H 4.008991 4.733382 5.660669 5.994462 5.439579 48 H 2.668671 3.179043 3.942078 4.286191 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978155 4.163942 0.000000 34 H 4.435483 4.928631 4.897655 0.000000 35 H 2.794235 7.125436 4.732067 3.525415 0.000000 36 H 7.802135 8.839870 8.525073 5.301019 5.200431 37 H 9.088661 8.481749 9.249799 5.693098 6.803282 38 H 11.008788 9.237532 10.896750 7.073198 8.938339 39 H 9.476036 7.437443 9.508656 5.044893 8.090180 40 H 7.150011 6.495990 7.571583 2.796078 5.628842 41 H 3.371672 5.128914 4.093402 3.183356 4.515383 42 H 3.388311 7.799572 4.631035 6.936517 6.026704 43 H 2.134222 7.888151 3.953952 6.557564 4.531533 44 H 2.794352 5.163904 2.704164 3.625312 2.586073 45 H 4.097225 4.597398 3.802839 2.518755 3.093421 46 H 4.291465 7.307736 6.166829 2.638717 3.062679 47 H 4.444621 8.538645 6.761853 3.911821 2.516202 48 H 3.115899 7.775868 5.644766 3.736533 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307177 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291963 4.959199 4.300408 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262574 8.872426 10.181853 7.468383 5.552233 42 H 11.069568 12.229799 13.941325 11.687587 9.578394 43 H 9.649600 11.089932 13.089015 11.590424 9.267700 44 H 5.959332 7.005700 8.971314 8.263939 6.072705 45 H 4.826659 5.466993 7.273217 6.602104 4.537970 46 H 5.805921 6.864301 8.441854 6.355429 4.010065 47 H 5.389027 6.971802 8.869961 7.526457 5.130921 48 H 6.710892 8.106941 9.920530 8.073337 5.681930 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526543 6.486297 6.131786 4.755637 4.373540 47 H 4.898588 6.915767 6.024326 4.920831 4.846718 48 H 3.518230 5.189461 4.628736 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363023 0.0722636 0.0650261 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97688 -25.28390 -25.26894 -19.64577 -14.85312 Alpha occ. eigenvalues -- -14.78840 -14.78823 -14.77284 -14.75369 -10.64885 Alpha occ. eigenvalues -- -10.64391 -10.63964 -10.63808 -10.61684 -10.60912 Alpha occ. eigenvalues -- -10.60310 -10.60285 -10.59916 -10.59849 -10.59383 Alpha occ. eigenvalues -- -10.58948 -10.58426 -10.58358 -10.58151 -10.58062 Alpha occ. eigenvalues -- -10.57535 -10.57485 -10.57234 -10.57156 -10.56878 Alpha occ. eigenvalues -- -10.54829 -8.32318 -6.24287 -6.24062 -6.23881 Alpha occ. eigenvalues -- -1.37990 -1.36887 -1.20133 -1.16388 -1.09992 Alpha occ. eigenvalues -- -1.02392 -1.01363 -0.98928 -0.98835 -0.95059 Alpha occ. eigenvalues -- -0.93161 -0.91456 -0.90272 -0.87854 -0.86771 Alpha occ. eigenvalues -- -0.85973 -0.83974 -0.82854 -0.76829 -0.75021 Alpha occ. eigenvalues -- -0.73460 -0.72609 -0.71638 -0.71053 -0.69476 Alpha occ. eigenvalues -- -0.67915 -0.67632 -0.64498 -0.64198 -0.63009 Alpha occ. eigenvalues -- -0.62157 -0.61882 -0.60358 -0.59823 -0.58222 Alpha occ. eigenvalues -- -0.57709 -0.56988 -0.56251 -0.55421 -0.54490 Alpha occ. eigenvalues -- -0.53761 -0.53417 -0.53110 -0.52396 -0.51742 Alpha occ. eigenvalues -- -0.50836 -0.50750 -0.50600 -0.49629 -0.49447 Alpha occ. eigenvalues -- -0.48482 -0.47933 -0.47487 -0.47102 -0.46509 Alpha occ. eigenvalues -- -0.45548 -0.44957 -0.44595 -0.43990 -0.43419 Alpha occ. eigenvalues -- -0.43136 -0.42601 -0.42169 -0.41375 -0.41029 Alpha occ. eigenvalues -- -0.40323 -0.40175 -0.37301 -0.36121 -0.35546 Alpha occ. eigenvalues -- -0.35161 -0.34948 -0.34559 -0.32904 -0.32358 Alpha occ. eigenvalues -- -0.31763 -0.30097 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0.57148 0.57791 Alpha virt. eigenvalues -- 0.58234 0.58839 0.59192 0.60039 0.60611 Alpha virt. eigenvalues -- 0.60710 0.61536 0.61894 0.62142 0.62630 Alpha virt. eigenvalues -- 0.62707 0.63134 0.63256 0.63981 0.64261 Alpha virt. eigenvalues -- 0.64467 0.64866 0.65268 0.66184 0.66813 Alpha virt. eigenvalues -- 0.67781 0.68156 0.69437 0.69755 0.70228 Alpha virt. eigenvalues -- 0.70249 0.70970 0.71664 0.72607 0.73398 Alpha virt. eigenvalues -- 0.74227 0.74715 0.75035 0.76009 0.77264 Alpha virt. eigenvalues -- 0.77312 0.77945 0.78463 0.79680 0.81068 Alpha virt. eigenvalues -- 0.81126 0.81857 0.82537 0.82803 0.83331 Alpha virt. eigenvalues -- 0.83555 0.83887 0.84356 0.85096 0.85796 Alpha virt. eigenvalues -- 0.86425 0.86713 0.87260 0.87336 0.88437 Alpha virt. eigenvalues -- 0.88747 0.89112 0.89402 0.89801 0.90579 Alpha virt. eigenvalues -- 0.91297 0.91567 0.92219 0.92565 0.92696 Alpha virt. eigenvalues -- 0.93276 0.93931 0.94552 0.95277 0.95922 Alpha virt. eigenvalues -- 0.96626 0.96858 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-0.000013 0.000743 0.000055 -0.000035 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000038 -0.000007 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005650 -0.009269 0.005819 -0.001817 0.000060 0.007812 27 C 0.000230 -0.000171 -0.000079 0.000450 0.000015 0.000099 28 C 0.002619 0.000009 0.000000 0.000001 0.000001 -0.000093 29 C -0.027194 -0.000013 -0.000000 -0.000001 -0.000000 -0.000020 30 C 0.367079 0.000287 -0.000001 0.000004 -0.000000 -0.000067 31 C -0.027216 0.000504 0.000061 0.000050 0.000056 0.001272 32 H 0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000022 0.000714 -0.000077 -0.000000 0.000000 0.000000 34 H -0.000000 0.000068 0.002797 0.000124 -0.000048 -0.000033 35 H 0.000005 0.000820 0.000115 0.004651 -0.003326 -0.003205 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000023 -0.000015 0.000038 0.000002 -0.000001 42 H -0.004507 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.513953 0.000004 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000004 0.525927 -0.018720 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018720 0.521645 -0.000011 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000011 0.547197 -0.026183 -0.024901 47 H -0.000000 -0.000001 -0.000002 -0.026183 0.554955 -0.025302 48 H -0.000001 -0.000006 -0.000002 -0.024901 -0.025302 0.550875 Mulliken charges: 1 1 S 0.320802 2 F -0.303247 3 F -0.307467 4 O -0.610114 5 N -0.298140 6 N -0.287584 7 N -0.520441 8 N -0.528858 9 N -0.506239 10 C 0.193529 11 C 0.277968 12 C -0.090765 13 C 0.264432 14 C -0.152719 15 C -0.340197 16 C 0.063055 17 C -0.385025 18 C 0.253521 19 C 0.257563 20 C 0.069881 21 C -0.151125 22 C -0.109867 23 C 0.044104 24 C -0.105977 25 C -0.141040 26 C -0.038776 27 C -0.172403 28 C 0.347548 29 C -0.175307 30 C -0.170273 31 C 0.305667 32 H 0.159985 33 H 0.177564 34 H 0.362417 35 H 0.153114 36 H 0.201491 37 H 0.152868 38 H 0.171074 39 H 0.171588 40 H 0.162823 41 H 0.179475 42 H 0.168603 43 H 0.169713 44 H 0.171298 45 H 0.170719 46 H 0.144842 47 H 0.139059 48 H 0.140863 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.320802 2 F -0.303247 3 F -0.307467 4 O -0.247697 5 N -0.298140 6 N -0.287584 7 N -0.520441 8 N -0.528858 9 N -0.506239 10 C 0.353514 11 C 0.455532 12 C 0.251251 13 C 0.264432 14 C 0.000395 15 C 0.084567 16 C 0.063055 17 C -0.183535 18 C 0.253521 19 C 0.257563 20 C 0.069881 21 C 0.001743 22 C 0.061207 23 C 0.044104 24 C 0.065611 25 C 0.021783 26 C -0.038776 27 C 0.007072 28 C 0.347548 29 C -0.006704 30 C -0.000561 31 C 0.305667 Electronic spatial extent (au): = 99939.9671 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3732 Y= 0.5528 Z= -2.7304 Tot= 10.7408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8326 YY= -194.8674 ZZ= -225.6870 XY= -86.0106 XZ= -77.9141 YZ= -5.6173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2964 YY= 11.2616 ZZ= -19.5580 XY= -86.0106 XZ= -77.9141 YZ= -5.6173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.5194 YYY= -5051.9850 ZZZ= -3801.0937 XYY= -904.4838 XXY= -1656.2516 XXZ= -1180.6303 XZZ= -884.0674 YZZ= -1532.9153 YYZ= -1186.2668 XYZ= -487.5461 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3979.5351 YYYY= -92515.1148 ZZZZ= -57551.4748 XXXY= -2050.2685 XXXZ= -2586.4475 YYYX= -10706.2723 YYYZ= -26751.5918 ZZZX= -11187.3325 ZZZY= -23487.0283 XXYY= -15921.1237 XXZZ= -10527.6444 YYZZ= -21472.5584 XXYZ= -8262.1489 YYXZ= -4367.8381 ZZXY= -4796.5521 N-N= 3.126946188551D+03 E-N=-1.045394973846D+04 KE= 1.782436845551D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\09-Jan-2024\0\\# m062x/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,-2.962 8855531,7.9416436685,6.6585847387\F,-2.0216911922,10.7982377684,2.8917 931302\F,2.3401414645,9.5487449763,-0.0657505078\O,1.1077720195,8.4107 960186,4.4295503883\N,1.1371410278,11.1622380415,5.0607879545\N,2.1762 642565,10.8903894944,5.8752908438\N,2.718785728,12.5342477454,4.423066 1981\N,-0.4809990653,7.3555205205,6.4894224467\N,3.709343643,4.2323792 382,12.0480269654\C,3.097601872,11.7373784631,5.4574169538\C,1.4800104 64,12.138094657,4.1996352857\C,-0.0863061452,10.3898594628,5.134538866 1\C,-0.0455836499,9.1713052069,4.1771665724\C,-1.3286618812,8.30323922 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42381,5.7792977382,12.0066983209\H,3.1705778682,4.9382314212,8.6741641 613\H,1.505585165,5.9457932893,7.1363531226\H,1.9633598904,8.748332924 ,2.365241826\H,0.3856715103,11.017538518,-0.9115544527\H,-1.6447399384 ,11.5823053391,0.4883879198\H,-0.9324551097,11.0373637285,4.8981346121 \H,-0.1747123663,10.048367044,6.1675086879\H,-0.4080175045,6.477761734 2,3.6527121022\H,-2.184046816,6.456679006,3.6076199519\H,-1.2779913225 ,7.3806062534,2.3953261217\\Version=ES64L-G16RevA.03\HF=-1794.8781694\ RMSD=5.165e-09\RMSF=1.583e-06\Dipole=-4.0811439,0.2174823,-1.0742201\Q uadrupole=6.1681455,8.3727231,-14.5408686,-63.9467838,-57.9272541,-4.1 762888\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 2 days 4 hours 2 minutes 49.5 seconds. Elapsed time: 0 days 13 hours 2 minutes 22.9 seconds. File lengths (MBytes): RWF= 300 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 13:30:12 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-55,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-23830.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9628855531,7.9416436685,6.6585847387 F,0,-2.0216911922,10.7982377684,2.8917931302 F,0,2.3401414645,9.5487449763,-0.0657505078 O,0,1.1077720195,8.4107960186,4.4295503883 N,0,1.1371410278,11.1622380415,5.0607879545 N,0,2.1762642565,10.8903894944,5.8752908438 N,0,2.718785728,12.5342477454,4.4230661981 N,0,-0.4809990653,7.3555205205,6.4894224467 N,0,3.709343643,4.2323792382,12.0480269654 C,0,3.097601872,11.7373784631,5.4574169538 C,0,1.480010464,12.138094657,4.1996352857 C,0,-0.0863061452,10.3898594628,5.1345388661 C,0,-0.0455836499,9.1713052069,4.1771665724 C,0,-1.3286618812,8.3032392292,4.362004077 C,0,-1.2983454193,7.0742222197,3.4435910356 C,0,-1.4604618015,7.8568256473,5.7948429156 C,0,-2.1948032568,7.2536313546,8.0319523964 C,0,-0.8752076734,7.0135646842,7.7682325815 C,0,2.9367049521,4.7053092548,11.3271399637 C,0,0.1081207629,6.4277755281,8.6975426459 C,0,-0.1418878066,6.3799388412,10.0750091251 C,0,0.7801230551,5.813294338,10.9407292027 C,0,1.975537304,5.2920016075,10.4321395482 C,0,2.2415980053,5.3427725862,9.0597805629 C,0,1.3101767352,5.9084895272,8.2017481029 C,0,0.0552905278,9.6665999748,2.7394119475 C,0,1.1696377613,9.3617626697,1.9589255577 C,0,1.256974222,9.8552585155,0.6661568533 C,0,0.2739084169,10.6523905417,0.1021908073 C,0,-0.8426098388,10.9629126348,0.8720345058 C,0,-0.9295815575,10.4681887342,2.1623646907 H,0,4.07405365,11.7866444481,5.9176206459 H,0,0.8024619938,12.5211796579,3.4487015335 H,0,0.9912714066,7.9909995015,5.3004160526 H,0,-2.1957645101,8.9212360196,4.114662914 H,0,-2.7515006966,7.0478006309,8.933986334 H,0,-1.0551648354,6.8038585959,10.4786547905 H,0,0.5859442381,5.7792977382,12.0066983209 H,0,3.1705778682,4.9382314212,8.6741641613 H,0,1.505585165,5.9457932893,7.1363531226 H,0,1.9633598904,8.748332924,2.365241826 H,0,0.3856715103,11.017538518,-0.9115544527 H,0,-1.6447399384,11.5823053391,0.4883879198 H,0,-0.9324551097,11.0373637285,4.8981346121 H,0,-0.1747123663,10.048367044,6.1675086879 H,0,-0.4080175045,6.4777617342,3.6527121022 H,0,-2.184046816,6.456679006,3.6076199519 H,0,-1.2779913225,7.3806062534,2.3953261217 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7351 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7174 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3541 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3427 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4044 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9738 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.348 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3459 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4487 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3194 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3596 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3196 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3012 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3812 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1577 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0815 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5502 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0914 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0915 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5601 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.524 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5346 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5065 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0931 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0919 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0921 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3669 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0798 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4743 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4384 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4008 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4001 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3859 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0848 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.3998 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.084 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.3988 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.387 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0841 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0838 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3942 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3948 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3865 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0823 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3856 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3913 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0833 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3847 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.498 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 107.2129 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.6609 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.8447 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.3657 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.56 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3815 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.0106 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.0017 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.6939 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.3033 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.394 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.7841 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.8204 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 111.4359 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 109.1112 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4613 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.6682 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.9164 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 109.1357 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.6493 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.6596 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.9281 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 110.0354 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.202 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.306 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.0061 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.4568 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 108.1191 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4884 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.4527 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2594 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 109.8153 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.3012 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.492 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.883 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.7738 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.5331 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.8854 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.3251 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.7792 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.3543 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.9189 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7113 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.2471 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.4463 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.3014 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 120.9545 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 119.7858 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 119.2596 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.6303 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1872 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 119.1736 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.5679 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.5247 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9051 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 119.7667 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 119.8771 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 120.3559 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.6031 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.8938 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.5028 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.5799 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3478 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 120.0709 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6612 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.0276 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.2848 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.6352 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.9942 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3694 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.542 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8034 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6545 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.2 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.1066 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.6934 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.0976 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.716 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.1864 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.1229 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.7454 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.1278 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9578 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0621 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.031 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.8399 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.4181 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.2711 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 69.4284 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -52.1333 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -172.2952 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.3944 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 176.6394 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.4852 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) 179.9352 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -176.3146 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 4.1058 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -90.5027 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 146.9941 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 29.3396 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 84.9219 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -37.5812 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -155.2357 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.1904 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.4271 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0874 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6981 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.3384 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.8969 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.3656 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -179.2177 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.708 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.9361 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.7322 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.668 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.1234 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.3357 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.7285 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.4801 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.0457 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 57.8901 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 179.0988 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -57.5382 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 64.1069 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -177.6042 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -178.8721 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -57.227 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 61.0619 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.5823 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -177.7726 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -59.4836 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -1.4041 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.4804 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 117.1638 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.9125 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -121.7922 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1315 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.994 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.9997 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.9967 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.2159 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.7898 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 175.7933 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.2636 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.7307 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2729 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 134.7131 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.5289 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -102.749 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.009 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 16.51 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.732 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.7182 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.884 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.8406 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.3252 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 163.7597 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -16.3321 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -17.1137 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 162.7945 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.2221 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.8795 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6867 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.2118 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4185 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.1602 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.4912 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) -179.93 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3996 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8542 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.5099 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.9446 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8758 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0873 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.4178 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.3707 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9322 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1119 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2796 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9001 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0135 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5892 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8057 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.23 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -178.164 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 1.4402 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.001 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.6051 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -1.2135 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 178.0545 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.3516 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) -0.0836 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9592 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0818 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.3566 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.5209 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9589 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.018 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) -0.0818 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.8591 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.0003 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.9367 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9402 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.0031 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.3614 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) 0.0839 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.5773 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.8548 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962886 7.941644 6.658585 2 9 0 -2.021691 10.798238 2.891793 3 9 0 2.340141 9.548745 -0.065751 4 8 0 1.107772 8.410796 4.429550 5 7 0 1.137141 11.162238 5.060788 6 7 0 2.176264 10.890389 5.875291 7 7 0 2.718786 12.534248 4.423066 8 7 0 -0.480999 7.355521 6.489422 9 7 0 3.709344 4.232379 12.048027 10 6 0 3.097602 11.737378 5.457417 11 6 0 1.480010 12.138095 4.199635 12 6 0 -0.086306 10.389859 5.134539 13 6 0 -0.045584 9.171305 4.177167 14 6 0 -1.328662 8.303239 4.362004 15 6 0 -1.298345 7.074222 3.443591 16 6 0 -1.460462 7.856826 5.794843 17 6 0 -2.194803 7.253631 8.031952 18 6 0 -0.875208 7.013565 7.768233 19 6 0 2.936705 4.705309 11.327140 20 6 0 0.108121 6.427776 8.697543 21 6 0 -0.141888 6.379939 10.075009 22 6 0 0.780123 5.813294 10.940729 23 6 0 1.975537 5.292002 10.432140 24 6 0 2.241598 5.342773 9.059781 25 6 0 1.310177 5.908490 8.201748 26 6 0 0.055291 9.666600 2.739412 27 6 0 1.169638 9.361763 1.958926 28 6 0 1.256974 9.855259 0.666157 29 6 0 0.273908 10.652391 0.102191 30 6 0 -0.842610 10.962913 0.872035 31 6 0 -0.929582 10.468189 2.162365 32 1 0 4.074054 11.786644 5.917621 33 1 0 0.802462 12.521180 3.448702 34 1 0 0.991271 7.991000 5.300416 35 1 0 -2.195765 8.921236 4.114663 36 1 0 -2.751501 7.047801 8.933986 37 1 0 -1.055165 6.803859 10.478655 38 1 0 0.585944 5.779298 12.006698 39 1 0 3.170578 4.938231 8.674164 40 1 0 1.505585 5.945793 7.136353 41 1 0 1.963360 8.748333 2.365242 42 1 0 0.385672 11.017539 -0.911554 43 1 0 -1.644740 11.582305 0.488388 44 1 0 -0.932455 11.037364 4.898135 45 1 0 -0.174712 10.048367 6.167509 46 1 0 -0.408018 6.477762 3.652712 47 1 0 -2.184047 6.456679 3.607620 48 1 0 -1.277991 7.380606 2.395326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820238 0.000000 3 F 8.713298 5.416076 0.000000 4 O 4.664649 4.225886 4.798061 0.000000 5 N 5.453018 3.849059 5.507446 2.823076 0.000000 6 N 5.976580 5.150979 6.092851 3.062715 1.347996 7 N 7.640088 5.275476 5.404264 4.426992 2.188767 8 N 2.555761 5.212386 7.465880 2.807289 4.376125 9 N 9.344698 12.640881 13.299702 9.070200 10.171562 10 C 7.251201 5.802721 5.989094 4.010247 2.081227 11 C 6.587561 3.970841 5.063405 3.752889 1.345897 12 C 4.073228 2.990384 5.799839 2.416511 1.448734 13 C 4.022456 2.864279 4.882263 1.404386 2.478596 14 C 2.841781 2.977722 5.883571 2.439742 3.839578 15 C 3.722808 3.833536 5.628262 2.923687 5.025813 16 C 1.735085 4.170681 7.187053 2.960867 4.267567 17 C 1.717396 6.246234 9.560652 5.022284 5.933538 18 C 2.539891 6.278363 8.839508 4.126895 5.347083 19 C 8.189898 11.526688 12.394059 8.040670 9.175921 20 C 3.985000 7.572567 9.566487 4.811178 6.058053 21 C 4.697755 8.640233 10.910399 6.128396 7.046184 22 C 6.072623 9.873459 11.727312 7.017821 7.956907 23 C 6.756355 10.156441 11.333953 6.819895 8.000875 24 C 6.293371 9.272637 10.048643 5.668982 7.146884 25 C 4.977362 7.950258 9.091965 4.531223 6.123516 26 C 5.238776 2.370164 3.619858 2.354003 2.965825 27 C 6.417264 3.621917 2.346136 2.648047 3.586686 28 C 7.574849 4.073366 1.342717 4.033840 4.586430 29 C 7.798159 3.615651 2.348522 4.944301 5.058933 30 C 6.863512 2.344520 3.606829 4.793037 4.637327 31 C 5.543803 1.354142 4.062138 3.677473 3.626831 32 H 8.053047 6.876822 6.619318 4.733871 3.122419 33 H 6.741909 3.354775 4.852958 4.236807 2.134843 34 H 4.181198 4.770744 5.748197 0.973760 3.183623 35 H 2.831892 2.246964 6.200328 3.357537 4.126197 36 H 2.453791 7.148881 10.638365 6.086188 6.859431 37 H 4.418924 8.628424 11.412580 6.622100 7.290745 38 H 6.772906 10.727116 12.768319 8.038051 8.804859 39 H 7.120563 9.733198 9.916278 5.859234 7.478610 40 H 4.917206 7.348754 8.096175 3.682564 5.626279 41 H 6.584181 4.512205 2.586957 2.259941 3.711542 42 H 8.830683 4.506544 2.587024 5.986981 6.021172 43 H 7.284453 2.556015 4.507962 5.759128 5.368627 44 H 4.099429 2.295435 6.129113 3.358713 2.079730 45 H 3.528930 3.834573 6.740002 2.710517 2.046094 46 H 4.207799 4.674340 5.550701 2.576377 5.129767 47 H 3.481393 4.403169 6.597181 3.915382 5.940057 48 H 4.618334 3.532672 4.883504 3.300186 5.219032 6 7 8 9 10 6 N 0.000000 7 N 2.259548 0.000000 8 N 4.464695 6.428660 0.000000 9 N 9.207720 11.315576 7.629618 0.000000 10 C 1.319421 1.359553 5.750835 10.006767 0.000000 11 C 2.202126 1.319630 5.653468 11.360788 2.087867 12 C 2.432790 3.601824 3.346447 10.005890 3.472366 13 C 3.282603 4.360228 2.972068 10.022121 4.254808 14 C 4.611712 5.855510 2.478429 10.051286 5.708332 15 C 5.705191 6.848985 3.166113 10.353228 6.717505 16 C 4.736534 6.420760 1.301190 8.886271 5.995706 17 C 6.081400 8.065502 2.308009 7.753436 7.398768 18 C 5.284362 7.388157 1.381191 6.860739 6.590713 19 C 8.279864 10.440594 6.489055 1.157718 9.161306 20 C 5.670736 7.897830 2.466489 5.386494 6.901253 21 C 6.584499 8.831955 3.731379 4.830817 7.779371 22 C 7.306488 9.560835 4.876784 3.507953 8.398345 23 C 7.221295 9.439889 5.083080 2.596146 8.218867 24 C 6.396976 8.569956 4.250933 3.509539 7.389232 25 C 5.566133 7.756500 2.869542 4.833137 6.685970 26 C 3.978684 4.260552 4.437485 11.381264 4.575077 27 C 4.322952 4.305405 5.222548 11.599597 4.647584 28 C 5.389960 4.840273 6.571123 12.929728 5.466851 29 C 6.083115 5.309310 7.227445 13.990059 6.150520 30 C 5.843923 5.269009 6.685738 13.817495 6.095145 31 C 4.859048 4.763397 5.349146 12.575025 5.355970 32 H 2.099207 2.151594 6.380464 9.735595 1.080589 33 H 3.230347 2.149850 6.130032 12.292379 3.149119 34 H 3.184517 4.939145 1.996284 8.188125 4.300771 35 H 5.108034 6.107518 3.321350 10.945042 6.144377 36 H 6.957297 8.965129 3.350487 7.704957 8.263817 37 H 6.952182 9.151514 4.067920 5.637018 8.172999 38 H 8.139197 10.377371 5.836367 3.485726 9.203273 39 H 6.652108 8.716388 4.893914 3.488760 7.522047 40 H 5.146758 7.227829 2.520390 5.649503 6.236650 41 H 4.117545 4.374753 4.992362 10.825831 4.447746 42 H 7.020232 6.016810 8.302768 15.001198 6.959636 43 H 6.640598 5.952163 7.431852 14.707579 6.870597 44 H 3.261989 3.974659 4.036332 10.907569 4.128459 45 H 2.514256 4.194641 2.729260 9.137401 3.750337 46 H 5.575810 6.859400 2.970305 9.616430 6.573423 47 H 6.619096 7.851087 3.465988 10.531858 7.694371 48 H 6.029976 6.829786 4.171025 11.311917 6.892291 11 12 13 14 15 11 C 0.000000 12 C 2.526602 0.000000 13 C 3.336133 1.550192 0.000000 14 C 4.756167 2.548380 1.560126 0.000000 15 C 5.825261 3.914306 2.550549 1.534563 0.000000 16 C 5.433261 2.956445 2.519249 1.506547 2.483372 17 C 7.214492 4.762005 4.812067 3.914128 4.678556 18 C 6.674035 4.354087 4.270817 3.670323 4.345716 19 C 10.400461 8.933141 8.942107 8.924773 9.257308 20 C 7.397364 5.332064 5.290026 4.937469 5.477230 21 C 8.384923 6.363238 6.525760 6.143773 6.767210 22 C 9.270129 7.443621 7.596302 7.343461 7.881437 23 C 9.271389 7.635701 7.632733 7.538689 7.920507 24 C 8.389126 6.804392 6.612774 6.601532 6.860809 25 C 7.406330 5.607193 5.355493 5.238505 5.550079 26 C 3.204741 2.505950 1.524018 2.531182 3.008093 27 C 3.581219 3.566356 2.536460 3.624467 3.678045 28 C 4.212666 4.696450 3.806788 4.770070 4.688066 29 C 4.522284 5.052049 4.347541 5.121792 5.142006 30 C 4.224754 4.366844 3.843046 4.414748 4.684283 31 C 3.570041 3.090480 2.553975 3.112023 3.646442 32 H 3.131142 4.457894 5.180791 6.613879 7.562435 33 H 1.081539 2.859105 3.531501 4.813194 5.838044 34 H 4.318447 2.634999 1.931290 2.521944 3.087171 35 H 4.885358 2.765288 2.165576 1.093144 2.160361 36 H 8.138234 5.719128 5.870144 4.950113 5.679507 37 H 8.620167 6.508277 6.806821 6.303678 7.044456 38 H 10.108605 8.302757 8.556057 8.275104 8.863080 39 H 8.643926 7.270247 6.963160 7.082454 7.203654 40 H 6.853434 5.127485 4.644011 4.613840 4.771988 41 H 3.884470 3.816379 2.738217 3.875897 3.821545 42 H 5.345791 6.096883 5.430436 6.173879 6.111706 43 H 4.883270 5.043547 4.687996 5.084986 5.401484 44 H 2.742171 1.091383 2.188267 2.814223 4.237460 45 H 3.313245 1.091540 2.178847 2.763497 4.186623 46 H 5.991923 4.195690 2.767957 2.164035 1.091870 47 H 6.786331 4.711890 3.502371 2.170383 1.092123 48 H 5.787556 4.240166 2.810763 2.172934 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430588 0.000000 18 C 2.224383 1.366935 0.000000 19 C 7.737793 6.609431 5.703029 0.000000 20 C 3.595595 2.535450 1.474348 4.228778 0.000000 21 C 4.715894 3.025208 2.502091 3.721552 1.400788 22 C 5.972971 4.402924 3.774322 2.455156 2.420963 23 C 6.315769 5.196213 4.264613 1.438429 2.790350 24 C 5.539452 4.938569 3.764853 2.455698 2.420779 25 C 4.155195 3.758074 2.486972 3.723078 1.400146 26 C 3.861146 6.236692 5.761377 10.327925 6.781747 27 C 4.888407 7.255711 6.591166 10.609832 7.425905 28 C 6.138535 8.540385 7.941090 11.958262 8.807421 29 C 6.574915 8.973696 8.563277 12.979127 9.578879 30 C 5.853508 8.176284 7.947072 12.757353 9.094500 31 C 4.505103 6.810743 6.585069 11.495741 7.753084 32 H 6.788918 8.019799 7.120551 8.983416 7.223162 33 H 5.690466 7.598477 7.197690 11.301001 8.072299 34 H 2.504687 4.260995 3.244879 7.134555 3.842407 35 H 2.120529 4.257471 4.328008 9.804902 5.703334 36 H 3.489344 1.079789 2.209215 6.600768 2.935604 37 H 4.817790 2.736316 2.724472 4.588993 2.160332 38 H 6.862292 5.069992 4.650051 2.672326 3.405782 39 H 6.185080 5.878846 4.636389 2.673430 3.405574 40 H 3.774802 4.025595 2.684694 4.598869 2.150006 41 H 4.927424 7.185824 6.345013 9.879730 6.994636 42 H 7.640293 10.040526 9.641594 14.004915 10.652592 43 H 6.486264 8.714663 8.629120 13.629426 9.850478 44 H 3.346446 5.072570 4.942843 9.818219 6.063547 45 H 2.568051 3.920136 3.501862 8.053011 4.426031 46 H 2.756480 4.792945 4.176465 8.557196 5.071411 47 H 2.695910 4.495550 4.397031 9.427639 5.582310 48 H 3.437557 5.712112 5.400470 10.232213 6.522816 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407206 1.399795 0.000000 24 C 2.790593 2.428017 1.398834 0.000000 25 C 2.416581 2.791422 2.407781 1.387012 0.000000 26 C 8.040647 9.090377 9.055524 7.963823 6.747981 27 C 8.745409 9.665203 9.434394 8.229430 7.135663 28 C 10.127249 11.051321 10.803428 9.580445 8.506759 29 C 10.857432 11.880531 11.761681 10.597276 9.443584 30 C 10.304824 11.424992 11.467205 10.398918 9.160043 31 C 8.941152 10.082203 10.179480 9.159728 7.891865 32 H 8.018136 8.471276 8.183217 7.399632 6.885416 33 H 9.083754 10.056177 10.119562 9.224145 8.159467 34 H 5.164911 6.049803 5.881153 4.765422 3.585565 35 H 6.797229 8.069101 8.395333 7.546507 6.170294 36 H 2.925415 4.245396 5.260435 5.277687 4.281521 37 H 1.084764 2.136121 3.387186 3.875129 3.403062 38 H 2.149868 1.084044 2.155844 3.408235 3.875416 39 H 3.874702 3.408420 2.154937 1.084139 2.150737 40 H 3.396814 3.875194 3.392714 2.145908 1.083809 41 H 8.335579 9.140760 8.776173 7.516123 6.523509 42 H 11.936927 12.950536 12.805813 11.622175 10.488535 43 H 11.010290 12.182483 12.310667 11.291774 10.020960 44 H 7.008326 8.169258 8.490631 7.734486 6.499893 45 H 5.359758 6.452223 6.740450 6.028799 4.845783 46 H 6.428553 7.414067 7.283406 6.127402 4.895916 47 H 6.782582 7.935662 8.076675 7.110076 5.797941 48 H 7.827490 8.928394 8.918413 7.807383 6.525357 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.403752 1.386512 0.000000 29 C 2.823918 2.432183 1.385603 0.000000 30 C 2.444126 2.791801 2.382758 1.391293 0.000000 31 C 1.394812 2.381657 2.719439 2.393039 1.384654 32 H 5.544913 5.476034 6.264508 7.038953 7.092958 33 H 3.034795 3.512288 3.880241 3.869222 3.431278 34 H 3.200381 3.616126 5.002241 5.883805 5.639677 35 H 2.741192 4.020846 4.968500 5.019573 4.063756 36 H 7.287588 8.329539 9.607637 10.007336 9.163353 37 H 8.326120 9.169428 10.532908 11.146687 10.470438 38 H 10.063563 10.683281 12.069450 12.867078 12.364925 39 H 8.202668 8.286484 9.589954 10.701450 10.643105 40 H 5.939768 6.211881 7.563674 8.552691 8.362248 41 H 2.150336 1.082305 2.147360 3.406036 3.873951 42 H 3.906884 3.405268 2.144583 1.083284 2.166298 43 H 3.409859 3.874792 3.381455 2.166818 1.083626 44 H 2.741299 3.983137 4.909237 4.960302 4.027791 45 H 3.456949 4.471116 5.687872 6.111807 5.415213 46 H 3.349248 3.698022 4.806162 5.522567 5.295056 47 H 4.008991 4.733382 5.660669 5.994462 5.439579 48 H 2.668671 3.179043 3.942078 4.286191 3.917001 31 32 33 34 35 31 C 0.000000 32 H 6.393484 0.000000 33 H 2.978155 4.163942 0.000000 34 H 4.435483 4.928631 4.897655 0.000000 35 H 2.794235 7.125436 4.732067 3.525415 0.000000 36 H 7.802135 8.839870 8.525073 5.301019 5.200431 37 H 9.088661 8.481749 9.249799 5.693098 6.803282 38 H 11.008788 9.237532 10.896750 7.073198 8.938339 39 H 9.476036 7.437443 9.508656 5.044893 8.090180 40 H 7.150011 6.495990 7.571583 2.796078 5.628842 41 H 3.371672 5.128914 4.093402 3.183356 4.515383 42 H 3.388311 7.799572 4.631035 6.936517 6.026704 43 H 2.134222 7.888151 3.953952 6.557564 4.531533 44 H 2.794352 5.163904 2.704164 3.625312 2.586073 45 H 4.097225 4.597398 3.802839 2.518755 3.093421 46 H 4.291465 7.307736 6.166829 2.638717 3.062679 47 H 4.444621 8.538645 6.761853 3.911821 2.516202 48 H 3.115899 7.775868 5.644766 3.736533 2.484344 36 37 38 39 40 36 H 0.000000 37 H 2.307177 0.000000 38 H 4.710541 2.465336 0.000000 39 H 6.291963 4.959199 4.300408 0.000000 40 H 4.750651 4.297057 4.959206 2.480372 0.000000 41 H 8.262574 8.872426 10.181853 7.468383 5.552233 42 H 11.069568 12.229799 13.941325 11.687587 9.578394 43 H 9.649600 11.089932 13.089015 11.590424 9.267700 44 H 5.959332 7.005700 8.971314 8.263939 6.072705 45 H 4.826659 5.466993 7.273217 6.602104 4.537970 46 H 5.805921 6.864301 8.441854 6.355429 4.010065 47 H 5.389027 6.971802 8.869961 7.526457 5.130921 48 H 6.710892 8.106941 9.920530 8.073337 5.681930 41 42 43 44 45 41 H 0.000000 42 H 4.286699 0.000000 43 H 4.957052 2.530093 0.000000 44 H 4.476712 5.957377 4.500020 0.000000 45 H 4.551777 7.167040 6.063527 1.778651 0.000000 46 H 3.526543 6.486297 6.131786 4.755637 4.373540 47 H 4.898588 6.915767 6.024326 4.920831 4.846718 48 H 3.518230 5.189461 4.628736 4.444696 4.750109 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.775670 1.773199 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363023 0.0722636 0.0650261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9461885514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-23830.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1278 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2200 1155. Error on total polarization charges = 0.00867 SCF Done: E(RM062X) = -1794.87816935 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0070 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13554628D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 2.19D+02 7.24D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 2.86D+01 7.19D-01. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 5.58D-01 1.01D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 4.95D-03 7.94D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.25D-05 7.12D-04. 144 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.56D-07 3.34D-05. 106 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 5.11D-10 1.48D-06. 15 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.58D-12 8.91D-08. 3 vectors produced by pass 8 Test12= 4.98D-14 1.00D-09 XBig12= 5.19D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 988 with 147 vectors. Isotropic polarizability for W= 0.000000 335.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97688 -25.28390 -25.26894 -19.64577 -14.85312 Alpha occ. eigenvalues -- -14.78840 -14.78823 -14.77284 -14.75369 -10.64885 Alpha occ. eigenvalues -- -10.64391 -10.63964 -10.63808 -10.61684 -10.60912 Alpha occ. eigenvalues -- -10.60310 -10.60285 -10.59916 -10.59849 -10.59383 Alpha occ. eigenvalues -- -10.58948 -10.58426 -10.58358 -10.58151 -10.58062 Alpha occ. eigenvalues -- -10.57535 -10.57485 -10.57234 -10.57156 -10.56878 Alpha occ. eigenvalues -- -10.54828 -8.32318 -6.24287 -6.24062 -6.23881 Alpha occ. eigenvalues -- -1.37990 -1.36887 -1.20133 -1.16388 -1.09992 Alpha occ. eigenvalues -- -1.02392 -1.01363 -0.98928 -0.98835 -0.95059 Alpha occ. eigenvalues -- -0.93161 -0.91456 -0.90272 -0.87854 -0.86771 Alpha occ. eigenvalues -- -0.85973 -0.83974 -0.82854 -0.76829 -0.75021 Alpha occ. eigenvalues -- -0.73460 -0.72609 -0.71638 -0.71053 -0.69476 Alpha occ. eigenvalues -- -0.67915 -0.67632 -0.64498 -0.64198 -0.63009 Alpha occ. eigenvalues -- -0.62157 -0.61882 -0.60358 -0.59823 -0.58222 Alpha occ. eigenvalues -- -0.57709 -0.56988 -0.56251 -0.55421 -0.54490 Alpha occ. eigenvalues -- -0.53761 -0.53417 -0.53110 -0.52396 -0.51742 Alpha occ. eigenvalues -- -0.50836 -0.50750 -0.50600 -0.49629 -0.49447 Alpha occ. eigenvalues -- -0.48482 -0.47933 -0.47487 -0.47102 -0.46509 Alpha occ. eigenvalues -- -0.45548 -0.44957 -0.44595 -0.43990 -0.43419 Alpha occ. eigenvalues -- -0.43136 -0.42601 -0.42169 -0.41375 -0.41029 Alpha occ. eigenvalues -- -0.40323 -0.40175 -0.37301 -0.36121 -0.35546 Alpha occ. eigenvalues -- -0.35161 -0.34948 -0.34559 -0.32904 -0.32358 Alpha occ. eigenvalues -- -0.31763 -0.30097 -0.28579 Alpha virt. eigenvalues -- -0.03610 -0.00220 0.00791 0.01554 0.02892 Alpha virt. eigenvalues -- 0.04427 0.05196 0.07325 0.07919 0.10099 Alpha virt. eigenvalues -- 0.11519 0.12456 0.13408 0.14089 0.14598 Alpha virt. eigenvalues -- 0.15340 0.16229 0.16767 0.17029 0.17700 Alpha virt. eigenvalues -- 0.18681 0.18960 0.19605 0.19823 0.20530 Alpha virt. eigenvalues -- 0.20897 0.21069 0.21688 0.21844 0.22153 Alpha virt. eigenvalues -- 0.22512 0.23070 0.23610 0.24214 0.25057 Alpha virt. eigenvalues -- 0.26049 0.26658 0.26949 0.27820 0.28405 Alpha virt. eigenvalues -- 0.28815 0.29706 0.30253 0.30904 0.32117 Alpha virt. eigenvalues -- 0.32508 0.33224 0.34018 0.34464 0.35842 Alpha virt. eigenvalues -- 0.36360 0.36712 0.37866 0.38656 0.39982 Alpha virt. eigenvalues -- 0.40563 0.42345 0.42986 0.43953 0.44583 Alpha virt. eigenvalues -- 0.47573 0.47936 0.48645 0.50391 0.51710 Alpha virt. eigenvalues -- 0.52824 0.53338 0.53917 0.54490 0.55317 Alpha virt. eigenvalues -- 0.55887 0.56708 0.56977 0.57148 0.57791 Alpha virt. eigenvalues -- 0.58234 0.58839 0.59192 0.60039 0.60611 Alpha virt. eigenvalues -- 0.60710 0.61536 0.61894 0.62142 0.62630 Alpha virt. eigenvalues -- 0.62707 0.63134 0.63256 0.63981 0.64261 Alpha virt. eigenvalues -- 0.64467 0.64866 0.65268 0.66184 0.66813 Alpha virt. eigenvalues -- 0.67781 0.68156 0.69437 0.69755 0.70228 Alpha virt. eigenvalues -- 0.70249 0.70970 0.71664 0.72607 0.73398 Alpha virt. eigenvalues -- 0.74227 0.74715 0.75035 0.76009 0.77264 Alpha virt. eigenvalues -- 0.77312 0.77945 0.78463 0.79680 0.81068 Alpha virt. eigenvalues -- 0.81126 0.81857 0.82537 0.82803 0.83331 Alpha virt. eigenvalues -- 0.83555 0.83887 0.84356 0.85096 0.85796 Alpha virt. eigenvalues -- 0.86425 0.86713 0.87260 0.87336 0.88437 Alpha virt. eigenvalues -- 0.88747 0.89112 0.89402 0.89801 0.90579 Alpha virt. eigenvalues -- 0.91297 0.91567 0.92219 0.92565 0.92696 Alpha virt. eigenvalues -- 0.93276 0.93931 0.94552 0.95277 0.95922 Alpha virt. eigenvalues -- 0.96626 0.96858 0.97821 0.98473 0.98779 Alpha virt. eigenvalues -- 0.99704 1.00352 1.00536 1.02060 1.03187 Alpha virt. eigenvalues -- 1.04106 1.04737 1.05596 1.06005 1.06307 Alpha virt. eigenvalues -- 1.07771 1.09649 1.10398 1.12881 1.14086 Alpha virt. eigenvalues -- 1.14514 1.14778 1.15405 1.16403 1.17157 Alpha virt. eigenvalues -- 1.17849 1.19399 1.19970 1.21446 1.21658 Alpha virt. eigenvalues -- 1.23050 1.23883 1.24886 1.25245 1.26921 Alpha virt. eigenvalues -- 1.28196 1.29031 1.29317 1.30701 1.31202 Alpha virt. eigenvalues -- 1.32082 1.32879 1.34453 1.35115 1.36511 Alpha virt. eigenvalues -- 1.37230 1.38288 1.38869 1.40157 1.40839 Alpha virt. eigenvalues -- 1.41542 1.41937 1.42506 1.43139 1.43389 Alpha virt. eigenvalues -- 1.43601 1.44127 1.44800 1.45026 1.46850 Alpha virt. eigenvalues -- 1.47087 1.47702 1.48896 1.49834 1.51084 Alpha virt. eigenvalues -- 1.51165 1.52532 1.54370 1.54753 1.55509 Alpha virt. eigenvalues -- 1.55897 1.56616 1.56886 1.58372 1.59052 Alpha virt. eigenvalues -- 1.59477 1.61401 1.63186 1.63788 1.66393 Alpha virt. eigenvalues -- 1.67912 1.70316 1.70610 1.71669 1.73386 Alpha virt. eigenvalues -- 1.74036 1.77134 1.79551 1.79598 1.79816 Alpha virt. eigenvalues -- 1.80582 1.81427 1.81906 1.83288 1.84114 Alpha virt. eigenvalues -- 1.84466 1.85072 1.86139 1.87220 1.87702 Alpha virt. eigenvalues -- 1.87802 1.89080 1.89356 1.89954 1.90333 Alpha virt. eigenvalues -- 1.91296 1.91650 1.92759 1.94233 1.94867 Alpha virt. eigenvalues -- 1.96129 1.96431 1.97004 1.97680 1.97700 Alpha virt. eigenvalues -- 1.98238 1.98545 1.99410 1.99799 2.00498 Alpha virt. eigenvalues -- 2.00887 2.00905 2.01829 2.02176 2.02875 Alpha virt. eigenvalues -- 2.04552 2.05308 2.05642 2.06970 2.08633 Alpha virt. eigenvalues -- 2.09270 2.09695 2.10559 2.11032 2.11657 Alpha virt. eigenvalues -- 2.12945 2.13654 2.13982 2.14870 2.15108 Alpha virt. eigenvalues -- 2.15706 2.17252 2.18569 2.18976 2.20251 Alpha virt. eigenvalues -- 2.20739 2.22027 2.23962 2.25530 2.26174 Alpha virt. eigenvalues -- 2.26431 2.27289 2.28298 2.29457 2.30246 Alpha virt. eigenvalues -- 2.30712 2.31350 2.31537 2.32318 2.33319 Alpha virt. eigenvalues -- 2.33493 2.35254 2.35320 2.36000 2.36462 Alpha virt. eigenvalues -- 2.37753 2.38340 2.38771 2.39557 2.40272 Alpha virt. eigenvalues -- 2.41736 2.42241 2.42957 2.43106 2.44066 Alpha virt. eigenvalues -- 2.44700 2.46004 2.46831 2.47027 2.48217 Alpha virt. eigenvalues -- 2.49847 2.50858 2.51510 2.51689 2.52529 Alpha virt. eigenvalues -- 2.53319 2.53922 2.54715 2.55306 2.56252 Alpha virt. eigenvalues -- 2.57707 2.58717 2.59994 2.60390 2.60508 Alpha virt. eigenvalues -- 2.61320 2.61735 2.64199 2.64726 2.65430 Alpha virt. eigenvalues -- 2.66305 2.66405 2.67046 2.67444 2.67561 Alpha virt. eigenvalues -- 2.68494 2.70196 2.70517 2.71623 2.71968 Alpha virt. eigenvalues -- 2.73755 2.74667 2.76218 2.77402 2.77449 Alpha virt. eigenvalues -- 2.78869 2.79198 2.81501 2.82903 2.84538 Alpha virt. eigenvalues -- 2.85287 2.85700 2.86120 2.87511 2.88932 Alpha virt. eigenvalues -- 2.90524 2.92023 2.92528 2.94085 2.95782 Alpha virt. eigenvalues -- 2.97256 2.98033 3.02937 3.04078 3.05066 Alpha virt. eigenvalues -- 3.06876 3.07569 3.09009 3.11454 3.14095 Alpha virt. eigenvalues -- 3.16958 3.17349 3.18712 3.19307 3.21130 Alpha virt. eigenvalues -- 3.22197 3.23611 3.26228 3.28445 3.31805 Alpha virt. eigenvalues -- 3.35034 3.35889 3.37248 3.38599 3.44458 Alpha virt. eigenvalues -- 3.45296 3.46705 3.47492 3.49137 3.50316 Alpha virt. eigenvalues -- 3.50406 3.57469 3.58349 3.78001 3.78977 Alpha virt. eigenvalues -- 3.82400 3.99856 4.04917 4.06751 4.07766 Alpha virt. eigenvalues -- 4.10882 4.12882 4.13978 4.16456 4.17052 Alpha virt. eigenvalues -- 4.19667 4.23597 4.26862 4.27781 4.31978 Alpha virt. eigenvalues -- 4.35227 4.40065 4.41576 4.43335 4.44949 Alpha virt. eigenvalues -- 4.46889 4.48147 4.53905 4.64382 4.65199 Alpha virt. eigenvalues -- 4.69759 4.76311 4.87568 4.91327 5.32617 Alpha virt. eigenvalues -- 5.79019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.271000 -0.000074 0.000000 -0.000333 -0.000011 -0.000002 2 F -0.000074 9.111718 0.000000 0.000018 -0.000082 -0.000001 3 F 0.000000 0.000000 9.102852 0.000000 -0.000000 -0.000000 4 O -0.000333 0.000018 0.000000 8.261285 -0.003736 0.002937 5 N -0.000011 -0.000082 -0.000000 -0.003736 6.773075 0.286461 6 N -0.000002 -0.000001 -0.000000 0.002937 0.286461 6.788559 7 N -0.000000 -0.000000 0.000000 -0.000053 -0.084820 -0.071638 8 N -0.086929 -0.000000 0.000000 -0.016385 0.000009 -0.000038 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000375 -0.125690 0.482499 11 C 0.000000 0.000005 -0.000001 0.000707 0.377700 -0.111298 12 C 0.001543 -0.006587 0.000000 -0.061242 0.243155 -0.052552 13 C 0.001262 0.003138 -0.000031 0.234816 -0.057379 -0.002545 14 C -0.057035 -0.008341 0.000000 -0.050877 0.004124 -0.000003 15 C 0.000368 -0.000059 -0.000000 -0.005709 -0.000102 0.000000 16 C 0.334310 0.000275 -0.000000 -0.008362 0.000090 -0.000035 17 C 0.318459 -0.000000 0.000000 -0.000035 0.000000 0.000001 18 C -0.079438 0.000000 0.000000 0.000400 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003916 -0.000000 -0.000000 0.000074 -0.000000 -0.000002 21 C 0.000237 -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 0.000036 0.000000 -0.000000 -0.000093 0.000000 0.000002 26 C -0.000204 -0.064405 0.003440 -0.055543 -0.005538 -0.000033 27 C 0.000003 0.002710 -0.040045 -0.008727 0.000685 0.000036 28 C 0.000000 -0.000027 0.284688 0.000672 -0.000006 0.000002 29 C 0.000000 0.002762 -0.044570 -0.000008 0.000023 0.000000 30 C -0.000001 -0.044187 0.003187 -0.000055 0.000005 0.000001 31 C -0.000027 0.279373 0.000140 0.002880 -0.001363 -0.000009 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005288 -0.047727 33 H -0.000000 -0.000056 -0.000000 0.000022 -0.045256 0.002898 34 H 0.000834 0.000002 -0.000000 0.289414 -0.000653 0.002466 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0.000000 0.000000 -0.000000 4 O 0.000000 0.003267 -0.002297 0.010854 0.000191 0.000008 5 N -0.000000 -0.033581 -0.034204 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002875 0.004717 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000117 -0.000208 0.000000 0.000000 -0.000000 8 N 0.000000 0.000206 0.002518 0.004331 -0.000276 0.000112 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000217 0.000026 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000310 0.003931 -0.000000 -0.000000 0.000001 12 C 0.000006 0.374984 0.382884 0.000428 -0.000072 0.000058 13 C -0.000125 -0.033062 -0.034708 -0.007031 0.004700 -0.008905 14 C 0.000001 0.001294 -0.009340 -0.035751 -0.031200 -0.031073 15 C 0.000001 -0.000095 0.000019 0.391091 0.388305 0.386875 16 C -0.000000 0.000367 0.004664 -0.008598 -0.003392 0.005831 17 C 0.000000 0.000000 -0.000089 -0.000005 -0.000099 0.000001 18 C -0.000000 -0.000013 0.000743 0.000055 -0.000035 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000038 -0.000007 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000008 0.000000 0.000000 26 C 0.005650 -0.009269 0.005819 -0.001817 0.000060 0.007812 27 C 0.000230 -0.000171 -0.000079 0.000450 0.000015 0.000099 28 C 0.002619 0.000009 0.000000 0.000001 0.000001 -0.000093 29 C -0.027194 -0.000013 -0.000000 -0.000001 -0.000000 -0.000020 30 C 0.367079 0.000287 -0.000001 0.000004 -0.000000 -0.000067 31 C -0.027216 0.000504 0.000061 0.000050 0.000056 0.001272 32 H 0.000000 0.000005 -0.000016 -0.000000 -0.000000 -0.000000 33 H 0.000022 0.000714 -0.000077 -0.000000 0.000000 0.000000 34 H -0.000000 0.000068 0.002797 0.000124 -0.000048 -0.000033 35 H 0.000005 0.000820 0.000115 0.004651 -0.003326 -0.003205 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000023 -0.000015 0.000038 0.000002 -0.000001 42 H -0.004507 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.513953 0.000004 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000004 0.525927 -0.018720 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018720 0.521645 -0.000011 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000011 0.547197 -0.026183 -0.024901 47 H -0.000000 -0.000001 -0.000002 -0.026183 0.554955 -0.025302 48 H -0.000001 -0.000006 -0.000002 -0.024901 -0.025302 0.550875 Mulliken charges: 1 1 S 0.320802 2 F -0.303247 3 F -0.307467 4 O -0.610113 5 N -0.298141 6 N -0.287584 7 N -0.520441 8 N -0.528859 9 N -0.506241 10 C 0.193529 11 C 0.277969 12 C -0.090765 13 C 0.264432 14 C -0.152719 15 C -0.340197 16 C 0.063056 17 C -0.385025 18 C 0.253522 19 C 0.257565 20 C 0.069881 21 C -0.151126 22 C -0.109866 23 C 0.044104 24 C -0.105977 25 C -0.141040 26 C -0.038776 27 C -0.172403 28 C 0.347548 29 C -0.175307 30 C -0.170273 31 C 0.305667 32 H 0.159985 33 H 0.177564 34 H 0.362417 35 H 0.153114 36 H 0.201491 37 H 0.152868 38 H 0.171073 39 H 0.171588 40 H 0.162823 41 H 0.179475 42 H 0.168603 43 H 0.169713 44 H 0.171298 45 H 0.170719 46 H 0.144842 47 H 0.139059 48 H 0.140863 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.320802 2 F -0.303247 3 F -0.307467 4 O -0.247697 5 N -0.298141 6 N -0.287584 7 N -0.520441 8 N -0.528859 9 N -0.506241 10 C 0.353514 11 C 0.455533 12 C 0.251251 13 C 0.264432 14 C 0.000395 15 C 0.084567 16 C 0.063056 17 C -0.183535 18 C 0.253522 19 C 0.257565 20 C 0.069881 21 C 0.001742 22 C 0.061208 23 C 0.044104 24 C 0.065611 25 C 0.021783 26 C -0.038776 27 C 0.007072 28 C 0.347548 29 C -0.006704 30 C -0.000561 31 C 0.305667 APT charges: 1 1 S -0.163798 2 F -0.623484 3 F -0.645025 4 O -0.879590 5 N -0.362584 6 N -0.300418 7 N -0.630624 8 N -0.751776 9 N -0.533461 10 C 0.291706 11 C 0.397306 12 C 0.302916 13 C 0.622148 14 C -0.005594 15 C 0.000010 16 C 0.497244 17 C -0.073591 18 C 0.156948 19 C 0.407912 20 C 0.302071 21 C -0.189738 22 C 0.042935 23 C -0.087745 24 C 0.064034 25 C -0.201355 26 C -0.027876 27 C -0.146557 28 C 0.654936 29 C -0.097442 30 C -0.042912 31 C 0.481879 32 H 0.072100 33 H 0.108494 34 H 0.513796 35 H 0.028277 36 H 0.135196 37 H 0.063969 38 H 0.068632 39 H 0.068636 40 H 0.092694 41 H 0.145240 42 H 0.091204 43 H 0.089201 44 H 0.033758 45 H 0.016780 46 H 0.028292 47 H -0.007173 48 H -0.007571 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.163798 2 F -0.623484 3 F -0.645025 4 O -0.365794 5 N -0.362584 6 N -0.300418 7 N -0.630624 8 N -0.751776 9 N -0.533461 10 C 0.363806 11 C 0.505800 12 C 0.353455 13 C 0.622148 14 C 0.022683 15 C 0.013557 16 C 0.497244 17 C 0.061605 18 C 0.156948 19 C 0.407912 20 C 0.302071 21 C -0.125769 22 C 0.111567 23 C -0.087745 24 C 0.132670 25 C -0.108661 26 C -0.027876 27 C -0.001317 28 C 0.654936 29 C -0.006238 30 C 0.046288 31 C 0.481879 Electronic spatial extent (au): = 99939.9672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3732 Y= 0.5528 Z= -2.7304 Tot= 10.7408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8327 YY= -194.8673 ZZ= -225.6871 XY= -86.0106 XZ= -77.9142 YZ= -5.6172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2964 YY= 11.2617 ZZ= -19.5581 XY= -86.0106 XZ= -77.9142 YZ= -5.6172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -275.5196 YYY= -5051.9844 ZZZ= -3801.0958 XYY= -904.4840 XXY= -1656.2519 XXZ= -1180.6310 XZZ= -884.0684 YZZ= -1532.9155 YYZ= -1186.2666 XYZ= -487.5463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3979.5361 YYYY= -92515.1086 ZZZZ= -57551.5069 XXXY= -2050.2693 XXXZ= -2586.4499 YYYX= -10706.2748 YYYZ= -26751.5905 ZZZX= -11187.3473 ZZZY= -23487.0331 XXYY= -15921.1261 XXZZ= -10527.6517 YYZZ= -21472.5584 XXYZ= -8262.1516 YYXZ= -4367.8392 ZZXY= -4796.5552 N-N= 3.126946188551D+03 E-N=-1.045394973544D+04 KE= 1.782436848081D+03 Exact polarizability: 370.481 -60.319 237.634 35.701 -87.686 398.777 Approx polarizability: 400.365 -69.619 247.870 18.092 -70.669 384.461 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5290 -0.0012 0.0008 0.0011 1.5882 3.4066 Low frequencies --- 13.3303 25.8590 27.0089 Diagonal vibrational polarizability: 82.3471712 93.5227867 73.8580453 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.1621 25.8218 26.9879 Red. masses -- 8.4560 6.1490 6.4330 Frc consts -- 0.0009 0.0024 0.0028 IR Inten -- 0.2339 0.1713 0.3719 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.15 -0.07 -0.00 0.10 0.02 0.05 0.02 -0.02 2 9 0.02 0.09 0.07 -0.04 -0.06 -0.08 -0.04 -0.07 0.07 3 9 -0.06 0.03 -0.03 0.08 0.03 0.06 -0.03 0.23 -0.04 4 8 -0.04 -0.07 -0.05 -0.04 -0.00 0.01 0.04 -0.06 -0.08 5 7 0.08 -0.10 0.05 -0.05 -0.05 0.06 0.02 -0.06 -0.03 6 7 0.06 -0.18 0.04 -0.13 -0.05 0.16 0.07 -0.08 -0.10 7 7 0.15 -0.17 0.08 0.04 -0.11 0.15 -0.03 -0.02 -0.07 8 7 -0.03 0.01 -0.02 -0.04 -0.04 -0.04 0.03 -0.07 -0.02 9 7 0.08 0.27 0.04 0.10 0.07 -0.11 -0.10 0.00 0.14 10 6 0.11 -0.22 0.06 -0.07 -0.09 0.21 0.04 -0.05 -0.12 11 6 0.13 -0.10 0.07 0.05 -0.08 0.06 -0.03 -0.03 -0.02 12 6 0.04 -0.04 0.02 -0.07 -0.01 -0.02 0.04 -0.08 0.00 13 6 -0.02 -0.02 -0.01 -0.04 -0.02 -0.02 0.03 -0.06 -0.03 14 6 -0.04 0.02 -0.02 -0.04 -0.03 -0.03 0.04 -0.08 -0.03 15 6 -0.10 0.05 -0.06 -0.01 -0.04 -0.02 0.07 -0.09 -0.02 16 6 -0.04 -0.03 -0.03 -0.04 -0.01 -0.02 0.04 -0.06 -0.03 17 6 -0.06 -0.14 -0.07 0.01 0.11 0.02 0.04 0.05 -0.00 18 6 -0.04 -0.04 -0.04 -0.01 0.03 -0.01 0.03 -0.01 -0.00 19 6 0.05 0.21 0.02 0.07 0.06 -0.09 -0.07 0.00 0.11 20 6 -0.02 0.01 -0.03 0.00 0.02 -0.03 0.01 0.00 0.02 21 6 -0.05 -0.02 -0.03 0.10 0.16 -0.01 0.04 0.15 0.03 22 6 -0.02 0.04 -0.02 0.12 0.17 -0.03 0.01 0.15 0.06 23 6 0.03 0.14 0.01 0.04 0.04 -0.07 -0.04 0.00 0.08 24 6 0.05 0.16 0.01 -0.05 -0.10 -0.09 -0.07 -0.15 0.07 25 6 0.03 0.10 -0.00 -0.08 -0.11 -0.07 -0.05 -0.14 0.04 26 6 -0.02 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 27 6 -0.04 0.01 -0.02 0.02 0.00 0.02 -0.01 0.07 -0.04 28 6 -0.04 0.05 -0.01 0.05 0.01 0.02 -0.03 0.15 -0.01 29 6 -0.02 0.10 0.03 0.05 -0.01 -0.01 -0.06 0.15 0.04 30 6 -0.00 0.11 0.06 0.02 -0.03 -0.04 -0.07 0.07 0.06 31 6 -0.00 0.07 0.04 -0.01 -0.04 -0.04 -0.04 -0.00 0.04 32 1 0.11 -0.28 0.07 -0.11 -0.10 0.29 0.06 -0.06 -0.17 33 1 0.15 -0.05 0.08 0.13 -0.09 -0.02 -0.08 -0.01 0.03 34 1 -0.03 -0.06 -0.04 -0.05 -0.01 0.00 0.07 -0.07 -0.08 35 1 -0.03 0.06 0.01 -0.04 -0.04 -0.05 0.03 -0.10 -0.05 36 1 -0.07 -0.20 -0.09 0.03 0.16 0.05 0.04 0.09 0.01 37 1 -0.09 -0.09 -0.05 0.16 0.27 0.02 0.09 0.27 0.01 38 1 -0.04 0.02 -0.02 0.20 0.28 -0.01 0.04 0.27 0.07 39 1 0.09 0.24 0.03 -0.11 -0.21 -0.13 -0.12 -0.26 0.08 40 1 0.05 0.12 0.00 -0.15 -0.22 -0.09 -0.07 -0.26 0.03 41 1 -0.06 -0.03 -0.05 0.02 0.02 0.04 0.02 0.08 -0.08 42 1 -0.02 0.13 0.04 0.07 -0.00 -0.00 -0.08 0.21 0.06 43 1 0.02 0.16 0.09 0.02 -0.05 -0.06 -0.09 0.07 0.11 44 1 0.07 0.00 0.04 -0.05 0.00 -0.07 0.02 -0.09 0.05 45 1 0.03 -0.07 0.01 -0.14 -0.01 -0.02 0.09 -0.11 -0.00 46 1 -0.12 0.01 -0.09 -0.00 -0.03 0.00 0.07 -0.09 0.01 47 1 -0.12 0.07 -0.07 -0.00 -0.05 -0.03 0.07 -0.09 -0.05 48 1 -0.11 0.08 -0.05 0.01 -0.05 -0.02 0.11 -0.09 -0.02 4 5 6 A A A Frequencies -- 33.3585 35.8427 45.8485 Red. masses -- 8.5727 5.8635 6.7485 Frc consts -- 0.0056 0.0044 0.0084 IR Inten -- 1.2851 1.3086 0.1233 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.02 0.07 0.04 0.07 0.02 0.04 0.21 0.02 2 9 -0.03 -0.08 -0.06 -0.10 -0.12 -0.06 0.06 0.02 0.07 3 9 0.22 0.17 0.20 0.02 0.16 -0.01 -0.04 -0.04 -0.05 4 8 -0.08 -0.09 0.04 0.00 0.03 -0.03 0.02 -0.09 -0.04 5 7 -0.01 -0.03 -0.08 -0.00 -0.02 -0.02 -0.02 -0.07 0.04 6 7 0.05 -0.04 -0.17 -0.08 -0.01 0.08 0.04 -0.10 -0.05 7 7 -0.05 -0.04 -0.20 0.11 -0.15 -0.00 -0.13 0.10 0.12 8 7 -0.08 -0.00 0.03 0.03 0.02 0.01 -0.04 -0.14 -0.06 9 7 0.11 0.05 -0.10 -0.06 -0.10 0.03 0.06 0.14 -0.02 10 6 0.03 -0.05 -0.24 -0.00 -0.09 0.08 -0.03 0.00 0.00 11 6 -0.07 -0.03 -0.10 0.11 -0.10 -0.06 -0.12 0.05 0.14 12 6 -0.01 -0.03 -0.00 -0.03 0.02 -0.06 0.02 -0.12 0.04 13 6 -0.05 -0.05 0.03 -0.02 0.00 -0.04 0.02 -0.08 -0.02 14 6 -0.09 0.01 0.04 0.01 -0.03 -0.01 0.02 -0.09 -0.05 15 6 -0.15 0.01 0.04 0.04 -0.05 0.03 0.07 -0.10 -0.03 16 6 -0.08 0.01 0.05 0.03 0.01 0.01 -0.01 -0.05 -0.05 17 6 -0.05 0.00 0.06 0.05 0.10 0.03 0.01 0.19 0.02 18 6 -0.06 -0.01 0.04 0.04 0.06 0.02 -0.03 -0.01 -0.02 19 6 0.07 0.03 -0.07 -0.03 -0.06 0.03 0.03 0.08 -0.02 20 6 -0.04 -0.01 0.01 0.03 0.05 0.02 -0.04 -0.04 -0.03 21 6 -0.02 -0.07 0.01 -0.05 -0.12 0.00 -0.08 -0.14 -0.04 22 6 0.01 -0.05 -0.01 -0.07 -0.15 0.00 -0.07 -0.11 -0.04 23 6 0.03 0.01 -0.04 -0.01 -0.01 0.03 -0.01 0.02 -0.03 24 6 0.01 0.06 -0.05 0.08 0.16 0.05 0.03 0.10 -0.02 25 6 -0.02 0.04 -0.02 0.10 0.19 0.05 0.01 0.07 -0.02 26 6 -0.01 -0.05 0.03 -0.04 -0.01 -0.04 0.03 -0.03 0.00 27 6 0.06 0.02 0.10 -0.01 0.06 -0.03 0.00 -0.05 -0.03 28 6 0.15 0.09 0.13 -0.02 0.08 -0.02 -0.01 -0.02 -0.02 29 6 0.17 0.09 0.10 -0.06 0.02 -0.03 0.01 0.02 0.02 30 6 0.10 0.02 0.03 -0.09 -0.05 -0.05 0.03 0.04 0.05 31 6 0.02 -0.04 -0.00 -0.07 -0.06 -0.05 0.04 0.01 0.04 32 1 0.07 -0.06 -0.32 -0.04 -0.10 0.15 -0.01 0.00 -0.04 33 1 -0.13 -0.02 -0.05 0.18 -0.13 -0.14 -0.19 0.10 0.22 34 1 -0.10 -0.08 0.04 0.02 0.05 -0.02 0.01 -0.13 -0.06 35 1 -0.07 0.04 0.06 -0.01 -0.06 -0.02 0.03 -0.10 -0.09 36 1 -0.04 0.01 0.06 0.05 0.14 0.04 0.02 0.33 0.06 37 1 -0.03 -0.12 0.04 -0.11 -0.23 -0.01 -0.13 -0.24 -0.04 38 1 0.03 -0.09 -0.01 -0.15 -0.28 -0.01 -0.10 -0.19 -0.05 39 1 0.02 0.11 -0.07 0.14 0.26 0.07 0.07 0.20 -0.01 40 1 -0.04 0.08 -0.02 0.17 0.31 0.07 0.04 0.14 -0.01 41 1 0.05 0.03 0.13 0.03 0.11 -0.02 -0.01 -0.09 -0.06 42 1 0.24 0.15 0.12 -0.06 0.04 -0.03 -0.00 0.04 0.03 43 1 0.12 0.02 -0.00 -0.12 -0.09 -0.05 0.04 0.07 0.08 44 1 -0.01 -0.03 0.01 -0.01 0.03 -0.11 -0.01 -0.14 0.09 45 1 0.03 0.00 0.01 -0.08 0.04 -0.05 0.06 -0.17 0.02 46 1 -0.18 -0.03 0.03 0.05 -0.03 0.05 0.04 -0.11 0.03 47 1 -0.18 0.04 0.05 0.06 -0.07 0.04 0.05 -0.09 -0.08 48 1 -0.16 0.01 0.04 0.05 -0.08 0.02 0.14 -0.12 -0.03 7 8 9 A A A Frequencies -- 62.2191 69.1783 77.7282 Red. masses -- 8.1469 5.4155 5.9280 Frc consts -- 0.0186 0.0153 0.0211 IR Inten -- 3.0257 0.1997 0.5682 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.10 0.03 -0.01 -0.03 -0.01 0.06 0.03 0.09 2 9 -0.01 0.01 0.03 0.07 0.10 0.07 -0.01 0.06 -0.10 3 9 -0.03 0.02 -0.01 -0.03 -0.07 -0.02 0.04 -0.04 0.01 4 8 0.03 0.07 0.04 -0.01 -0.04 -0.00 -0.09 -0.03 -0.07 5 7 0.02 0.06 -0.03 -0.05 -0.03 -0.03 -0.04 -0.01 -0.03 6 7 -0.05 0.20 0.11 -0.11 0.13 0.10 -0.06 -0.03 -0.01 7 7 0.10 -0.09 -0.17 -0.04 -0.09 -0.13 -0.04 0.04 0.07 8 7 -0.01 -0.11 -0.02 -0.01 -0.02 -0.01 0.04 -0.06 -0.06 9 7 0.12 0.31 0.10 -0.03 -0.10 -0.03 -0.10 0.02 0.24 10 6 -0.00 0.10 0.02 -0.11 0.09 0.04 -0.06 -0.00 0.05 11 6 0.11 -0.12 -0.19 -0.01 -0.16 -0.17 -0.03 0.03 0.02 12 6 0.02 0.06 0.00 -0.03 -0.06 -0.01 -0.04 0.00 -0.06 13 6 0.02 0.04 0.02 -0.02 -0.06 -0.01 -0.07 -0.00 -0.05 14 6 0.03 0.03 0.02 -0.01 -0.08 -0.03 -0.09 0.05 0.00 15 6 0.05 0.03 0.02 0.03 -0.09 -0.01 -0.25 0.10 -0.07 16 6 0.02 0.01 0.01 -0.02 -0.05 -0.02 0.01 -0.01 0.00 17 6 -0.02 -0.04 -0.01 0.01 0.04 0.01 0.11 -0.02 0.03 18 6 -0.04 -0.14 -0.03 0.01 0.03 0.01 0.09 -0.06 -0.04 19 6 0.04 0.11 0.05 -0.01 -0.03 -0.02 -0.02 -0.01 0.13 20 6 -0.08 -0.20 -0.03 0.03 0.06 0.01 0.10 -0.06 -0.04 21 6 -0.09 -0.19 -0.04 0.03 0.05 0.01 0.06 -0.04 -0.04 22 6 -0.06 -0.12 -0.02 0.02 0.04 0.01 0.02 -0.03 -0.00 23 6 -0.03 -0.08 0.01 0.02 0.03 0.00 0.04 -0.04 0.05 24 6 -0.05 -0.15 -0.00 0.03 0.06 0.00 0.09 -0.05 0.06 25 6 -0.07 -0.21 -0.02 0.03 0.08 0.01 0.12 -0.07 0.01 26 6 0.00 0.02 0.02 -0.01 -0.04 -0.00 -0.05 -0.01 -0.06 27 6 -0.01 0.02 0.01 -0.04 -0.10 -0.03 -0.04 -0.03 -0.03 28 6 -0.02 0.02 0.00 0.00 -0.01 0.01 0.03 -0.00 -0.02 29 6 -0.03 0.01 0.01 0.09 0.15 0.08 0.08 0.06 -0.02 30 6 -0.03 0.00 0.02 0.12 0.19 0.10 0.07 0.09 -0.05 31 6 -0.01 0.01 0.02 0.05 0.07 0.05 0.00 0.05 -0.07 32 1 -0.04 0.18 0.09 -0.15 0.20 0.11 -0.07 -0.01 0.07 33 1 0.18 -0.25 -0.33 0.05 -0.31 -0.29 -0.01 0.05 0.02 34 1 0.01 0.01 0.01 -0.02 -0.06 -0.01 -0.09 -0.05 -0.07 35 1 0.03 0.02 0.03 -0.01 -0.09 -0.06 -0.08 0.11 0.12 36 1 -0.03 -0.03 -0.02 0.02 0.07 0.03 0.15 -0.01 0.06 37 1 -0.10 -0.20 -0.05 0.03 0.05 0.02 0.05 -0.03 -0.08 38 1 -0.06 -0.08 -0.01 0.02 0.02 0.01 -0.02 -0.01 -0.01 39 1 -0.04 -0.13 0.01 0.03 0.06 -0.00 0.10 -0.06 0.09 40 1 -0.08 -0.24 -0.02 0.03 0.09 0.01 0.16 -0.08 0.02 41 1 0.00 0.03 0.00 -0.09 -0.19 -0.07 -0.08 -0.08 -0.03 42 1 -0.05 0.00 0.00 0.14 0.23 0.11 0.13 0.09 -0.01 43 1 -0.04 -0.01 0.02 0.18 0.30 0.15 0.11 0.13 -0.06 44 1 0.01 0.05 0.00 -0.06 -0.09 0.03 -0.03 0.02 -0.08 45 1 0.04 0.08 0.01 0.01 -0.07 -0.01 -0.07 0.01 -0.06 46 1 0.06 0.05 0.01 0.03 -0.08 0.04 -0.24 0.06 -0.23 47 1 0.06 0.02 0.02 0.03 -0.10 -0.03 -0.25 0.12 0.01 48 1 0.03 0.04 0.02 0.07 -0.11 -0.01 -0.38 0.17 -0.05 10 11 12 A A A Frequencies -- 90.1365 108.1586 140.1196 Red. masses -- 5.6041 5.7174 5.6048 Frc consts -- 0.0268 0.0394 0.0648 IR Inten -- 0.1664 0.1455 4.4165 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 0.01 -0.01 -0.04 0.02 0.06 0.00 -0.05 2 9 0.01 -0.10 0.02 -0.02 0.00 -0.10 0.03 0.05 -0.01 3 9 0.01 0.09 -0.06 -0.01 -0.02 -0.08 0.01 0.02 -0.02 4 8 -0.00 -0.17 -0.08 0.01 0.04 -0.05 0.01 0.01 -0.02 5 7 0.14 -0.07 -0.07 -0.01 0.01 -0.08 -0.05 0.01 0.04 6 7 0.09 0.11 0.06 -0.04 -0.08 -0.07 -0.04 0.01 0.03 7 7 0.00 0.17 0.10 0.02 0.06 0.10 -0.03 -0.05 -0.04 8 7 -0.02 0.03 0.03 0.03 0.10 0.11 0.04 -0.09 -0.00 9 7 0.02 -0.01 -0.06 0.16 0.07 -0.07 0.24 -0.08 -0.23 10 6 0.00 0.25 0.16 -0.02 -0.05 0.03 -0.03 -0.03 -0.02 11 6 0.09 -0.03 -0.04 0.02 0.09 0.02 -0.05 -0.03 0.00 12 6 0.15 -0.09 -0.03 -0.03 0.05 -0.13 -0.03 -0.02 0.02 13 6 0.04 -0.08 -0.04 -0.02 0.00 -0.07 0.01 0.01 -0.01 14 6 -0.02 0.02 0.02 0.02 -0.03 0.04 0.01 0.01 -0.02 15 6 -0.19 0.03 0.01 0.07 -0.12 0.16 -0.12 0.13 -0.19 16 6 -0.02 0.03 0.03 0.03 0.06 0.07 0.07 -0.08 -0.03 17 6 -0.04 -0.02 0.01 -0.03 -0.03 0.04 0.02 0.05 -0.01 18 6 -0.03 0.01 0.02 -0.01 0.04 0.08 0.01 -0.01 0.02 19 6 0.00 -0.00 -0.02 0.04 -0.02 0.01 0.02 -0.02 0.05 20 6 -0.03 0.01 0.02 -0.04 -0.01 0.09 -0.03 0.00 0.09 21 6 -0.02 0.01 0.02 -0.04 -0.05 0.09 -0.06 0.01 0.09 22 6 -0.01 0.01 0.01 -0.03 -0.08 0.07 -0.08 0.02 0.13 23 6 -0.01 0.01 -0.00 -0.04 -0.08 0.05 -0.07 0.01 0.16 24 6 -0.03 0.01 -0.00 -0.07 -0.08 0.05 -0.05 -0.00 0.17 25 6 -0.03 0.02 0.01 -0.07 -0.05 0.07 -0.02 -0.01 0.13 26 6 0.02 -0.08 -0.04 -0.04 -0.04 -0.09 0.02 0.03 -0.01 27 6 0.02 -0.03 -0.06 -0.05 -0.06 -0.10 0.02 0.04 -0.01 28 6 -0.00 0.02 -0.04 0.01 0.02 -0.07 0.01 0.01 -0.02 29 6 -0.03 0.01 -0.01 0.09 0.15 -0.02 -0.01 -0.03 -0.04 30 6 -0.03 -0.05 0.01 0.08 0.15 -0.03 -0.01 -0.02 -0.03 31 6 -0.00 -0.08 -0.00 0.01 0.03 -0.08 0.02 0.02 -0.02 32 1 -0.06 0.41 0.27 -0.03 -0.10 0.07 -0.02 -0.04 -0.04 33 1 0.12 -0.14 -0.13 0.05 0.17 0.04 -0.05 -0.04 0.00 34 1 -0.00 -0.15 -0.07 0.06 0.12 -0.01 0.03 -0.01 -0.03 35 1 0.02 0.10 0.07 -0.01 -0.08 -0.02 0.02 0.07 0.11 36 1 -0.04 -0.04 0.00 -0.06 -0.09 0.01 0.00 0.11 -0.01 37 1 -0.01 0.01 0.03 -0.02 -0.04 0.11 -0.07 0.02 0.07 38 1 0.00 0.00 0.02 -0.02 -0.09 0.08 -0.12 0.03 0.12 39 1 -0.03 0.01 -0.01 -0.08 -0.09 0.03 -0.04 -0.01 0.19 40 1 -0.04 0.02 0.01 -0.08 -0.04 0.07 0.01 -0.02 0.14 41 1 0.04 -0.02 -0.08 -0.08 -0.12 -0.13 0.03 0.05 -0.00 42 1 -0.05 0.04 -0.00 0.14 0.23 0.01 -0.03 -0.07 -0.05 43 1 -0.05 -0.06 0.03 0.13 0.23 0.00 -0.02 -0.04 -0.04 44 1 0.14 -0.08 0.02 -0.00 0.06 -0.20 -0.04 -0.04 0.04 45 1 0.20 -0.09 -0.03 -0.11 0.10 -0.12 -0.02 -0.05 0.01 46 1 -0.24 -0.07 -0.03 0.06 -0.09 0.26 -0.06 0.13 -0.45 47 1 -0.25 0.12 0.05 0.07 -0.11 0.18 -0.07 0.08 -0.10 48 1 -0.21 0.03 0.02 0.11 -0.22 0.13 -0.34 0.28 -0.15 13 14 15 A A A Frequencies -- 154.3085 161.1585 177.6075 Red. masses -- 8.4824 7.4975 7.6673 Frc consts -- 0.1190 0.1147 0.1425 IR Inten -- 8.5973 0.5824 1.7614 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.07 -0.00 -0.02 0.05 0.07 0.01 -0.04 -0.03 2 9 0.16 0.27 0.07 0.09 0.27 -0.01 -0.19 0.11 -0.12 3 9 0.10 0.15 0.03 0.09 0.13 0.05 0.02 -0.13 0.25 4 8 -0.01 -0.06 -0.08 -0.03 0.00 -0.05 -0.07 -0.02 -0.10 5 7 -0.06 -0.06 0.05 0.03 -0.02 -0.05 0.14 -0.09 -0.06 6 7 -0.04 -0.01 0.05 0.01 -0.01 -0.02 0.14 0.01 -0.02 7 7 -0.09 -0.07 -0.04 0.02 0.03 0.02 0.03 0.09 0.03 8 7 0.05 0.20 0.05 -0.07 -0.15 -0.02 0.02 -0.03 -0.06 9 7 0.04 0.18 0.09 -0.02 -0.19 -0.06 0.08 0.05 -0.05 10 6 -0.06 -0.02 -0.00 0.00 0.02 0.02 0.07 0.12 0.03 11 6 -0.08 -0.10 -0.00 0.03 0.00 -0.02 0.08 -0.04 -0.02 12 6 -0.02 -0.10 0.04 0.01 0.00 -0.03 0.09 -0.03 0.04 13 6 -0.00 -0.03 -0.03 -0.03 0.01 -0.03 -0.08 0.01 0.00 14 6 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.03 -0.06 -0.05 15 6 -0.04 -0.06 0.05 0.08 -0.11 0.14 0.16 -0.06 -0.06 16 6 0.00 0.06 0.01 -0.04 -0.00 0.04 -0.01 -0.07 -0.06 17 6 0.05 0.10 0.04 -0.07 -0.15 -0.01 0.07 0.08 0.00 18 6 0.07 0.19 0.05 -0.08 -0.20 -0.03 0.06 0.06 -0.02 19 6 -0.01 -0.06 -0.01 0.04 0.05 0.04 -0.03 -0.03 0.02 20 6 0.05 0.11 0.02 -0.05 -0.13 -0.01 0.04 0.05 -0.01 21 6 0.03 -0.00 0.01 -0.02 -0.03 0.01 -0.01 0.03 -0.02 22 6 -0.02 -0.14 -0.03 0.04 0.13 0.05 -0.07 -0.03 0.00 23 6 -0.05 -0.18 -0.05 0.07 0.16 0.08 -0.07 -0.06 0.03 24 6 -0.05 -0.13 -0.05 0.06 0.11 0.07 -0.02 -0.05 0.04 25 6 0.00 0.02 -0.01 0.00 -0.05 0.03 0.03 0.01 0.02 26 6 0.01 0.01 -0.02 -0.05 0.01 -0.05 -0.17 0.07 0.03 27 6 0.02 0.02 -0.02 -0.04 0.00 -0.04 -0.14 0.04 0.10 28 6 0.01 -0.00 -0.03 -0.01 -0.00 -0.04 -0.04 -0.02 0.11 29 6 -0.08 -0.17 -0.11 -0.05 -0.11 -0.11 0.01 -0.01 0.03 30 6 -0.06 -0.13 -0.09 -0.04 -0.07 -0.11 -0.03 0.03 -0.04 31 6 0.03 0.04 -0.02 -0.01 0.06 -0.06 -0.14 0.08 -0.03 32 1 -0.06 0.02 -0.02 -0.01 0.03 0.05 0.05 0.21 0.08 33 1 -0.10 -0.14 -0.01 0.05 0.00 -0.04 0.07 -0.09 -0.05 34 1 0.03 -0.02 -0.05 -0.02 -0.03 -0.07 -0.04 -0.06 -0.11 35 1 -0.00 -0.00 -0.05 -0.03 -0.07 -0.05 -0.07 -0.13 -0.08 36 1 0.06 0.05 0.04 -0.07 -0.16 -0.01 0.09 0.14 0.03 37 1 0.06 0.04 0.04 -0.04 -0.06 -0.01 -0.00 0.06 -0.04 38 1 -0.03 -0.20 -0.03 0.05 0.19 0.05 -0.10 -0.04 -0.00 39 1 -0.08 -0.17 -0.07 0.09 0.15 0.09 -0.02 -0.07 0.07 40 1 0.01 0.07 -0.01 0.00 -0.10 0.03 0.07 0.02 0.03 41 1 0.04 0.07 -0.00 -0.03 0.03 -0.02 -0.19 0.03 0.17 42 1 -0.13 -0.26 -0.14 -0.06 -0.16 -0.13 0.07 -0.03 0.02 43 1 -0.08 -0.17 -0.11 -0.04 -0.08 -0.13 0.01 0.04 -0.12 44 1 -0.05 -0.12 0.12 0.02 0.02 -0.01 0.11 0.04 0.14 45 1 0.04 -0.17 0.02 0.02 -0.00 -0.03 0.17 -0.04 0.05 46 1 -0.11 -0.13 0.15 0.02 -0.13 0.35 0.17 0.00 0.04 47 1 -0.11 0.02 0.01 0.03 -0.06 0.05 0.18 -0.11 -0.17 48 1 0.07 -0.12 0.04 0.28 -0.22 0.11 0.27 -0.05 -0.05 16 17 18 A A A Frequencies -- 191.9764 204.9696 223.3844 Red. masses -- 4.1898 4.0736 1.7079 Frc consts -- 0.0910 0.1008 0.0502 IR Inten -- 1.6374 5.5976 0.1817 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.02 0.02 -0.04 -0.01 -0.03 -0.04 -0.03 0.02 2 9 -0.07 -0.05 -0.14 -0.03 0.04 -0.08 0.02 -0.01 0.00 3 9 -0.03 -0.09 -0.07 0.00 -0.00 -0.02 -0.02 -0.00 -0.04 4 8 0.03 -0.03 -0.10 0.02 0.01 -0.03 -0.03 -0.01 0.03 5 7 -0.01 -0.02 0.16 0.02 -0.02 0.03 0.00 0.02 -0.03 6 7 0.05 0.04 0.10 0.04 0.01 0.02 -0.01 0.01 -0.02 7 7 -0.08 -0.07 -0.07 -0.01 0.00 -0.01 0.03 0.01 0.01 8 7 0.01 0.05 0.02 -0.04 -0.07 0.08 -0.05 -0.06 -0.02 9 7 0.00 -0.03 -0.01 -0.07 -0.02 0.15 0.03 0.00 0.03 10 6 0.01 0.01 -0.04 0.02 0.02 -0.00 0.00 -0.00 0.00 11 6 -0.09 -0.09 0.06 -0.00 -0.03 0.01 0.03 0.03 -0.02 12 6 0.04 -0.10 0.14 0.02 -0.03 0.03 -0.01 0.03 -0.02 13 6 0.03 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 14 6 0.02 0.05 0.02 0.02 -0.03 0.01 -0.02 -0.01 -0.02 15 6 -0.02 -0.01 0.10 0.05 0.05 -0.11 0.01 0.02 -0.07 16 6 0.01 0.07 0.03 0.00 -0.08 0.01 -0.05 -0.06 -0.02 17 6 -0.01 -0.07 -0.02 -0.09 0.08 0.05 0.00 0.05 0.04 18 6 -0.00 -0.02 -0.01 -0.09 0.01 0.11 -0.01 0.01 0.01 19 6 0.00 0.01 0.01 0.11 -0.02 -0.04 0.02 -0.03 0.02 20 6 -0.00 -0.03 -0.01 -0.08 -0.01 0.11 0.01 0.02 0.02 21 6 -0.01 -0.01 -0.01 0.04 -0.06 0.13 0.02 0.00 0.02 22 6 -0.00 0.02 0.01 0.14 -0.05 0.04 0.02 -0.02 0.02 23 6 0.01 0.02 0.02 0.13 -0.01 -0.06 0.01 -0.03 0.01 24 6 0.01 0.01 0.01 0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 0.00 -0.02 0.00 -0.10 0.02 0.02 0.01 0.01 0.02 26 6 0.03 0.10 0.00 -0.01 0.03 -0.02 0.03 0.02 0.01 27 6 0.05 0.14 0.01 -0.01 0.04 -0.02 0.04 0.05 0.01 28 6 0.03 0.05 -0.03 0.00 0.02 -0.03 0.01 0.02 -0.01 29 6 0.04 0.04 -0.05 0.01 0.01 -0.05 -0.00 -0.01 -0.01 30 6 0.03 0.04 -0.06 0.01 0.02 -0.05 0.01 -0.00 -0.00 31 6 0.01 0.04 -0.05 -0.00 0.03 -0.05 0.02 0.01 0.00 32 1 0.05 0.06 -0.12 0.02 0.05 -0.02 -0.00 -0.02 0.02 33 1 -0.15 -0.16 0.09 -0.02 -0.05 0.01 0.05 0.05 -0.03 34 1 0.06 -0.06 -0.11 0.05 0.03 -0.02 -0.07 -0.03 0.02 35 1 0.03 0.06 -0.01 0.01 -0.03 0.05 -0.02 -0.01 -0.03 36 1 -0.02 -0.13 -0.03 -0.12 0.16 0.05 0.02 0.11 0.06 37 1 -0.01 -0.01 -0.02 0.05 -0.12 0.23 0.03 0.00 0.04 38 1 -0.00 0.03 0.01 0.23 -0.09 0.05 0.02 -0.03 0.02 39 1 0.01 0.01 0.02 -0.03 0.06 -0.19 -0.00 -0.01 -0.00 40 1 0.01 -0.03 0.00 -0.19 0.05 0.01 0.01 0.02 0.02 41 1 0.06 0.15 0.02 -0.01 0.05 -0.02 0.05 0.05 0.01 42 1 0.02 0.00 -0.07 0.01 -0.00 -0.06 -0.02 -0.03 -0.02 43 1 0.02 0.01 -0.08 0.01 0.01 -0.06 -0.01 -0.02 -0.00 44 1 -0.01 -0.12 0.24 0.02 -0.02 0.06 -0.00 0.04 -0.05 45 1 0.11 -0.22 0.10 0.04 -0.06 0.02 -0.03 0.07 -0.01 46 1 -0.22 -0.21 0.37 0.23 0.23 -0.40 -0.26 -0.26 0.28 47 1 -0.21 0.21 -0.10 0.22 -0.16 0.05 -0.24 0.28 -0.48 48 1 0.33 -0.08 0.08 -0.28 0.17 -0.08 0.56 0.06 -0.04 19 20 21 A A A Frequencies -- 230.6690 259.5346 278.0260 Red. masses -- 3.3882 5.1575 7.9353 Frc consts -- 0.1062 0.2047 0.3614 IR Inten -- 1.9767 0.0779 1.1601 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.14 -0.00 0.03 -0.03 -0.12 0.12 -0.12 2 9 0.04 -0.02 -0.03 0.02 -0.00 0.06 0.01 -0.06 0.04 3 9 -0.01 0.02 -0.11 -0.06 -0.12 -0.02 0.02 0.05 0.02 4 8 -0.05 -0.01 0.04 -0.08 -0.09 -0.04 -0.12 -0.06 0.03 5 7 0.03 -0.01 0.03 -0.01 -0.07 -0.17 0.01 -0.02 0.05 6 7 0.05 0.01 0.02 -0.08 -0.07 -0.09 0.03 0.00 0.03 7 7 -0.00 0.00 -0.01 -0.01 0.02 0.05 -0.03 -0.01 -0.01 8 7 -0.08 -0.03 -0.05 0.01 0.08 0.01 -0.07 0.21 -0.05 9 7 0.04 0.03 -0.04 0.02 -0.04 0.03 0.17 -0.12 0.13 10 6 0.03 0.02 -0.01 -0.08 -0.01 0.05 0.01 0.01 -0.01 11 6 -0.00 -0.02 0.02 0.03 -0.02 -0.10 -0.03 -0.03 0.03 12 6 0.01 -0.00 0.03 -0.03 -0.02 -0.07 -0.00 0.00 0.02 13 6 -0.03 0.01 0.01 -0.03 -0.02 -0.02 -0.04 0.03 -0.02 14 6 -0.06 -0.00 -0.01 -0.03 -0.01 -0.03 -0.07 0.09 -0.09 15 6 0.12 0.01 -0.03 -0.00 -0.06 0.04 0.13 0.07 -0.06 16 6 -0.11 -0.02 0.00 0.01 0.06 -0.00 -0.09 0.17 -0.07 17 6 0.04 -0.01 0.08 -0.02 -0.02 -0.04 -0.09 -0.01 -0.15 18 6 0.02 -0.00 -0.02 -0.01 0.01 -0.01 -0.04 0.06 -0.07 19 6 -0.05 -0.02 0.02 0.04 0.00 0.03 0.15 -0.07 0.17 20 6 0.05 0.03 -0.04 -0.01 -0.02 -0.00 0.02 -0.02 -0.05 21 6 0.01 0.05 -0.05 0.01 -0.03 0.00 0.08 -0.06 -0.02 22 6 -0.06 0.00 -0.01 0.02 -0.00 0.01 0.08 -0.03 0.03 23 6 -0.06 -0.04 0.02 0.04 0.01 0.03 0.13 -0.06 0.14 24 6 -0.00 -0.02 0.03 0.01 -0.01 0.02 0.07 -0.06 0.12 25 6 0.06 0.02 -0.01 -0.00 -0.03 0.02 0.07 -0.07 0.07 26 6 0.04 0.01 -0.01 0.07 0.12 0.05 -0.01 -0.05 -0.02 27 6 0.06 0.04 -0.02 0.17 0.29 0.14 -0.06 -0.15 -0.05 28 6 0.03 0.02 -0.04 0.06 0.10 0.07 -0.02 -0.06 -0.01 29 6 0.01 0.01 -0.04 -0.02 -0.04 0.01 0.01 0.01 0.03 30 6 0.02 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 0.01 31 6 0.04 0.00 -0.03 0.04 0.07 0.05 -0.01 -0.04 -0.00 32 1 0.03 0.04 -0.03 -0.12 0.00 0.14 0.02 0.04 -0.04 33 1 -0.02 -0.04 0.03 0.09 -0.01 -0.15 -0.06 -0.06 0.05 34 1 -0.11 -0.05 0.02 -0.07 -0.05 -0.01 -0.20 -0.06 0.02 35 1 -0.07 -0.04 -0.07 -0.05 -0.04 -0.05 -0.06 0.05 -0.18 36 1 0.10 -0.00 0.12 -0.04 -0.06 -0.06 -0.13 -0.10 -0.19 37 1 0.01 0.08 -0.08 0.00 -0.05 0.01 0.09 -0.07 0.00 38 1 -0.10 0.01 -0.02 0.02 0.01 0.01 0.01 0.02 0.02 39 1 0.01 -0.04 0.07 0.01 -0.00 0.01 0.06 -0.06 0.09 40 1 0.10 0.02 0.00 0.00 -0.05 0.02 0.16 -0.12 0.08 41 1 0.07 0.05 -0.03 0.22 0.38 0.18 -0.09 -0.20 -0.06 42 1 -0.00 -0.01 -0.05 -0.12 -0.21 -0.06 0.05 0.09 0.06 43 1 0.01 -0.01 -0.02 -0.05 -0.08 -0.02 0.01 0.02 0.03 44 1 0.02 0.02 0.07 -0.03 -0.03 -0.08 0.02 0.04 0.06 45 1 0.02 -0.03 0.03 0.01 0.05 -0.04 -0.01 -0.04 0.00 46 1 0.40 0.34 -0.27 0.14 0.11 -0.10 0.19 0.19 0.02 47 1 0.40 -0.33 0.20 0.14 -0.21 0.25 0.19 -0.03 -0.13 48 1 -0.27 0.03 -0.03 -0.27 -0.12 0.01 0.19 0.07 -0.06 22 23 24 A A A Frequencies -- 288.7453 297.4555 306.7632 Red. masses -- 5.9707 4.2075 7.1347 Frc consts -- 0.2933 0.2193 0.3956 IR Inten -- 0.2962 0.9394 5.7878 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.08 0.08 -0.03 -0.07 -0.09 0.02 0.01 -0.06 2 9 0.01 -0.02 0.01 0.00 0.01 -0.02 -0.01 0.06 -0.09 3 9 0.01 0.01 0.00 -0.01 0.01 -0.03 -0.04 0.06 -0.10 4 8 -0.01 -0.01 -0.02 -0.05 -0.01 0.04 0.02 0.24 0.33 5 7 0.00 -0.05 -0.03 0.00 0.11 0.08 0.12 -0.28 -0.06 6 7 -0.01 -0.04 -0.02 0.04 0.09 0.05 0.14 -0.14 -0.04 7 7 -0.04 -0.00 0.01 0.07 0.00 -0.03 -0.14 0.04 0.03 8 7 0.06 0.19 0.06 -0.02 -0.05 -0.06 0.02 -0.00 -0.01 9 7 -0.09 -0.11 -0.07 0.01 -0.07 0.01 0.01 -0.01 0.00 10 6 -0.03 0.00 0.01 0.07 0.01 -0.03 -0.02 0.08 0.02 11 6 -0.02 -0.04 -0.02 0.03 0.08 0.05 -0.04 -0.22 -0.03 12 6 -0.00 -0.02 -0.01 0.00 0.05 0.03 -0.05 0.03 0.01 13 6 -0.01 0.00 -0.00 -0.02 0.00 0.01 -0.05 0.03 0.06 14 6 -0.01 0.02 -0.00 -0.04 -0.04 -0.03 -0.01 -0.00 0.01 15 6 0.11 0.11 -0.12 -0.14 -0.17 0.13 -0.09 -0.03 0.05 16 6 0.00 0.03 0.02 -0.03 -0.06 -0.05 0.02 -0.01 -0.01 17 6 0.10 0.14 0.11 0.05 0.22 0.02 0.01 0.03 -0.03 18 6 0.08 0.13 0.04 0.02 0.07 -0.02 0.01 0.01 -0.01 19 6 0.04 0.21 0.01 0.05 0.05 0.05 0.00 0.00 0.01 20 6 -0.03 -0.11 -0.03 0.00 -0.03 -0.03 0.01 -0.00 -0.01 21 6 -0.11 -0.18 -0.06 -0.02 -0.08 -0.04 0.00 -0.00 -0.01 22 6 -0.04 0.03 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 23 6 0.05 0.22 0.01 0.05 0.06 0.04 0.01 0.00 0.01 24 6 -0.01 -0.00 -0.00 0.01 -0.02 0.03 0.01 -0.01 0.01 25 6 -0.08 -0.20 -0.05 -0.00 -0.08 -0.00 0.01 -0.01 -0.00 26 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 27 6 -0.01 -0.03 -0.01 0.02 0.02 0.01 0.02 0.00 0.01 28 6 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 30 6 0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.00 -0.01 31 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.02 32 1 -0.04 0.03 0.03 0.10 -0.04 -0.08 -0.05 0.27 0.06 33 1 -0.02 -0.06 -0.03 0.02 0.11 0.08 -0.11 -0.35 -0.03 34 1 0.03 0.05 0.02 -0.10 -0.05 0.02 -0.11 0.21 0.30 35 1 -0.01 0.01 -0.00 -0.05 -0.05 -0.03 -0.01 0.02 0.03 36 1 0.13 0.10 0.11 0.07 0.35 0.06 -0.01 0.05 -0.04 37 1 -0.17 -0.28 -0.10 -0.04 -0.13 -0.05 -0.00 -0.01 -0.02 38 1 -0.05 0.03 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.01 39 1 0.00 -0.01 0.03 0.01 -0.03 0.03 0.01 -0.01 0.01 40 1 -0.12 -0.30 -0.06 0.01 -0.13 -0.00 0.02 -0.01 -0.00 41 1 -0.02 -0.04 -0.02 0.02 0.03 0.01 0.03 0.02 0.03 42 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.03 0.00 -0.00 43 1 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 44 1 0.01 -0.01 -0.01 0.00 0.05 0.03 0.12 0.22 -0.06 45 1 -0.00 -0.01 -0.01 -0.01 0.03 0.03 -0.17 0.09 0.02 46 1 0.08 0.08 -0.06 -0.10 -0.12 0.09 -0.16 -0.11 0.11 47 1 0.08 0.09 -0.35 -0.10 -0.16 0.42 -0.16 0.07 0.06 48 1 0.29 0.24 -0.07 -0.35 -0.37 0.07 -0.04 -0.08 0.03 25 26 27 A A A Frequencies -- 321.6665 341.8401 388.1367 Red. masses -- 7.1472 8.9917 4.5556 Frc consts -- 0.4357 0.6191 0.4044 IR Inten -- 3.1529 6.0329 5.5548 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 0.06 0.06 -0.02 -0.00 -0.01 -0.06 -0.08 2 9 0.01 -0.04 0.09 0.20 -0.23 0.29 -0.01 -0.05 -0.01 3 9 0.04 -0.08 0.11 0.09 -0.08 0.08 0.02 0.05 -0.01 4 8 0.33 0.29 -0.16 -0.21 0.19 -0.16 -0.01 -0.02 -0.07 5 7 0.00 -0.04 -0.05 0.06 -0.08 0.06 -0.02 -0.04 -0.09 6 7 -0.02 -0.05 -0.04 0.11 -0.01 0.05 -0.08 -0.07 -0.06 7 7 -0.02 0.00 0.02 -0.05 0.01 -0.02 -0.03 -0.01 0.04 8 7 -0.11 0.01 -0.05 0.04 -0.07 -0.02 -0.02 -0.15 -0.03 9 7 0.06 -0.04 0.03 -0.03 0.02 -0.00 0.01 0.01 -0.00 10 6 -0.03 -0.01 0.01 0.04 0.06 -0.01 -0.07 -0.03 0.03 11 6 -0.00 -0.03 -0.03 -0.02 -0.09 0.04 -0.01 -0.03 -0.07 12 6 0.02 -0.05 -0.03 -0.06 0.10 0.01 0.04 -0.04 0.07 13 6 0.10 -0.00 -0.05 -0.21 0.16 -0.11 0.02 0.06 0.04 14 6 0.07 -0.03 -0.03 -0.13 0.03 -0.02 0.01 0.18 0.12 15 6 -0.12 -0.03 -0.03 -0.00 -0.02 0.05 0.08 0.19 0.20 16 6 -0.11 0.01 -0.02 0.04 -0.03 -0.01 0.02 0.02 0.04 17 6 -0.02 0.07 0.04 0.03 -0.01 0.00 0.01 0.17 0.04 18 6 -0.04 0.02 -0.02 0.02 -0.03 0.00 -0.02 -0.03 -0.00 19 6 0.03 -0.02 0.07 0.00 -0.00 -0.05 -0.02 -0.03 0.01 20 6 0.02 -0.00 -0.06 -0.04 0.01 0.06 0.01 -0.02 -0.03 21 6 0.03 -0.01 -0.06 -0.02 0.00 0.07 0.01 0.01 -0.03 22 6 0.00 0.00 -0.01 0.01 -0.01 0.03 0.01 0.03 -0.01 23 6 0.03 -0.01 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.02 -0.00 0.01 25 6 0.04 -0.03 -0.00 -0.06 0.03 0.02 0.04 0.02 -0.01 26 6 -0.00 0.02 -0.02 -0.02 0.06 -0.12 0.02 0.05 0.02 27 6 -0.01 0.04 -0.01 -0.00 0.03 -0.05 -0.02 -0.06 -0.01 28 6 -0.00 0.02 -0.00 0.02 0.01 -0.05 -0.02 -0.06 -0.02 29 6 -0.01 0.02 -0.00 0.02 0.02 -0.07 -0.01 -0.05 -0.01 30 6 -0.02 0.01 0.01 -0.03 0.06 -0.09 0.04 0.04 0.01 31 6 -0.02 0.00 0.01 0.00 0.03 -0.09 0.04 0.05 0.02 32 1 -0.04 0.01 0.04 0.05 0.14 -0.05 -0.10 -0.03 0.09 33 1 0.01 -0.03 -0.04 -0.09 -0.15 0.06 0.03 -0.03 -0.10 34 1 0.50 0.25 -0.17 -0.08 0.22 -0.13 0.04 -0.06 -0.08 35 1 0.17 0.08 -0.09 -0.25 -0.12 0.06 0.01 0.20 0.16 36 1 0.02 0.10 0.08 0.03 0.01 0.01 0.02 0.33 0.08 37 1 0.02 -0.02 -0.06 -0.01 -0.01 0.10 0.01 0.01 -0.04 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 0.06 -0.01 39 1 0.03 -0.02 0.06 -0.04 0.03 -0.06 0.02 0.01 0.02 40 1 0.09 -0.05 0.01 -0.10 0.06 0.02 0.07 0.04 -0.00 41 1 0.01 0.07 -0.03 -0.01 0.03 -0.04 -0.04 -0.08 -0.02 42 1 -0.04 0.03 -0.00 0.02 0.02 -0.07 -0.01 -0.07 -0.02 43 1 -0.02 0.01 0.00 -0.00 0.07 -0.14 0.04 0.04 0.01 44 1 -0.01 -0.08 0.03 0.05 0.28 0.13 -0.06 -0.10 0.25 45 1 0.08 -0.10 -0.04 -0.10 -0.03 -0.03 0.25 -0.11 0.07 46 1 -0.14 -0.11 -0.14 -0.01 0.02 0.18 0.11 0.28 0.29 47 1 -0.14 0.04 0.10 -0.00 -0.03 -0.01 0.12 0.12 0.22 48 1 -0.24 -0.05 -0.03 0.11 -0.09 0.03 0.10 0.11 0.18 28 29 30 A A A Frequencies -- 397.4451 406.5355 410.4957 Red. masses -- 5.9458 5.7129 2.9603 Frc consts -- 0.5534 0.5563 0.2939 IR Inten -- 2.2814 11.1206 0.0228 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.01 2 9 0.07 0.13 0.05 0.06 -0.05 0.00 -0.01 0.00 -0.00 3 9 -0.06 -0.11 -0.04 0.05 -0.11 0.23 -0.00 0.01 -0.01 4 8 0.01 -0.03 -0.03 0.02 -0.14 0.19 0.00 0.00 -0.01 5 7 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.00 0.01 6 7 0.00 -0.01 0.02 0.01 -0.00 0.02 0.01 0.00 0.00 7 7 -0.02 -0.01 -0.00 -0.03 -0.01 -0.02 -0.00 0.00 -0.00 8 7 -0.01 -0.05 -0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 9 7 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 0.00 -0.00 10 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 11 6 -0.02 -0.02 0.01 -0.03 -0.02 0.02 -0.00 -0.00 0.00 12 6 0.00 0.02 -0.05 -0.00 0.02 -0.10 -0.00 0.01 -0.01 13 6 0.02 -0.00 -0.00 0.10 -0.06 0.02 -0.00 -0.00 -0.00 14 6 0.01 0.07 0.06 0.06 0.02 0.03 -0.00 -0.01 -0.00 15 6 0.05 0.10 0.06 0.02 0.04 0.02 -0.00 -0.01 -0.01 16 6 0.01 0.01 0.02 0.01 0.01 0.03 0.00 0.00 0.00 17 6 -0.00 0.07 0.02 -0.02 0.05 0.03 -0.00 -0.01 -0.00 18 6 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 19 6 -0.02 -0.02 0.01 -0.03 -0.01 0.02 -0.01 -0.01 -0.00 20 6 0.01 -0.02 -0.02 0.02 -0.03 -0.03 0.00 0.00 -0.00 21 6 0.01 0.00 -0.02 0.01 -0.01 -0.04 -0.09 -0.19 -0.03 22 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.09 0.19 0.02 23 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 24 6 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.09 -0.18 -0.02 25 6 0.02 0.01 -0.01 0.05 0.00 -0.02 0.09 0.19 0.02 26 6 -0.05 -0.10 -0.04 0.03 -0.02 -0.02 -0.00 -0.00 0.00 27 6 0.02 0.04 0.02 -0.07 0.12 -0.14 0.01 -0.00 0.01 28 6 0.10 0.18 0.08 -0.13 0.11 -0.14 0.00 -0.01 0.01 29 6 0.14 0.25 0.11 -0.12 0.10 -0.21 0.00 -0.01 0.01 30 6 -0.14 -0.24 -0.09 -0.04 0.09 -0.03 0.01 0.00 0.01 31 6 -0.13 -0.24 -0.09 0.05 0.02 -0.04 -0.00 0.00 0.01 32 1 -0.00 0.01 -0.02 0.01 0.02 -0.03 0.01 0.01 -0.01 33 1 -0.05 -0.04 0.02 -0.06 -0.04 0.04 -0.01 -0.00 0.01 34 1 0.04 0.01 -0.01 -0.19 -0.18 0.15 0.01 0.01 -0.01 35 1 0.02 0.09 0.08 0.09 0.06 0.03 -0.00 -0.01 -0.00 36 1 -0.01 0.13 0.03 -0.04 0.09 0.02 -0.00 0.02 0.00 37 1 0.00 0.00 -0.03 0.00 -0.00 -0.07 -0.20 -0.41 -0.05 38 1 -0.00 0.04 -0.01 -0.01 0.07 -0.01 0.19 0.40 0.05 39 1 0.02 -0.00 0.02 0.03 -0.02 0.03 -0.20 -0.41 -0.05 40 1 0.04 0.02 -0.00 0.08 0.02 -0.01 0.20 0.39 0.05 41 1 0.01 0.01 0.00 0.03 0.15 -0.29 0.00 0.00 0.02 42 1 0.23 0.42 0.19 -0.22 0.12 -0.22 0.00 -0.02 0.01 43 1 -0.19 -0.33 -0.12 -0.10 0.09 0.10 0.01 0.01 0.00 44 1 0.04 0.03 -0.15 0.08 0.02 -0.37 0.01 0.01 -0.03 45 1 -0.11 0.05 -0.05 -0.26 0.15 -0.08 -0.03 0.02 -0.01 46 1 0.06 0.13 0.10 0.02 0.03 -0.01 -0.00 -0.01 -0.01 47 1 0.07 0.07 0.02 0.02 0.05 0.03 -0.00 -0.00 -0.01 48 1 0.09 0.10 0.06 0.00 0.06 0.03 -0.00 -0.00 -0.01 31 32 33 A A A Frequencies -- 414.2896 438.1954 467.0757 Red. masses -- 2.3860 5.2037 12.0575 Frc consts -- 0.2413 0.5887 1.5498 IR Inten -- 3.9940 2.8364 2.6765 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 -0.00 0.02 -0.06 0.00 -0.01 0.01 2 9 0.04 -0.02 0.00 0.02 -0.01 0.02 -0.33 0.08 0.25 3 9 0.00 -0.03 0.02 -0.00 0.02 -0.04 0.38 -0.13 -0.21 4 8 -0.02 0.04 0.11 -0.06 0.02 -0.04 -0.02 -0.02 0.14 5 7 -0.03 0.03 -0.07 0.00 0.01 0.00 -0.00 0.00 0.00 6 7 -0.06 -0.00 -0.05 0.01 0.02 0.00 -0.00 -0.00 0.00 7 7 0.05 0.01 0.03 0.02 0.01 -0.00 -0.00 -0.00 -0.00 8 7 0.01 0.03 0.00 0.00 0.06 0.24 -0.01 0.01 0.01 9 7 -0.01 -0.01 0.00 0.03 0.05 -0.05 0.00 0.02 -0.00 10 6 -0.01 -0.03 0.02 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.04 0.05 -0.05 0.02 0.02 0.00 -0.01 0.00 0.00 12 6 0.05 -0.09 0.16 -0.01 -0.00 0.04 0.02 -0.02 -0.02 13 6 -0.02 0.01 0.03 -0.08 0.00 0.00 0.04 -0.00 -0.04 14 6 -0.02 -0.02 -0.02 0.01 -0.12 0.06 0.02 0.02 -0.02 15 6 -0.02 -0.03 -0.02 -0.01 -0.04 -0.08 -0.00 -0.00 -0.00 16 6 -0.01 -0.01 -0.01 0.06 -0.06 0.09 0.00 0.03 -0.00 17 6 0.00 -0.03 -0.02 -0.14 0.07 0.09 0.01 0.02 0.02 18 6 0.01 0.01 -0.00 -0.11 -0.02 0.15 -0.00 -0.01 0.01 19 6 0.01 0.01 -0.00 -0.15 -0.07 0.06 -0.02 -0.03 -0.01 20 6 0.00 0.01 0.01 0.05 -0.15 -0.10 -0.01 -0.04 0.00 21 6 -0.01 -0.02 0.01 0.07 0.01 -0.13 -0.00 -0.00 0.01 22 6 0.00 0.00 0.01 0.00 0.08 -0.05 0.01 0.02 0.01 23 6 0.00 0.01 -0.00 -0.05 -0.04 0.00 -0.01 -0.01 -0.00 24 6 -0.01 -0.02 -0.00 0.12 0.03 0.02 0.01 0.02 0.00 25 6 -0.00 0.01 0.00 0.14 -0.05 -0.08 0.00 -0.00 0.00 26 6 0.00 0.02 0.00 -0.04 -0.01 -0.02 -0.06 0.09 -0.07 27 6 -0.04 -0.00 -0.05 0.01 0.02 0.03 -0.06 0.10 -0.19 28 6 -0.01 0.05 -0.03 0.02 -0.02 0.01 0.26 -0.02 -0.26 29 6 0.02 0.09 -0.05 0.02 -0.04 -0.01 0.06 -0.02 0.01 30 6 -0.04 -0.04 -0.07 0.02 0.03 -0.03 0.00 -0.07 0.11 31 6 -0.00 -0.02 -0.05 -0.01 0.01 -0.03 -0.25 0.09 0.18 32 1 -0.03 -0.08 0.06 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 33 1 0.10 0.10 -0.08 0.02 0.03 0.00 -0.01 0.00 0.01 34 1 -0.10 0.00 0.08 0.13 0.26 0.10 -0.26 -0.15 0.06 35 1 -0.02 -0.04 -0.02 -0.05 -0.18 0.12 0.02 0.01 -0.02 36 1 -0.00 -0.06 -0.03 -0.28 0.09 0.01 0.01 0.03 0.02 37 1 -0.02 -0.04 0.01 0.08 0.13 -0.23 0.01 0.02 0.01 38 1 0.01 0.00 0.01 -0.02 0.21 -0.05 0.03 0.05 0.01 39 1 -0.03 -0.04 -0.01 0.20 0.11 0.14 0.03 0.05 0.01 40 1 -0.01 0.01 0.00 0.24 -0.00 -0.06 0.01 0.02 0.00 41 1 -0.05 -0.04 -0.09 0.01 0.05 0.07 -0.17 0.04 -0.03 42 1 0.04 0.13 -0.03 0.04 -0.07 -0.01 -0.24 0.13 0.03 43 1 -0.07 -0.08 -0.06 0.06 0.07 -0.05 0.09 -0.08 -0.10 44 1 -0.14 -0.18 0.58 -0.03 0.01 0.14 -0.01 -0.03 0.04 45 1 0.51 -0.30 0.13 0.08 -0.04 0.04 0.05 -0.08 -0.04 46 1 -0.03 -0.05 -0.02 -0.05 -0.12 -0.17 -0.01 -0.01 -0.01 47 1 -0.03 -0.02 -0.03 -0.06 -0.01 -0.19 -0.01 0.01 0.02 48 1 -0.02 -0.03 -0.02 0.01 0.12 -0.03 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 476.5551 482.9788 530.6135 Red. masses -- 5.1283 3.3343 1.7556 Frc consts -- 0.6862 0.4583 0.2912 IR Inten -- 4.8886 6.9811 121.5606 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 -0.01 0.01 -0.00 0.03 -0.00 0.02 2 9 -0.00 0.02 0.03 -0.02 -0.04 -0.01 -0.01 0.01 -0.03 3 9 0.03 -0.00 -0.02 -0.00 -0.00 -0.01 0.03 -0.02 0.01 4 8 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 -0.03 -0.03 -0.04 5 7 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 -0.00 7 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 7 -0.03 -0.11 0.05 -0.02 -0.02 0.05 0.02 -0.00 -0.01 9 7 -0.04 -0.09 -0.04 -0.02 -0.02 -0.02 0.05 -0.03 0.05 10 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 12 6 0.01 -0.01 0.00 -0.03 0.06 0.00 -0.01 0.01 0.02 13 6 -0.02 -0.01 0.01 0.02 0.03 0.02 -0.02 -0.01 0.03 14 6 0.00 -0.01 0.09 0.04 -0.03 -0.00 -0.05 -0.01 0.01 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 -0.00 0.00 0.01 16 6 0.01 -0.08 0.04 0.01 -0.03 0.01 0.00 -0.05 -0.01 17 6 -0.09 -0.09 -0.02 -0.05 -0.03 0.02 -0.01 -0.01 0.00 18 6 -0.03 0.04 0.07 -0.02 0.01 0.05 -0.02 0.01 -0.03 19 6 0.08 0.26 0.07 0.00 0.08 0.03 0.04 -0.03 0.04 20 6 0.16 0.24 0.00 0.06 0.05 -0.00 -0.04 0.03 -0.04 21 6 0.04 0.03 -0.05 0.02 0.01 -0.02 -0.02 0.02 -0.05 22 6 -0.08 -0.15 -0.05 -0.02 -0.04 -0.01 -0.01 0.01 -0.05 23 6 0.03 0.07 0.01 0.00 0.02 -0.00 0.02 -0.01 0.01 24 6 -0.04 -0.18 -0.02 0.00 -0.05 -0.01 -0.04 0.02 -0.01 25 6 0.08 0.02 -0.03 0.04 -0.00 -0.02 -0.05 0.02 -0.02 26 6 -0.06 -0.08 -0.03 0.10 0.17 0.07 0.04 -0.01 0.04 27 6 0.02 0.07 0.01 -0.07 -0.12 -0.05 -0.01 0.00 -0.04 28 6 0.01 -0.03 -0.03 0.04 0.07 0.03 -0.00 0.03 -0.04 29 6 -0.01 -0.04 -0.03 0.04 0.07 0.03 -0.02 0.03 -0.02 30 6 0.04 0.06 0.02 -0.07 -0.13 -0.06 0.01 -0.04 0.05 31 6 -0.06 -0.07 -0.03 0.11 0.19 0.07 0.04 -0.01 0.06 32 1 0.00 -0.01 -0.00 -0.01 0.03 0.01 0.00 0.01 0.01 33 1 0.00 0.01 0.00 -0.00 -0.04 -0.02 0.01 -0.01 -0.01 34 1 0.09 0.12 0.05 -0.05 -0.17 -0.12 0.43 0.73 0.37 35 1 -0.02 -0.01 0.13 0.02 -0.05 0.00 -0.06 -0.01 0.03 36 1 -0.15 -0.08 -0.05 -0.08 -0.02 -0.00 0.00 -0.02 0.01 37 1 -0.04 -0.11 -0.10 -0.00 -0.02 -0.05 -0.02 0.01 -0.03 38 1 -0.21 -0.36 -0.08 -0.06 -0.09 -0.02 -0.05 0.04 -0.05 39 1 -0.14 -0.41 -0.01 -0.02 -0.12 0.01 -0.06 0.03 -0.05 40 1 0.02 -0.14 -0.04 0.03 -0.04 -0.02 -0.03 0.01 -0.01 41 1 0.09 0.21 0.08 -0.24 -0.43 -0.17 0.02 -0.02 -0.11 42 1 -0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.10 0.06 -0.01 43 1 0.13 0.21 0.06 -0.26 -0.46 -0.21 -0.05 -0.08 0.11 44 1 -0.01 -0.01 0.04 0.03 0.08 -0.16 -0.01 0.01 0.00 45 1 0.03 -0.03 0.00 -0.16 0.16 0.03 -0.03 0.05 0.04 46 1 0.02 0.05 0.03 -0.03 -0.08 -0.06 0.02 0.05 0.06 47 1 0.02 0.03 -0.03 -0.03 -0.01 0.04 0.01 -0.03 -0.02 48 1 0.05 0.11 0.06 -0.07 -0.04 -0.01 0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 542.1651 556.7650 572.4456 Red. masses -- 4.9670 2.3547 6.8285 Frc consts -- 0.8602 0.4301 1.3184 IR Inten -- 28.8200 60.5428 1.7310 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.05 0.05 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 2 9 0.01 -0.02 0.05 -0.01 -0.03 0.05 0.01 -0.00 0.01 3 9 -0.03 0.02 -0.01 -0.04 0.01 -0.00 0.00 0.00 -0.01 4 8 0.03 0.00 0.06 0.01 -0.05 0.09 -0.00 -0.01 -0.01 5 7 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 6 7 -0.01 0.00 0.01 -0.00 0.02 0.03 0.00 -0.00 -0.01 7 7 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 8 7 -0.01 -0.01 0.04 -0.01 -0.02 -0.01 0.00 0.02 0.03 9 7 0.15 -0.10 0.13 -0.02 0.00 -0.01 -0.10 -0.02 0.12 10 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.01 0.00 0.01 -0.01 0.02 0.02 0.00 -0.00 -0.01 12 6 0.02 -0.02 -0.03 0.05 -0.09 -0.10 -0.01 0.02 0.03 13 6 0.03 -0.00 -0.03 0.04 -0.03 -0.09 -0.01 -0.00 0.03 14 6 0.06 -0.01 0.01 0.01 0.03 -0.03 0.02 -0.03 0.02 15 6 0.01 0.00 -0.00 0.00 0.02 0.01 -0.00 -0.01 -0.01 16 6 0.04 0.03 0.02 0.01 0.03 -0.01 0.01 0.00 0.02 17 6 -0.06 -0.00 0.07 0.01 0.01 0.01 -0.01 0.03 0.02 18 6 -0.09 0.03 -0.01 -0.00 -0.03 -0.01 -0.02 -0.03 -0.00 19 6 0.12 -0.05 0.16 0.01 0.03 -0.02 0.39 0.02 -0.38 20 6 -0.11 0.08 -0.12 0.01 -0.01 0.01 0.04 -0.08 -0.11 21 6 -0.06 0.06 -0.15 0.01 0.00 0.02 0.08 0.02 -0.08 22 6 -0.05 0.03 -0.16 -0.00 -0.01 0.02 -0.13 0.01 0.18 23 6 0.04 -0.03 0.03 -0.01 -0.00 -0.00 -0.14 -0.06 0.12 24 6 -0.13 0.05 -0.04 0.00 -0.01 0.01 -0.18 0.04 0.15 25 6 -0.12 0.08 -0.06 0.02 0.00 0.01 0.06 0.03 -0.09 26 6 -0.05 0.03 -0.05 -0.04 0.03 -0.08 -0.01 0.01 0.02 27 6 -0.01 -0.01 0.05 -0.00 -0.04 0.04 -0.01 0.01 0.00 28 6 0.01 -0.02 0.05 0.04 0.03 0.08 -0.00 -0.01 -0.01 29 6 0.04 -0.03 0.01 0.03 -0.04 0.03 0.01 0.00 -0.01 30 6 -0.01 0.05 -0.09 -0.04 0.05 -0.10 0.01 -0.00 -0.01 31 6 -0.04 0.05 -0.07 -0.02 0.12 -0.05 -0.00 -0.01 -0.01 32 1 -0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.01 33 1 -0.01 0.01 0.02 -0.02 0.03 0.04 0.01 -0.01 -0.01 34 1 -0.32 -0.51 -0.23 0.20 0.65 0.45 0.01 -0.05 -0.03 35 1 0.06 -0.00 0.01 0.03 0.05 -0.03 0.01 -0.03 0.02 36 1 -0.07 0.00 0.06 0.02 0.05 0.02 -0.03 0.02 0.01 37 1 -0.03 0.06 -0.10 0.01 0.01 0.01 0.11 0.22 -0.23 38 1 -0.17 0.09 -0.18 0.01 -0.02 0.03 -0.23 0.21 0.17 39 1 -0.17 0.09 -0.17 0.01 -0.02 0.02 -0.08 0.11 0.31 40 1 -0.06 0.06 -0.05 0.01 0.01 0.01 0.30 0.09 -0.04 41 1 -0.05 -0.01 0.13 -0.09 -0.11 0.10 -0.01 0.02 0.01 42 1 0.13 -0.10 -0.00 0.09 -0.20 -0.02 0.02 0.02 -0.01 43 1 0.04 0.06 -0.18 -0.03 -0.02 -0.24 0.02 0.01 -0.01 44 1 0.01 -0.02 -0.03 0.01 -0.12 -0.03 0.00 0.02 -0.01 45 1 0.02 -0.04 -0.04 0.06 -0.16 -0.12 -0.03 0.06 0.04 46 1 -0.02 -0.06 -0.07 0.01 0.04 0.05 -0.01 -0.04 -0.05 47 1 -0.02 0.04 0.01 0.01 0.02 0.02 -0.01 0.00 -0.03 48 1 -0.02 0.03 0.00 0.01 -0.02 -0.00 -0.01 0.04 0.00 40 41 42 A A A Frequencies -- 575.5376 580.3712 588.0982 Red. masses -- 4.5282 3.5914 4.5709 Frc consts -- 0.8837 0.7127 0.9314 IR Inten -- 12.3520 50.2405 2.5751 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.01 0.03 -0.00 -0.02 -0.08 0.05 -0.02 2 9 -0.01 0.03 -0.05 -0.02 0.01 -0.06 0.02 -0.04 0.05 3 9 0.01 -0.01 0.03 -0.01 -0.05 0.01 -0.01 0.00 -0.06 4 8 -0.04 0.04 -0.00 0.00 0.12 0.01 0.06 -0.03 -0.00 5 7 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 6 7 0.00 0.00 0.01 0.01 0.04 0.03 0.00 0.01 -0.01 7 7 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.01 0.01 0.00 8 7 -0.03 0.01 0.01 -0.00 -0.00 0.01 0.11 0.04 -0.05 9 7 -0.04 -0.10 -0.05 0.00 0.01 0.01 0.00 -0.05 -0.00 10 6 0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.01 0.00 -0.00 11 6 -0.00 0.00 0.01 -0.00 0.03 0.04 0.01 0.01 -0.00 12 6 0.01 -0.02 -0.02 0.01 -0.09 -0.08 -0.03 0.02 0.05 13 6 -0.01 0.03 -0.07 -0.07 -0.05 -0.08 -0.03 -0.08 0.12 14 6 -0.01 0.04 -0.09 -0.10 0.00 0.04 -0.02 -0.08 0.16 15 6 -0.00 -0.03 -0.04 0.01 0.05 0.02 0.01 0.04 0.04 16 6 0.02 0.11 -0.00 -0.01 0.01 0.03 -0.02 -0.13 0.03 17 6 -0.01 0.06 0.05 -0.02 -0.00 0.00 0.09 0.00 -0.10 18 6 -0.05 -0.08 -0.00 -0.01 0.01 0.01 0.09 0.04 -0.06 19 6 0.06 0.30 0.11 0.01 -0.04 -0.03 0.04 0.12 0.06 20 6 -0.07 -0.13 0.01 0.02 0.02 -0.01 -0.08 -0.09 0.01 21 6 0.03 0.08 0.04 0.00 -0.01 -0.02 -0.05 0.03 0.02 22 6 0.01 -0.06 -0.03 -0.01 0.01 0.01 0.01 0.01 -0.05 23 6 -0.08 -0.21 -0.06 0.01 0.03 0.01 -0.04 -0.13 -0.04 24 6 0.02 -0.07 -0.04 -0.01 0.01 0.01 0.02 -0.00 -0.03 25 6 0.04 0.08 0.04 -0.00 -0.01 -0.02 -0.02 0.03 0.04 26 6 0.06 -0.01 -0.02 -0.02 -0.16 -0.06 -0.13 -0.06 0.04 27 6 0.06 -0.02 -0.02 0.03 -0.04 -0.04 -0.10 0.03 0.02 28 6 -0.02 -0.01 -0.01 0.11 0.22 0.07 0.07 0.11 0.04 29 6 -0.05 0.01 0.05 -0.09 -0.05 0.01 0.05 -0.04 -0.10 30 6 -0.03 -0.02 0.08 0.00 -0.00 0.10 0.07 0.02 -0.07 31 6 0.02 -0.04 0.04 0.09 0.06 0.10 0.01 0.06 -0.02 32 1 0.01 -0.00 -0.01 0.04 -0.02 -0.04 0.00 -0.00 0.00 33 1 -0.01 0.00 0.01 -0.02 0.08 0.08 0.02 0.01 -0.01 34 1 -0.09 0.01 -0.02 -0.17 -0.25 -0.20 0.12 -0.12 -0.04 35 1 -0.02 0.02 -0.11 -0.10 0.01 0.06 -0.01 -0.06 0.18 36 1 -0.02 0.11 0.06 -0.04 0.01 -0.01 0.17 -0.16 -0.09 37 1 0.21 0.39 0.11 -0.03 -0.05 -0.04 0.09 0.25 0.09 38 1 0.19 0.20 0.01 -0.05 -0.02 0.00 0.16 0.22 -0.02 39 1 0.14 0.22 -0.03 -0.03 -0.03 0.02 0.11 0.23 -0.06 40 1 0.15 0.42 0.07 -0.00 -0.06 -0.02 0.05 0.26 0.07 41 1 0.08 0.00 -0.05 -0.04 -0.21 -0.16 -0.16 -0.06 0.01 42 1 -0.08 0.07 0.07 -0.36 -0.35 -0.13 -0.01 -0.24 -0.18 43 1 -0.04 -0.01 0.14 -0.15 -0.20 0.09 0.04 -0.07 -0.16 44 1 -0.02 -0.01 0.10 -0.03 -0.07 0.12 0.01 0.01 -0.11 45 1 0.09 -0.12 -0.05 0.14 -0.26 -0.13 -0.12 0.18 0.09 46 1 -0.00 -0.01 0.00 0.06 0.14 0.08 0.02 0.03 -0.03 47 1 -0.00 -0.02 -0.00 0.06 -0.06 -0.11 0.02 -0.01 -0.09 48 1 -0.00 -0.09 -0.06 0.11 0.11 0.04 0.04 0.21 0.10 43 44 45 A A A Frequencies -- 634.9444 647.4796 657.4699 Red. masses -- 4.2751 5.8495 5.2688 Frc consts -- 1.0155 1.4448 1.3419 IR Inten -- 0.1306 2.7474 7.1204 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.03 -0.00 0.16 -0.04 -0.00 -0.10 0.02 0.03 2 9 0.01 -0.01 0.00 0.01 -0.02 0.05 -0.00 0.02 -0.03 3 9 -0.01 -0.01 -0.02 -0.03 0.00 -0.03 0.02 -0.04 0.01 4 8 -0.04 -0.02 -0.02 0.08 -0.05 -0.03 -0.09 -0.04 -0.00 5 7 -0.01 0.01 0.01 -0.02 0.04 0.03 -0.03 0.07 0.07 6 7 0.01 -0.02 -0.02 0.01 -0.04 -0.05 0.02 -0.07 -0.05 7 7 -0.00 0.01 0.01 -0.01 0.03 0.03 -0.04 0.03 0.04 8 7 0.03 -0.02 -0.01 -0.17 0.06 -0.02 0.07 -0.06 -0.01 9 7 0.01 0.01 0.01 -0.03 0.02 -0.05 0.03 -0.02 -0.00 10 6 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.00 0.01 11 6 0.01 -0.02 -0.02 0.02 -0.04 -0.05 0.02 -0.07 -0.07 12 6 -0.03 0.06 0.08 -0.03 0.07 0.10 0.01 0.09 0.06 13 6 -0.03 0.00 0.04 0.04 -0.01 0.11 0.05 0.12 -0.04 14 6 0.08 -0.07 0.01 -0.05 0.09 -0.12 0.20 0.01 -0.01 15 6 0.01 -0.07 -0.09 -0.01 -0.00 -0.02 0.02 -0.02 -0.01 16 6 0.11 0.31 0.12 -0.13 0.04 -0.11 0.09 -0.07 -0.02 17 6 0.04 0.07 0.00 -0.07 -0.01 0.07 0.04 -0.03 -0.03 18 6 -0.03 -0.21 -0.09 -0.07 0.01 0.01 0.06 0.08 0.03 19 6 0.02 -0.03 -0.03 -0.08 0.04 0.04 -0.05 0.01 0.10 20 6 0.01 0.05 0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.03 21 6 -0.04 0.07 0.01 0.13 -0.06 0.04 0.10 -0.07 -0.01 22 6 -0.03 -0.02 -0.05 0.06 -0.04 0.12 0.03 -0.01 0.09 23 6 0.05 0.07 -0.00 -0.02 -0.00 0.02 -0.03 -0.01 0.02 24 6 0.01 -0.05 -0.00 -0.04 0.02 0.00 -0.12 0.08 -0.04 25 6 0.01 0.03 0.06 0.01 0.01 -0.06 -0.05 0.02 -0.15 26 6 -0.05 -0.05 0.02 -0.09 -0.05 0.06 0.04 -0.02 -0.09 27 6 -0.05 -0.01 -0.01 -0.13 -0.01 0.00 0.07 -0.10 -0.04 28 6 0.05 0.10 0.03 0.09 0.17 0.06 0.09 0.13 0.06 29 6 -0.00 -0.03 -0.05 0.03 -0.08 -0.12 -0.10 -0.06 0.06 30 6 0.06 0.01 0.02 0.13 0.03 -0.01 -0.06 0.11 0.05 31 6 -0.00 -0.03 0.00 -0.04 -0.07 -0.03 -0.05 -0.07 -0.05 32 1 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 0.01 0.01 33 1 0.03 -0.05 -0.05 0.07 -0.12 -0.13 0.07 -0.22 -0.19 34 1 0.09 0.11 0.06 0.19 0.01 0.01 -0.13 0.09 0.06 35 1 0.07 -0.11 -0.07 0.04 0.17 -0.22 0.14 -0.06 0.02 36 1 0.16 0.45 0.16 -0.18 0.07 0.03 0.09 -0.21 -0.04 37 1 -0.11 -0.09 0.02 0.12 -0.07 0.03 0.11 -0.00 -0.04 38 1 -0.11 -0.22 -0.08 0.07 -0.05 0.13 0.03 0.07 0.09 39 1 -0.08 -0.22 -0.06 -0.02 0.02 0.05 -0.08 0.13 -0.01 40 1 -0.08 -0.10 0.04 0.03 -0.00 -0.06 -0.01 0.06 -0.14 41 1 -0.08 -0.06 -0.04 -0.18 -0.10 -0.03 0.02 -0.18 -0.06 42 1 -0.09 -0.15 -0.10 -0.06 -0.29 -0.21 -0.20 -0.21 -0.00 43 1 0.04 -0.00 0.02 0.15 0.04 -0.03 -0.05 0.13 0.06 44 1 -0.03 0.07 0.08 0.01 0.05 -0.08 -0.03 0.09 0.19 45 1 -0.01 0.10 0.09 -0.13 0.22 0.14 0.09 -0.04 0.02 46 1 -0.05 -0.21 -0.27 0.01 0.08 0.13 -0.09 -0.22 -0.12 47 1 -0.07 0.02 -0.14 0.03 -0.03 0.11 -0.10 0.20 0.17 48 1 -0.06 0.11 -0.04 -0.00 -0.22 -0.08 -0.13 -0.07 -0.03 46 47 48 A A A Frequencies -- 660.8083 684.0744 705.5540 Red. masses -- 6.1223 3.6477 4.0613 Frc consts -- 1.5751 1.0057 1.1912 IR Inten -- 3.5453 36.1253 25.9249 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.00 0.00 2 9 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 3 9 0.00 -0.02 0.00 0.01 0.00 0.01 -0.03 0.01 0.01 4 8 -0.02 -0.03 -0.01 0.04 0.01 0.02 -0.04 0.01 -0.01 5 7 -0.03 0.07 0.06 -0.11 0.15 0.16 0.05 -0.07 -0.08 6 7 0.02 -0.06 -0.05 0.07 -0.05 -0.07 -0.09 0.15 0.17 7 7 -0.03 0.03 0.04 -0.02 0.15 0.11 -0.10 0.14 0.15 8 7 -0.05 0.02 0.04 0.01 0.02 0.00 -0.02 -0.08 -0.02 9 7 -0.04 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 0.00 0.01 0.06 -0.01 -0.04 0.07 -0.18 -0.16 11 6 0.02 -0.06 -0.06 0.10 -0.13 -0.12 0.01 -0.06 -0.05 12 6 0.00 0.06 0.05 -0.08 -0.07 -0.03 0.04 0.02 -0.03 13 6 0.05 0.07 -0.01 -0.01 -0.06 -0.03 -0.00 0.02 -0.01 14 6 0.07 0.06 -0.06 -0.09 -0.03 0.04 0.05 0.01 -0.02 15 6 0.00 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.02 16 6 -0.04 -0.13 -0.09 -0.02 0.02 0.03 0.03 0.07 0.01 17 6 -0.05 -0.01 0.04 0.01 0.01 -0.01 -0.01 -0.02 0.00 18 6 -0.02 0.07 0.05 -0.00 -0.04 -0.02 0.02 0.10 0.04 19 6 0.12 -0.04 -0.17 -0.01 0.00 0.01 0.01 0.00 -0.01 20 6 -0.03 0.01 0.04 -0.00 -0.00 -0.00 0.01 0.02 0.00 21 6 -0.23 0.09 -0.03 0.01 0.01 0.00 -0.02 -0.03 -0.01 22 6 -0.07 0.08 -0.21 0.00 -0.01 0.01 0.01 0.03 -0.01 23 6 0.02 -0.03 -0.04 0.00 0.01 0.00 -0.02 -0.04 -0.00 24 6 0.22 -0.11 0.06 -0.01 -0.00 -0.01 0.02 0.02 0.01 25 6 0.07 -0.08 0.25 -0.00 0.01 -0.01 -0.01 -0.04 0.00 26 6 0.02 -0.01 -0.05 -0.01 -0.03 -0.03 -0.01 0.00 0.03 27 6 0.02 -0.07 -0.02 0.04 0.03 0.02 -0.04 0.02 -0.00 28 6 0.07 0.10 0.05 -0.04 -0.08 -0.03 -0.01 0.01 -0.00 29 6 -0.06 -0.05 0.02 0.02 0.04 0.03 0.04 -0.00 -0.05 30 6 -0.02 0.08 0.02 -0.05 -0.02 -0.03 0.08 -0.05 0.02 31 6 -0.05 -0.06 -0.04 0.04 0.08 0.02 0.00 -0.02 0.03 32 1 -0.01 -0.00 0.00 0.12 -0.14 -0.15 0.25 -0.52 -0.50 33 1 0.08 -0.20 -0.18 0.30 -0.46 -0.47 0.04 -0.18 -0.14 34 1 -0.04 0.03 0.02 -0.01 -0.06 -0.02 -0.01 0.07 0.02 35 1 0.07 0.06 -0.05 -0.08 -0.00 0.05 0.04 -0.01 -0.04 36 1 -0.15 -0.17 -0.06 0.03 0.08 0.02 -0.04 -0.14 -0.04 37 1 -0.20 0.12 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 38 1 -0.01 0.10 -0.19 -0.01 -0.04 0.01 0.04 0.11 0.00 39 1 0.23 -0.05 0.04 -0.03 -0.03 -0.01 0.06 0.10 0.02 40 1 0.05 -0.03 0.25 -0.01 -0.00 -0.01 0.01 -0.01 0.00 41 1 -0.02 -0.13 -0.04 0.07 0.09 0.04 -0.04 0.02 -0.01 42 1 -0.12 -0.18 -0.03 0.06 0.09 0.05 0.02 -0.00 -0.05 43 1 -0.00 0.11 0.02 -0.07 -0.07 -0.06 0.07 -0.05 0.03 44 1 -0.02 0.05 0.07 -0.13 -0.14 -0.04 0.04 0.04 0.02 45 1 0.01 0.01 0.03 -0.13 -0.12 -0.05 0.10 0.01 -0.03 46 1 -0.04 -0.04 0.06 0.05 0.11 0.04 -0.02 -0.07 -0.05 47 1 -0.03 0.09 0.18 0.05 -0.10 -0.12 -0.03 0.05 0.03 48 1 -0.06 -0.17 -0.04 0.07 0.10 0.04 -0.04 -0.02 -0.02 49 50 51 A A A Frequencies -- 708.5854 721.7616 735.2424 Red. masses -- 5.4267 5.5375 4.8639 Frc consts -- 1.6054 1.6996 1.5491 IR Inten -- 11.2970 18.7251 12.0698 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.05 0.01 0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 -0.05 -0.00 0.05 -0.02 0.03 0.04 3 9 -0.05 0.02 0.01 -0.12 0.05 0.05 -0.05 0.02 0.02 4 8 -0.03 0.02 -0.00 -0.10 0.04 0.00 0.02 0.03 0.02 5 7 -0.05 0.07 0.07 -0.01 0.05 0.05 -0.04 0.01 0.03 6 7 0.06 -0.09 -0.09 0.02 -0.05 -0.02 0.03 0.01 -0.02 7 7 0.05 -0.06 -0.07 -0.02 -0.02 -0.01 0.04 0.02 -0.01 8 7 -0.07 -0.22 -0.06 0.07 0.08 0.05 0.06 -0.04 0.02 9 7 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.02 10 6 -0.03 0.10 0.08 -0.02 0.01 0.02 0.03 0.03 -0.00 11 6 0.01 0.01 0.02 -0.01 -0.02 -0.01 0.04 -0.00 0.01 12 6 -0.02 -0.03 -0.03 0.06 -0.01 -0.11 -0.05 -0.14 -0.09 13 6 -0.01 -0.01 -0.04 0.03 0.07 -0.10 -0.00 -0.03 -0.06 14 6 0.04 -0.01 -0.01 0.12 0.08 -0.08 -0.13 -0.01 -0.00 15 6 0.01 -0.02 -0.03 0.02 0.03 0.01 -0.03 -0.00 0.01 16 6 0.06 0.23 0.07 0.05 -0.17 -0.09 0.05 0.01 0.05 17 6 -0.03 -0.06 -0.01 0.01 0.04 0.02 0.01 -0.00 -0.01 18 6 0.06 0.26 0.10 -0.02 -0.10 -0.00 0.02 0.00 0.03 19 6 0.02 0.02 -0.01 -0.00 -0.02 0.01 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 -0.03 -0.07 -0.00 0.01 -0.01 0.01 21 6 -0.06 -0.09 -0.02 0.02 0.06 0.01 -0.02 0.01 -0.00 22 6 0.02 0.08 -0.01 -0.03 -0.04 -0.01 -0.02 0.01 -0.01 23 6 -0.05 -0.11 -0.01 0.04 0.08 0.01 -0.01 0.01 -0.00 24 6 0.05 0.05 0.02 -0.03 -0.04 -0.02 -0.01 0.00 -0.02 25 6 -0.03 -0.10 -0.00 0.02 0.06 -0.01 0.00 0.00 -0.03 26 6 -0.05 -0.06 0.01 -0.05 -0.07 0.01 0.18 0.30 0.12 27 6 -0.04 0.05 0.01 -0.08 0.07 -0.01 -0.04 -0.06 -0.04 28 6 -0.04 -0.02 -0.02 -0.06 0.00 -0.01 0.03 0.09 0.04 29 6 0.07 0.02 -0.06 0.14 0.01 -0.13 -0.00 -0.09 -0.08 30 6 0.10 -0.10 0.01 0.24 -0.19 0.05 0.11 0.02 0.03 31 6 0.04 0.04 0.06 0.04 0.01 0.11 -0.13 -0.23 -0.07 32 1 -0.12 0.27 0.25 -0.04 0.07 0.05 0.03 0.02 0.01 33 1 0.01 0.02 0.02 -0.00 -0.08 -0.04 0.08 -0.02 -0.04 34 1 0.00 0.11 0.05 -0.23 0.01 -0.03 -0.04 -0.05 -0.03 35 1 0.04 -0.04 -0.07 0.07 0.04 -0.01 -0.16 0.00 0.09 36 1 -0.10 -0.32 -0.11 0.02 -0.06 0.00 0.02 -0.04 -0.01 37 1 -0.02 0.00 -0.03 0.01 0.07 -0.01 -0.02 0.03 -0.03 38 1 0.13 0.31 0.02 -0.09 -0.16 -0.03 -0.02 0.02 -0.01 39 1 0.17 0.28 0.06 -0.09 -0.17 -0.04 -0.00 0.00 -0.01 40 1 0.02 -0.02 0.01 0.01 0.06 -0.01 -0.01 0.02 -0.03 41 1 -0.00 0.12 0.02 -0.02 0.15 -0.02 -0.20 -0.37 -0.19 42 1 0.06 0.03 -0.06 0.09 0.01 -0.14 0.08 0.03 -0.03 43 1 0.07 -0.15 0.00 0.20 -0.25 0.04 0.27 0.27 0.13 44 1 -0.06 -0.05 0.04 -0.00 -0.02 0.11 -0.06 -0.19 -0.17 45 1 -0.00 -0.12 -0.06 0.16 -0.26 -0.18 -0.14 -0.13 -0.09 46 1 -0.01 -0.09 -0.12 -0.06 -0.06 0.07 0.07 0.17 0.11 47 1 -0.03 0.03 -0.06 -0.04 0.18 0.25 0.07 -0.18 -0.13 48 1 -0.03 0.07 -0.01 -0.07 -0.22 -0.06 0.10 0.03 0.02 52 53 54 A A A Frequencies -- 748.6171 780.6283 786.1390 Red. masses -- 2.4686 4.6477 5.2787 Frc consts -- 0.8151 1.6687 1.9221 IR Inten -- 6.7469 23.6498 12.5588 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 -0.01 0.01 -0.04 0.02 -0.01 0.03 2 9 -0.01 0.00 0.01 -0.07 0.02 0.04 -0.08 0.03 0.04 3 9 -0.01 0.00 0.01 -0.04 0.01 0.03 -0.05 0.01 0.04 4 8 -0.01 0.01 0.00 0.07 -0.02 0.01 -0.00 0.00 0.01 5 7 0.00 0.01 0.00 0.07 0.09 0.03 0.03 0.04 0.02 6 7 -0.00 -0.01 -0.00 -0.04 -0.07 0.01 -0.01 -0.03 0.01 7 7 -0.01 -0.00 0.00 -0.09 -0.06 0.02 -0.04 -0.02 0.01 8 7 0.03 0.07 0.03 0.01 -0.03 0.02 0.07 -0.01 -0.05 9 7 -0.00 -0.02 0.00 0.05 -0.03 0.05 -0.10 0.07 -0.10 10 6 -0.00 -0.00 0.00 -0.08 -0.05 0.03 -0.03 -0.02 0.01 11 6 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 -0.03 -0.00 -0.02 12 6 0.02 0.00 -0.01 0.26 0.17 0.00 0.11 0.06 -0.02 13 6 0.01 0.01 -0.01 0.04 0.04 0.01 0.01 0.02 -0.01 14 6 0.01 0.01 -0.00 -0.21 -0.00 0.01 -0.05 -0.07 0.09 15 6 0.00 0.01 0.01 -0.05 -0.09 -0.06 -0.01 -0.03 0.01 16 6 -0.00 -0.07 -0.02 -0.01 0.03 0.06 0.03 -0.01 0.03 17 6 -0.02 -0.06 -0.02 0.04 -0.01 0.01 -0.09 -0.04 -0.06 18 6 -0.02 -0.10 -0.03 0.05 -0.02 0.05 -0.06 0.11 -0.08 19 6 0.03 0.05 0.01 0.04 -0.03 0.03 -0.08 0.04 -0.08 20 6 0.08 0.16 0.02 0.05 -0.04 0.05 -0.13 0.03 -0.11 21 6 -0.03 -0.06 -0.01 -0.09 0.03 0.04 0.20 -0.06 -0.11 22 6 0.04 0.09 0.01 -0.07 0.03 0.03 0.13 -0.08 -0.09 23 6 -0.08 -0.16 -0.02 -0.03 0.02 -0.03 0.08 -0.01 0.07 24 6 0.03 0.09 0.01 0.02 -0.00 -0.08 -0.06 -0.01 0.16 25 6 -0.04 -0.07 -0.02 0.03 0.00 -0.10 -0.06 0.01 0.21 26 6 0.01 0.00 -0.00 0.05 -0.04 -0.04 0.08 0.01 -0.03 27 6 0.00 0.00 -0.00 0.09 -0.04 -0.02 0.10 -0.05 -0.03 28 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 29 6 0.01 -0.00 -0.01 0.03 0.01 -0.05 0.02 0.00 -0.06 30 6 0.02 -0.01 0.00 0.02 0.01 -0.04 0.03 -0.00 -0.03 31 6 -0.00 -0.00 0.01 -0.01 0.02 0.00 -0.02 -0.01 -0.00 32 1 -0.00 0.00 0.00 -0.08 0.00 0.01 -0.03 0.00 0.00 33 1 -0.01 -0.01 -0.00 -0.13 -0.12 -0.06 -0.05 -0.06 -0.03 34 1 -0.04 -0.02 -0.01 0.03 -0.05 -0.01 -0.01 -0.03 -0.01 35 1 0.00 0.01 0.02 -0.21 0.02 0.08 -0.09 -0.11 0.12 36 1 0.15 0.71 0.25 0.02 -0.01 -0.01 0.08 0.36 0.14 37 1 -0.15 -0.30 -0.03 -0.11 0.09 -0.06 0.30 -0.07 0.12 38 1 0.07 0.16 0.02 -0.02 0.01 0.04 0.01 -0.01 -0.11 39 1 0.08 0.18 0.03 0.04 -0.01 -0.03 -0.09 0.05 0.05 40 1 -0.14 -0.27 -0.04 -0.07 0.07 -0.12 0.22 -0.01 0.27 41 1 0.00 -0.00 -0.01 0.16 -0.01 -0.09 0.13 -0.08 -0.13 42 1 0.01 -0.00 -0.01 0.07 -0.05 -0.06 0.09 -0.00 -0.05 43 1 0.02 -0.01 0.00 0.02 -0.02 -0.09 0.06 0.03 -0.05 44 1 0.01 0.00 0.01 0.27 0.21 0.05 0.10 0.08 0.05 45 1 0.03 -0.03 -0.02 0.29 0.19 0.01 0.15 0.04 -0.02 46 1 -0.01 0.01 0.03 0.08 0.15 0.10 0.02 -0.02 -0.08 47 1 -0.00 0.02 0.04 0.09 -0.33 -0.24 0.00 -0.09 -0.15 48 1 -0.00 -0.04 -0.01 0.14 -0.08 -0.06 0.02 0.17 0.07 55 56 57 A A A Frequencies -- 790.3802 795.0937 804.7040 Red. masses -- 5.6901 1.7718 3.4344 Frc consts -- 2.0943 0.6599 1.3103 IR Inten -- 28.0042 54.2568 6.1369 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.07 0.00 0.04 2 9 -0.19 0.06 0.12 0.01 -0.00 -0.00 0.02 -0.01 -0.01 3 9 -0.10 0.02 0.09 0.00 -0.00 -0.00 0.02 -0.01 -0.02 4 8 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.07 -0.03 0.02 5 7 -0.02 -0.11 -0.07 -0.01 -0.01 -0.01 -0.00 -0.02 -0.02 6 7 0.02 0.06 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 7 7 0.07 0.04 -0.01 0.01 0.01 -0.00 0.01 0.01 0.00 8 7 -0.01 0.00 0.01 0.00 -0.02 0.01 0.17 -0.07 0.03 9 7 0.01 -0.01 0.01 0.02 -0.00 0.01 -0.02 0.01 -0.02 10 6 0.05 0.03 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.00 11 6 0.05 0.01 0.04 0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.25 0.00 0.16 -0.04 -0.01 0.02 -0.05 0.01 0.07 13 6 -0.01 -0.03 0.02 0.00 -0.00 0.00 0.01 -0.02 0.01 14 6 0.03 0.01 -0.03 -0.00 0.02 -0.04 -0.13 0.12 -0.16 15 6 0.01 0.04 0.02 -0.00 0.01 -0.01 -0.04 -0.02 -0.08 16 6 0.00 0.00 -0.01 0.03 0.01 -0.01 0.21 0.00 -0.02 17 6 0.01 0.02 0.02 -0.03 -0.14 -0.05 -0.06 0.04 0.04 18 6 0.00 -0.02 0.01 0.03 0.10 0.06 -0.05 -0.01 0.04 19 6 0.01 -0.00 0.01 0.00 -0.03 0.00 -0.01 0.02 -0.02 20 6 0.02 0.00 0.02 -0.02 -0.08 0.01 -0.01 0.04 -0.02 21 6 -0.03 0.01 0.02 -0.02 0.03 0.01 0.04 -0.02 -0.05 22 6 -0.02 0.01 0.02 -0.04 -0.03 -0.00 0.03 0.01 -0.04 23 6 -0.01 -0.01 -0.01 0.02 0.08 0.00 -0.00 -0.03 0.01 24 6 0.01 0.01 -0.02 -0.01 -0.04 -0.03 -0.01 0.02 0.04 25 6 0.01 -0.00 -0.03 0.02 0.00 -0.03 -0.01 -0.00 0.04 26 6 0.13 -0.12 -0.11 -0.01 -0.01 -0.00 -0.06 -0.05 -0.00 27 6 0.26 -0.12 -0.05 -0.01 0.00 0.00 -0.04 0.02 0.01 28 6 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 29 6 0.06 0.04 -0.13 -0.00 0.00 0.01 -0.00 0.01 0.03 30 6 0.04 0.01 -0.10 -0.00 0.00 0.00 -0.02 0.01 -0.00 31 6 -0.01 0.04 0.01 0.00 0.01 0.00 0.01 0.03 -0.00 32 1 0.05 -0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 33 1 0.05 0.16 0.11 0.01 0.02 0.01 0.01 0.05 0.02 34 1 0.10 -0.03 -0.02 0.02 -0.01 -0.00 0.08 -0.15 -0.04 35 1 0.06 0.05 -0.04 0.01 0.05 -0.01 -0.09 0.26 0.07 36 1 -0.03 -0.14 -0.05 0.18 0.81 0.30 -0.07 -0.22 -0.02 37 1 -0.05 -0.01 -0.02 0.07 0.22 0.00 0.01 -0.10 -0.02 38 1 -0.00 -0.00 0.02 -0.00 0.03 0.01 -0.03 0.00 -0.05 39 1 0.01 -0.01 -0.01 0.05 0.04 0.01 -0.04 -0.02 0.01 40 1 -0.04 -0.02 -0.04 0.10 0.24 -0.01 0.01 -0.12 0.04 41 1 0.46 -0.01 -0.25 0.00 0.03 0.02 -0.01 0.12 0.10 42 1 0.17 -0.09 -0.16 -0.01 -0.01 -0.00 -0.05 -0.07 -0.01 43 1 0.05 -0.03 -0.21 -0.02 -0.01 -0.01 -0.07 -0.07 -0.03 44 1 -0.22 0.03 0.11 -0.03 -0.01 -0.00 -0.02 0.02 -0.02 45 1 -0.22 0.05 0.18 -0.04 0.01 0.02 -0.09 0.09 0.09 46 1 0.00 0.03 0.03 0.00 0.04 0.07 0.06 0.28 0.37 47 1 0.00 0.05 0.05 0.01 0.01 0.05 0.12 -0.21 0.04 48 1 0.00 0.00 0.01 0.01 -0.09 -0.03 0.16 -0.44 -0.20 58 59 60 A A A Frequencies -- 844.7229 865.6648 879.0086 Red. masses -- 1.4531 1.3993 1.8461 Frc consts -- 0.6109 0.6178 0.8404 IR Inten -- 53.8602 15.4557 35.1560 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.01 0.02 -0.05 2 9 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 8 7 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.02 9 7 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 13 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 14 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 16 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 17 6 -0.00 0.00 0.00 0.02 -0.01 0.04 0.07 -0.03 0.10 18 6 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.02 -0.08 0.01 19 6 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.02 -0.02 -0.01 20 6 0.00 -0.00 0.00 0.03 0.06 0.01 0.05 0.08 0.01 21 6 -0.00 0.00 0.00 -0.04 -0.10 -0.02 0.01 -0.02 -0.03 22 6 -0.00 0.00 0.00 -0.03 -0.09 -0.02 0.01 -0.00 -0.04 23 6 -0.00 -0.00 -0.00 0.02 0.04 0.01 0.04 0.05 0.01 24 6 0.00 -0.00 -0.00 0.00 0.04 0.01 -0.09 -0.07 0.01 25 6 0.00 -0.00 -0.00 0.00 0.03 0.01 -0.07 -0.08 0.02 26 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 28 6 0.04 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.01 30 6 -0.05 -0.09 -0.04 0.00 -0.00 0.00 0.00 -0.01 0.01 31 6 0.04 0.07 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 33 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.04 0.10 0.10 34 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 35 1 0.01 0.02 -0.01 0.00 0.01 -0.00 0.00 0.02 -0.01 36 1 -0.00 -0.00 0.00 0.06 -0.03 0.07 0.13 -0.15 0.12 37 1 -0.00 -0.00 -0.00 0.31 0.58 0.07 0.04 0.00 0.01 38 1 -0.00 -0.00 0.00 0.28 0.57 0.06 -0.01 0.04 -0.05 39 1 0.00 -0.00 0.00 -0.12 -0.19 -0.03 0.24 0.63 0.06 40 1 -0.00 -0.00 -0.00 -0.10 -0.21 -0.01 0.25 0.56 0.10 41 1 -0.05 -0.09 -0.04 -0.00 0.00 0.00 -0.00 0.02 0.01 42 1 0.32 0.56 0.23 0.00 0.00 0.00 -0.00 0.00 0.01 43 1 0.32 0.57 0.24 0.00 0.00 0.00 0.01 -0.00 0.00 44 1 -0.00 0.02 0.02 -0.00 0.00 0.00 -0.02 0.01 0.02 45 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 46 1 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.02 0.02 47 1 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 -0.00 48 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.02 61 62 63 A A A Frequencies -- 882.1632 887.0313 905.5845 Red. masses -- 1.4676 3.2094 1.3822 Frc consts -- 0.6729 1.4878 0.6679 IR Inten -- 16.2435 22.9254 31.2170 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.02 0.04 -0.10 0.00 -0.00 0.00 2 9 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 4 8 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 5 7 -0.02 0.02 0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.00 6 7 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.02 0.03 0.03 0.01 -0.00 -0.01 0.00 0.00 0.00 8 7 -0.01 -0.00 0.00 -0.07 -0.01 0.03 -0.00 0.00 0.00 9 7 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 11 6 0.06 -0.12 -0.12 -0.01 0.02 0.03 0.00 0.00 -0.00 12 6 -0.01 0.02 0.00 -0.02 0.01 0.01 0.01 -0.03 -0.01 13 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 0.01 14 6 -0.01 -0.01 0.01 -0.00 0.02 -0.02 -0.01 -0.01 0.01 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 16 6 -0.01 -0.00 0.01 -0.06 0.01 0.03 -0.01 -0.00 0.01 17 6 0.01 -0.01 -0.00 0.14 -0.13 0.18 -0.00 0.01 -0.01 18 6 0.01 0.01 0.00 0.10 0.01 0.08 -0.00 -0.00 -0.00 19 6 0.00 0.01 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 20 6 -0.01 -0.02 -0.00 -0.03 -0.11 0.00 -0.00 0.00 -0.00 21 6 0.00 0.01 -0.00 0.05 0.03 -0.05 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.04 0.04 -0.10 -0.00 -0.00 0.00 23 6 -0.01 -0.01 -0.00 -0.01 -0.07 0.01 0.00 0.00 0.00 24 6 0.01 0.02 0.00 -0.06 0.10 0.06 0.00 -0.00 -0.00 25 6 0.01 0.02 0.00 -0.02 0.08 0.07 0.00 -0.00 -0.00 26 6 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.03 0.01 27 6 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.07 -0.12 -0.05 28 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.06 0.02 29 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.03 -0.01 30 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 32 1 -0.04 0.10 0.08 0.01 -0.02 -0.02 -0.00 -0.00 0.00 33 1 -0.31 0.66 0.62 0.06 -0.12 -0.11 0.00 0.01 0.00 34 1 -0.02 0.01 0.01 -0.01 0.03 0.02 -0.02 0.00 -0.00 35 1 -0.01 -0.01 0.01 0.02 0.04 -0.05 -0.02 -0.02 0.01 36 1 0.01 0.02 0.01 0.35 -0.07 0.32 -0.01 0.01 -0.02 37 1 -0.01 -0.02 -0.00 -0.05 -0.23 -0.02 0.00 0.00 -0.00 38 1 -0.01 -0.03 -0.01 -0.18 -0.22 -0.15 0.00 0.01 0.00 39 1 -0.06 -0.11 -0.02 -0.32 -0.35 -0.09 0.00 0.00 0.00 40 1 -0.05 -0.10 -0.01 -0.20 -0.33 0.03 0.00 0.00 -0.00 41 1 -0.02 0.01 0.00 0.02 0.06 0.03 0.43 0.78 0.32 42 1 -0.01 -0.01 0.01 0.00 0.01 0.02 0.09 0.17 0.07 43 1 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.06 -0.11 -0.05 44 1 -0.03 0.01 0.04 -0.02 0.01 0.02 0.01 -0.04 -0.06 45 1 0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.04 0.00 -0.00 46 1 0.01 0.01 -0.01 -0.00 0.01 0.02 0.00 -0.01 -0.02 47 1 0.00 -0.02 -0.03 0.01 -0.01 0.01 -0.00 -0.02 -0.03 48 1 0.01 0.03 0.01 0.00 -0.06 -0.03 0.00 0.02 0.01 64 65 66 A A A Frequencies -- 907.3427 919.5782 936.3761 Red. masses -- 3.8145 1.4061 4.8862 Frc consts -- 1.8502 0.7005 2.5242 IR Inten -- 22.0326 7.3269 3.2789 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.02 -0.05 2 9 0.05 -0.02 -0.04 0.00 -0.00 -0.00 0.01 0.00 -0.00 3 9 -0.06 0.02 0.04 -0.00 0.00 0.00 -0.01 0.00 0.01 4 8 0.13 -0.12 0.03 0.01 -0.01 0.00 0.01 -0.01 0.01 5 7 0.01 -0.05 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 0.02 -0.01 0.01 -0.01 0.02 0.02 0.00 -0.00 0.01 7 7 0.01 -0.00 -0.02 -0.01 0.03 0.02 -0.00 -0.00 0.00 8 7 -0.02 0.00 0.01 -0.00 0.00 0.00 0.16 0.03 -0.20 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 10 6 -0.00 0.04 0.02 0.06 -0.12 -0.12 -0.00 -0.00 0.00 11 6 -0.01 0.01 0.06 -0.01 0.02 0.02 -0.00 -0.00 -0.00 12 6 -0.15 0.17 0.04 -0.01 0.01 0.01 -0.00 0.02 -0.01 13 6 0.06 0.05 -0.15 0.00 0.00 -0.01 -0.01 -0.01 -0.01 14 6 -0.04 -0.04 0.04 -0.00 -0.00 0.00 -0.01 -0.05 0.01 15 6 -0.03 -0.01 0.03 -0.00 0.00 0.00 0.01 0.01 0.07 16 6 -0.03 -0.02 0.02 -0.00 -0.00 0.00 0.06 -0.00 -0.05 17 6 -0.00 0.02 -0.06 0.00 0.00 -0.00 -0.13 -0.10 0.35 18 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.14 0.08 -0.11 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.03 -0.06 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.01 0.06 22 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.03 0.01 0.14 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.12 -0.05 -0.05 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.05 26 6 -0.02 0.07 -0.13 -0.00 0.00 -0.01 0.01 0.02 -0.01 27 6 -0.07 0.08 -0.10 -0.00 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.02 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.03 -0.07 0.13 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.07 -0.07 0.08 0.00 -0.00 0.00 0.01 -0.00 0.01 31 6 -0.04 0.02 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 32 1 0.08 -0.11 -0.14 -0.33 0.66 0.62 0.00 0.01 -0.00 33 1 0.05 -0.17 -0.09 0.06 -0.12 -0.11 -0.01 -0.01 -0.00 34 1 -0.10 0.05 0.09 -0.01 0.00 0.01 0.01 -0.04 -0.00 35 1 -0.07 -0.06 0.09 -0.00 -0.00 0.00 -0.06 -0.16 -0.06 36 1 -0.05 0.04 -0.09 -0.00 0.00 -0.00 0.19 -0.19 0.55 37 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.01 0.10 38 1 0.02 0.02 0.01 0.00 0.00 -0.00 0.01 -0.13 0.15 39 1 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.14 -0.10 0.03 40 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.02 -0.06 41 1 -0.11 0.10 -0.01 -0.01 0.01 -0.00 0.02 0.05 0.01 42 1 -0.06 -0.02 0.15 -0.00 -0.00 0.01 0.01 0.02 0.03 43 1 0.16 -0.06 -0.07 0.01 -0.00 -0.01 0.00 -0.03 -0.03 44 1 -0.22 0.26 0.48 -0.01 0.02 0.03 -0.02 0.03 0.06 45 1 0.18 -0.16 -0.04 0.00 -0.01 0.00 0.05 -0.00 -0.01 46 1 0.06 0.11 -0.01 0.00 0.01 -0.00 0.00 -0.07 -0.15 47 1 0.04 -0.18 -0.21 0.00 -0.01 -0.01 -0.05 0.06 -0.08 48 1 0.08 0.20 0.10 0.00 0.01 0.01 -0.05 0.30 0.15 67 68 69 A A A Frequencies -- 961.8724 966.5233 984.3889 Red. masses -- 1.6833 1.7928 6.9438 Frc consts -- 0.9176 0.9868 3.9644 IR Inten -- 8.8784 15.0226 10.4251 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.00 -0.00 -0.00 3 9 0.03 -0.01 -0.03 0.04 -0.01 -0.03 -0.00 0.00 0.00 4 8 0.03 -0.03 -0.00 0.04 -0.03 -0.00 -0.01 0.00 -0.00 5 7 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.04 -0.08 0.10 6 7 0.02 -0.02 0.03 0.02 -0.02 0.03 -0.14 -0.17 0.11 7 7 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.21 0.34 -0.25 8 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.31 -0.03 -0.13 11 6 -0.00 -0.01 0.01 0.00 -0.01 0.02 0.19 -0.03 0.13 12 6 -0.05 0.07 -0.07 -0.06 0.07 -0.09 0.05 -0.01 0.02 13 6 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.03 0.01 14 6 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.02 0.03 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.02 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 23 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.01 0.06 0.01 0.01 0.07 -0.01 -0.01 -0.01 27 6 0.02 -0.01 0.08 -0.02 -0.08 0.07 0.00 0.01 -0.00 28 6 -0.01 0.00 0.02 -0.02 0.00 0.02 0.00 0.00 -0.00 29 6 -0.06 -0.03 -0.11 0.02 0.12 -0.06 -0.00 -0.01 0.00 30 6 0.02 0.10 0.02 -0.06 -0.05 -0.04 0.00 0.00 0.00 31 6 0.01 -0.03 -0.00 0.02 -0.01 0.01 0.00 0.00 0.00 32 1 0.01 0.05 -0.02 0.01 0.05 -0.02 -0.40 -0.25 0.02 33 1 -0.02 -0.03 0.02 -0.02 -0.04 0.03 -0.20 -0.37 0.31 34 1 0.05 -0.02 0.00 0.03 -0.02 0.00 -0.01 0.02 0.01 35 1 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.04 0.05 36 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 39 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.07 -0.14 0.07 0.08 0.14 0.22 -0.01 -0.03 -0.02 42 1 0.29 0.48 0.11 -0.23 -0.40 -0.28 0.01 0.02 0.01 43 1 -0.37 -0.47 -0.08 0.13 0.45 0.33 -0.01 -0.02 -0.02 44 1 -0.15 0.08 0.28 -0.17 0.05 0.28 0.09 0.03 -0.01 45 1 0.24 -0.16 -0.13 0.24 -0.20 -0.15 -0.02 -0.03 0.01 46 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 47 1 -0.00 0.03 0.03 -0.00 0.01 0.00 0.01 -0.05 -0.02 48 1 -0.01 -0.02 -0.01 -0.00 0.01 0.00 0.01 -0.04 -0.03 70 71 72 A A A Frequencies -- 997.5271 1003.0912 1010.6499 Red. masses -- 1.3387 2.3601 1.3483 Frc consts -- 0.7849 1.3992 0.8114 IR Inten -- 0.0250 2.5043 0.4884 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.06 0.01 -0.02 0.00 -0.00 0.00 5 7 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 -0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 8 7 0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.00 0.10 0.08 0.03 -0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.01 0.07 0.09 0.16 -0.00 -0.00 -0.01 15 6 0.00 0.01 0.01 -0.06 -0.13 -0.12 0.00 0.00 0.01 16 6 0.00 0.00 -0.00 -0.06 -0.02 0.06 0.00 -0.00 -0.00 17 6 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 18 6 0.01 0.01 0.01 -0.02 0.03 -0.06 -0.00 -0.01 -0.00 19 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 20 6 -0.01 -0.02 -0.00 -0.03 0.01 -0.03 0.01 0.02 0.00 21 6 0.05 0.10 0.01 0.01 0.01 0.00 0.02 0.03 0.00 22 6 -0.05 -0.10 -0.02 -0.02 -0.02 0.05 -0.02 -0.03 -0.00 23 6 0.01 0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 24 6 -0.01 -0.02 0.00 0.04 -0.01 -0.02 0.05 0.10 0.01 25 6 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.05 -0.11 -0.01 26 6 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.03 0.01 0.00 -0.00 0.00 -0.00 34 1 0.01 -0.00 0.00 -0.09 0.05 0.00 -0.01 0.00 0.00 35 1 -0.02 -0.03 -0.04 0.23 0.40 0.41 -0.01 -0.02 -0.01 36 1 -0.02 -0.01 -0.00 0.09 -0.02 0.07 -0.01 -0.01 -0.01 37 1 -0.29 -0.58 -0.05 -0.04 -0.09 0.00 -0.07 -0.14 -0.02 38 1 0.30 0.62 0.07 0.04 0.08 0.07 0.06 0.15 0.02 39 1 0.07 0.16 0.03 0.04 -0.04 -0.02 -0.29 -0.58 -0.09 40 1 -0.08 -0.15 -0.02 0.00 0.02 0.00 0.29 0.63 0.08 41 1 0.00 0.00 -0.00 -0.04 -0.06 0.01 -0.00 -0.00 0.01 42 1 -0.00 -0.00 0.00 0.02 0.03 -0.01 -0.00 0.00 -0.00 43 1 0.00 0.00 -0.00 -0.03 -0.02 0.03 -0.00 -0.00 0.01 44 1 0.01 0.01 0.00 -0.10 -0.10 -0.01 0.01 0.00 -0.00 45 1 0.00 0.01 0.00 -0.01 -0.13 -0.06 -0.01 0.01 0.01 46 1 -0.01 -0.01 -0.01 0.07 0.14 0.12 -0.00 -0.00 -0.00 47 1 -0.01 0.03 0.01 0.13 -0.42 -0.19 -0.00 0.01 0.00 48 1 -0.02 0.03 0.01 0.19 -0.27 -0.16 -0.01 0.01 0.01 73 74 75 A A A Frequencies -- 1030.0732 1038.5617 1045.0937 Red. masses -- 2.2959 2.8449 2.3408 Frc consts -- 1.4353 1.8079 1.5063 IR Inten -- 11.6014 8.0077 29.8411 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 -0.02 0.02 -0.00 0.02 -0.01 0.00 0.06 -0.04 0.00 5 7 -0.00 0.04 -0.01 0.00 -0.00 0.01 -0.02 -0.03 -0.01 6 7 0.05 -0.06 0.08 -0.01 0.01 -0.01 -0.02 0.04 -0.05 7 7 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 8 7 0.00 -0.00 0.00 -0.02 -0.01 0.04 0.06 -0.01 -0.01 9 7 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 10 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.01 11 6 -0.00 0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.04 0.05 12 6 -0.02 0.04 -0.10 0.01 -0.00 0.02 -0.01 -0.04 -0.06 13 6 -0.09 -0.11 0.11 -0.01 0.01 -0.03 0.03 0.18 0.08 14 6 0.03 0.00 0.01 -0.02 -0.01 -0.03 -0.12 0.09 0.04 15 6 0.03 0.03 -0.06 0.01 0.02 0.01 0.10 -0.04 -0.06 16 6 -0.01 0.01 0.03 0.01 -0.00 0.01 -0.06 -0.01 0.08 17 6 0.00 -0.00 0.00 0.03 -0.00 -0.02 -0.02 0.01 -0.01 18 6 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 21 6 0.01 -0.00 -0.01 0.13 -0.05 -0.13 -0.00 -0.00 -0.00 22 6 -0.01 0.00 0.03 -0.10 0.03 0.17 0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.03 0.02 -0.03 0.00 -0.00 0.00 24 6 0.02 -0.01 -0.02 0.13 -0.05 -0.14 -0.00 0.00 0.00 25 6 -0.01 -0.00 0.01 -0.10 0.03 0.17 0.00 -0.00 -0.00 26 6 0.04 0.00 0.06 -0.01 0.01 -0.01 -0.01 -0.03 -0.00 27 6 -0.03 0.04 -0.11 0.01 -0.01 0.02 0.01 0.02 -0.01 28 6 0.01 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.02 -0.06 0.12 -0.00 0.01 -0.02 -0.00 -0.01 0.02 30 6 -0.02 0.02 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.00 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.03 0.10 -0.09 -0.01 -0.02 0.02 0.00 -0.04 0.05 33 1 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.04 0.06 34 1 0.23 -0.11 -0.04 -0.02 0.00 0.01 0.07 -0.03 0.01 35 1 0.12 0.14 0.04 -0.06 -0.08 -0.04 -0.36 -0.30 -0.15 36 1 0.03 -0.02 0.01 0.08 -0.02 0.00 -0.06 0.03 -0.03 37 1 -0.00 -0.01 -0.04 0.04 0.03 -0.45 0.00 0.01 -0.00 38 1 -0.03 0.02 0.03 -0.37 0.17 0.13 0.01 -0.01 -0.00 39 1 0.01 -0.02 -0.04 0.07 0.06 -0.42 -0.00 -0.00 0.01 40 1 -0.02 0.03 0.01 -0.42 0.15 0.12 0.02 0.00 -0.00 41 1 0.19 0.15 -0.39 -0.03 -0.02 0.07 0.00 -0.05 -0.11 42 1 0.09 -0.13 0.11 -0.03 0.02 -0.02 0.01 0.01 0.03 43 1 0.17 0.08 -0.32 -0.02 -0.01 0.06 0.02 -0.01 -0.07 44 1 -0.16 -0.02 0.20 0.05 0.03 -0.03 -0.09 -0.14 -0.04 45 1 0.28 -0.04 -0.10 -0.05 0.03 0.03 -0.01 -0.16 -0.10 46 1 -0.05 -0.01 0.14 -0.02 -0.02 0.00 -0.13 -0.43 -0.22 47 1 0.01 0.13 0.24 -0.02 0.07 0.05 -0.14 0.35 0.21 48 1 -0.02 -0.31 -0.16 -0.03 -0.00 0.00 -0.24 -0.17 -0.11 76 77 78 A A A Frequencies -- 1066.4062 1076.2347 1100.1194 Red. masses -- 3.5060 2.0987 2.1078 Frc consts -- 2.3491 1.4322 1.5030 IR Inten -- 72.9298 31.6115 65.6168 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 3 9 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 4 8 -0.00 -0.00 -0.00 -0.05 0.02 -0.02 0.01 -0.01 -0.00 5 7 0.02 0.02 -0.06 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 6 7 0.13 -0.16 0.24 -0.02 0.03 -0.04 -0.00 0.00 -0.00 7 7 -0.04 0.01 -0.03 0.01 -0.00 0.01 0.00 0.00 -0.00 8 7 0.01 -0.00 -0.01 0.01 0.01 -0.03 -0.12 -0.01 0.12 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.04 0.01 0.02 0.01 -0.01 0.00 0.00 -0.00 11 6 -0.01 0.16 -0.17 0.00 -0.05 0.05 0.00 -0.00 0.01 12 6 -0.06 -0.08 0.03 -0.01 0.02 -0.05 0.00 -0.01 -0.02 13 6 0.08 0.12 0.03 0.09 0.04 0.07 0.03 0.08 0.03 14 6 -0.04 0.05 -0.00 -0.01 0.03 -0.04 -0.02 -0.03 -0.03 15 6 -0.00 -0.05 0.03 -0.04 -0.07 0.08 -0.02 0.01 0.03 16 6 0.01 -0.01 -0.02 0.04 0.00 -0.10 0.10 0.00 -0.06 17 6 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.06 0.01 -0.07 18 6 0.01 -0.01 0.02 0.02 -0.02 0.06 -0.05 0.02 -0.04 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.01 -0.01 0.01 0.04 -0.03 0.04 -0.07 0.04 -0.06 21 6 0.01 -0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.03 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 -0.01 0.00 -0.00 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.01 0.00 0.01 -0.02 0.00 0.03 0.01 -0.00 -0.04 26 6 -0.02 -0.03 -0.02 0.01 -0.06 0.08 -0.00 -0.04 0.03 27 6 0.01 0.01 0.01 -0.04 0.05 -0.03 -0.02 0.02 -0.01 28 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 -0.01 0.02 -0.03 0.05 0.01 -0.01 0.01 30 6 0.00 -0.00 0.00 -0.04 0.04 -0.04 -0.02 0.02 -0.02 31 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.02 -0.01 0.01 32 1 0.07 0.32 -0.30 -0.00 -0.04 0.05 0.00 -0.01 0.01 33 1 0.20 0.36 -0.28 -0.05 -0.10 0.08 0.00 -0.00 0.01 34 1 -0.06 0.02 0.00 0.03 -0.01 -0.02 0.03 -0.04 -0.01 35 1 -0.11 -0.09 -0.08 0.04 0.05 -0.16 -0.18 -0.19 0.12 36 1 -0.07 0.04 -0.03 -0.23 0.09 -0.09 0.71 -0.26 0.25 37 1 0.00 0.01 -0.05 -0.00 0.03 -0.13 0.03 -0.08 0.23 38 1 -0.03 0.01 -0.01 -0.07 0.03 -0.03 0.02 -0.01 0.04 39 1 -0.01 0.01 -0.03 -0.04 0.03 -0.07 0.09 -0.06 0.13 40 1 -0.04 0.02 0.01 -0.10 0.05 0.02 0.09 -0.04 -0.04 41 1 -0.05 -0.06 0.01 0.08 0.04 -0.29 0.04 0.01 -0.16 42 1 -0.00 0.02 0.00 0.25 -0.15 0.03 0.16 -0.09 0.00 43 1 -0.02 -0.02 0.02 -0.01 0.04 -0.11 -0.03 0.01 -0.01 44 1 -0.18 -0.29 -0.17 -0.10 -0.08 0.03 -0.03 -0.07 -0.04 45 1 -0.18 -0.04 0.03 0.13 -0.08 -0.07 -0.01 -0.05 -0.03 46 1 0.02 -0.08 -0.16 0.10 0.04 -0.20 0.01 0.06 0.02 47 1 -0.03 -0.07 -0.17 -0.01 -0.23 -0.37 -0.00 -0.02 -0.03 48 1 -0.02 0.19 0.10 0.06 0.44 0.23 0.02 0.07 0.04 79 80 81 A A A Frequencies -- 1120.1682 1137.5413 1146.6232 Red. masses -- 1.4433 2.1925 1.3786 Frc consts -- 1.0670 1.6716 1.0679 IR Inten -- 23.6896 10.2680 21.2858 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 0.00 5 7 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 7 0.03 -0.01 -0.01 0.03 -0.02 0.05 -0.02 -0.01 0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.02 -0.02 -0.00 0.01 -0.01 0.00 0.00 -0.00 12 6 -0.00 0.01 0.04 -0.00 0.02 0.02 0.00 -0.00 0.00 13 6 0.03 -0.01 -0.07 -0.07 -0.14 -0.05 -0.03 -0.03 -0.01 14 6 -0.01 -0.03 -0.00 -0.02 0.21 0.01 -0.01 0.06 0.00 15 6 0.01 0.03 -0.02 0.06 -0.12 0.02 0.01 -0.03 0.01 16 6 -0.05 -0.00 0.06 -0.03 -0.05 0.03 0.02 -0.01 -0.01 17 6 -0.01 0.00 0.00 0.01 0.01 -0.05 0.01 -0.00 -0.00 18 6 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 20 6 -0.01 0.00 -0.01 -0.03 0.02 -0.00 0.01 0.00 -0.05 21 6 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.06 0.04 -0.02 22 6 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.07 23 6 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.02 -0.01 -0.03 24 6 0.00 -0.00 -0.00 0.04 -0.02 0.00 -0.05 0.03 -0.02 25 6 0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.03 -0.02 0.06 26 6 0.03 -0.02 0.01 0.02 0.03 -0.01 0.00 0.01 -0.00 27 6 -0.05 0.04 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 29 6 0.05 -0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 30 6 -0.07 0.03 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 6 0.03 -0.03 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 0.03 0.04 -0.04 0.01 0.02 -0.02 0.01 0.01 -0.01 34 1 -0.14 0.07 0.01 0.06 -0.01 -0.00 0.04 -0.01 0.00 35 1 0.01 -0.02 -0.04 0.16 0.35 -0.27 0.00 0.06 -0.01 36 1 -0.05 0.02 -0.02 0.27 -0.08 0.09 0.06 -0.00 0.03 37 1 -0.00 0.00 -0.00 0.08 -0.06 0.20 -0.18 0.11 -0.34 38 1 0.02 -0.01 0.01 -0.15 0.08 -0.04 0.40 -0.21 0.14 39 1 -0.00 0.00 -0.01 0.09 -0.07 0.19 -0.18 0.15 -0.43 40 1 0.02 -0.02 0.00 -0.11 0.07 -0.06 0.47 -0.25 0.14 41 1 -0.02 0.06 -0.09 -0.03 0.03 0.09 0.00 0.01 0.00 42 1 0.67 -0.36 -0.06 0.04 -0.03 -0.01 0.02 -0.01 -0.00 43 1 -0.30 -0.00 0.43 -0.04 -0.00 0.08 -0.01 -0.00 0.02 44 1 0.06 0.07 -0.01 0.08 0.15 0.07 0.03 0.04 0.02 45 1 -0.09 -0.02 0.03 -0.01 0.05 0.04 -0.02 0.00 0.00 46 1 -0.03 0.00 0.06 0.02 -0.31 -0.39 0.01 -0.08 -0.10 47 1 0.01 0.06 0.09 -0.09 0.03 -0.21 -0.03 0.01 -0.06 48 1 -0.02 -0.11 -0.06 -0.11 0.25 0.12 -0.03 0.07 0.04 82 83 84 A A A Frequencies -- 1157.7233 1168.8020 1186.3014 Red. masses -- 2.6652 1.6809 1.8089 Frc consts -- 2.1047 1.3529 1.4999 IR Inten -- 21.6298 70.5954 34.7894 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.03 -0.00 0.00 0.00 4 8 0.07 -0.04 0.02 -0.04 0.02 0.00 -0.01 0.00 -0.00 5 7 0.00 -0.01 0.03 -0.02 0.03 -0.04 -0.05 -0.03 0.01 6 7 -0.00 0.01 -0.01 0.02 -0.01 0.02 -0.03 -0.00 -0.01 7 7 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.07 0.08 8 7 -0.10 0.05 -0.07 -0.01 0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 0.00 0.02 0.01 0.00 -0.10 0.08 -0.13 11 6 0.01 0.02 -0.02 -0.01 -0.04 0.04 0.08 -0.05 0.10 12 6 0.02 -0.03 -0.01 -0.00 0.01 -0.04 0.04 0.02 -0.01 13 6 -0.16 0.01 0.00 0.02 -0.02 0.11 0.01 -0.01 0.01 14 6 0.02 0.06 0.13 -0.02 -0.01 -0.00 -0.00 -0.01 -0.01 15 6 0.03 -0.06 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.13 0.03 -0.17 0.02 0.01 -0.03 0.00 0.00 -0.00 17 6 0.01 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.05 -0.03 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 0.03 -0.02 0.02 0.03 -0.13 0.00 0.00 -0.01 27 6 0.01 -0.00 -0.03 0.02 0.01 -0.04 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 0.05 -0.01 -0.05 0.00 0.00 -0.00 29 6 0.02 -0.01 -0.00 0.03 -0.01 -0.02 0.00 -0.00 -0.00 30 6 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.00 -0.00 0.00 31 6 -0.01 0.00 0.00 -0.01 0.02 -0.02 -0.00 0.00 -0.00 32 1 -0.02 -0.03 0.01 0.04 0.05 -0.03 0.03 0.46 -0.48 33 1 0.09 0.10 -0.06 -0.16 -0.18 0.11 0.57 0.36 -0.10 34 1 0.13 -0.08 0.01 0.25 -0.12 -0.03 0.03 -0.01 -0.00 35 1 -0.21 -0.06 0.63 -0.01 -0.00 -0.02 0.01 0.00 -0.02 36 1 -0.20 0.07 -0.06 0.03 -0.02 0.01 0.01 -0.00 0.00 37 1 0.01 0.01 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 38 1 -0.06 0.03 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.01 -0.00 0.04 -0.01 0.00 -0.01 -0.00 0.00 -0.00 40 1 -0.18 0.09 -0.02 0.00 0.01 0.00 0.00 -0.00 0.00 41 1 0.06 0.03 -0.08 -0.28 -0.05 0.48 -0.02 -0.00 0.03 42 1 0.23 -0.13 -0.03 0.14 -0.07 -0.03 0.00 -0.00 -0.00 43 1 -0.13 -0.02 0.25 -0.20 -0.05 0.38 -0.01 -0.00 0.01 44 1 0.15 0.16 0.04 -0.22 -0.28 -0.06 0.07 0.06 0.01 45 1 -0.12 -0.08 -0.04 0.26 0.24 0.07 0.08 0.06 0.01 46 1 -0.01 -0.14 -0.06 -0.00 -0.01 0.00 -0.00 0.01 0.01 47 1 -0.03 0.05 0.03 -0.00 0.01 0.01 0.00 0.00 0.01 48 1 -0.03 -0.04 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 1205.2790 1209.2418 1222.5213 Red. masses -- 1.1750 1.9841 1.7230 Frc consts -- 1.0057 1.7094 1.5173 IR Inten -- 3.5335 11.0269 85.3217 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.02 0.02 3 9 0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.03 0.01 0.02 4 8 -0.00 0.00 -0.00 0.02 -0.04 0.01 -0.03 0.02 -0.01 5 7 -0.00 0.00 -0.00 0.02 -0.03 0.06 0.02 -0.03 0.03 6 7 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.01 -0.01 7 7 0.00 -0.00 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.01 8 7 0.00 -0.00 0.01 0.04 -0.02 0.02 -0.02 0.01 -0.01 9 7 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 11 6 -0.00 -0.00 0.00 0.01 0.03 -0.04 -0.00 0.02 -0.03 12 6 -0.00 0.00 0.00 0.02 -0.04 -0.06 -0.01 0.02 0.01 13 6 0.01 -0.01 -0.01 -0.12 0.10 0.12 0.07 -0.03 -0.02 14 6 -0.01 0.00 0.00 0.07 -0.02 -0.07 -0.04 -0.02 0.03 15 6 0.00 0.00 -0.00 -0.07 0.00 0.02 0.03 0.01 -0.01 16 6 0.00 -0.00 0.00 -0.05 -0.00 0.05 0.03 0.01 -0.03 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 19 6 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 21 6 0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.00 0.00 22 6 0.04 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.05 0.03 -0.05 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.01 -0.00 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.03 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.10 -0.06 0.03 27 6 -0.00 0.00 0.00 0.02 0.00 -0.03 -0.05 0.03 -0.02 28 6 -0.00 0.00 0.00 0.03 -0.00 -0.03 0.03 0.00 -0.06 29 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.02 30 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.04 -0.04 31 6 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.09 -0.05 0.00 32 1 0.00 0.01 -0.01 -0.07 -0.18 0.14 -0.05 -0.11 0.09 33 1 -0.01 -0.01 0.01 0.20 0.21 -0.12 0.13 0.14 -0.09 34 1 -0.02 0.01 -0.00 0.32 -0.15 -0.01 0.09 -0.03 -0.02 35 1 -0.00 0.00 0.00 0.17 0.02 -0.32 -0.05 0.01 0.14 36 1 0.07 -0.02 0.04 -0.01 0.00 -0.01 0.01 -0.01 0.01 37 1 -0.11 0.09 -0.40 -0.00 0.00 -0.01 -0.00 0.00 -0.01 38 1 0.53 -0.27 0.07 0.05 -0.03 0.01 -0.02 0.01 -0.01 39 1 0.13 -0.13 0.50 0.03 -0.02 0.07 -0.01 0.01 -0.02 40 1 -0.35 0.17 -0.03 -0.01 0.01 -0.00 -0.01 0.01 0.00 41 1 -0.00 0.00 -0.00 -0.07 -0.02 0.11 -0.42 -0.02 0.62 42 1 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.08 0.03 0.03 43 1 0.01 0.00 -0.02 -0.09 -0.02 0.17 0.12 0.07 -0.32 44 1 -0.01 -0.01 -0.01 0.19 0.26 0.11 0.08 0.16 0.07 45 1 0.01 0.02 0.01 -0.19 -0.36 -0.18 -0.12 -0.24 -0.08 46 1 -0.00 -0.01 -0.01 0.07 0.21 0.06 -0.04 -0.09 -0.00 47 1 -0.00 0.01 0.01 0.03 -0.16 -0.11 -0.01 0.07 0.06 48 1 -0.01 -0.00 -0.00 0.12 0.09 0.05 -0.05 -0.04 -0.02 88 89 90 A A A Frequencies -- 1241.2401 1242.7248 1252.6852 Red. masses -- 2.7054 2.3082 1.7115 Frc consts -- 2.4558 2.1003 1.5824 IR Inten -- 17.8844 2.2705 20.0296 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.02 0.00 5 7 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.06 0.04 -0.01 6 7 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.08 -0.03 -0.01 7 7 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.07 -0.03 0.07 8 7 0.03 0.02 -0.07 0.01 0.00 -0.02 0.01 0.00 -0.01 9 7 0.04 -0.02 0.04 -0.06 0.04 -0.06 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.04 12 6 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.05 0.01 13 6 0.03 -0.01 0.01 0.01 -0.00 0.01 -0.09 0.05 -0.01 14 6 -0.01 -0.03 0.03 -0.00 -0.01 0.01 0.04 0.01 -0.00 15 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.01 -0.00 16 6 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.00 0.01 17 6 -0.13 0.06 -0.08 -0.05 0.02 -0.03 -0.02 0.01 -0.01 18 6 -0.08 0.01 0.04 -0.04 0.01 0.00 -0.01 0.00 -0.00 19 6 0.02 -0.01 0.01 -0.03 0.02 -0.03 0.00 -0.00 -0.00 20 6 0.12 -0.07 0.15 0.06 -0.03 0.06 0.02 -0.01 0.02 21 6 0.07 -0.03 0.00 -0.08 0.04 -0.01 0.00 -0.00 -0.00 22 6 -0.02 0.02 -0.08 0.04 -0.02 0.01 0.00 0.00 -0.01 23 6 -0.12 0.07 -0.08 0.18 -0.11 0.17 -0.00 0.00 0.00 24 6 -0.08 0.04 -0.03 0.01 -0.01 0.04 -0.01 0.01 -0.00 25 6 0.06 -0.04 0.07 0.00 0.01 -0.07 0.01 -0.00 0.00 26 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.02 0.02 27 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 28 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.01 -0.01 29 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 30 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.03 31 6 -0.03 0.01 -0.00 -0.01 0.01 -0.00 0.07 -0.03 -0.01 32 1 -0.03 -0.09 0.08 -0.02 -0.05 0.04 0.17 0.48 -0.42 33 1 0.08 0.08 -0.04 0.05 0.04 -0.02 -0.48 -0.39 0.18 34 1 -0.02 0.02 0.01 -0.01 0.00 -0.00 -0.04 0.01 0.01 35 1 0.06 0.05 -0.02 0.04 0.03 -0.03 0.03 -0.03 -0.04 36 1 0.68 -0.29 0.34 0.34 -0.13 0.17 0.11 -0.04 0.06 37 1 0.06 -0.04 -0.04 -0.24 0.16 -0.51 -0.01 0.01 -0.04 38 1 -0.09 0.07 -0.11 -0.12 0.07 -0.01 -0.02 0.01 -0.02 39 1 -0.13 0.09 -0.16 -0.07 0.07 -0.24 -0.02 0.02 -0.04 40 1 0.13 -0.07 0.10 -0.44 0.23 -0.15 -0.02 0.01 -0.00 41 1 0.06 -0.00 -0.08 0.03 -0.00 -0.03 -0.10 0.01 0.12 42 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.05 0.02 0.02 43 1 -0.02 -0.01 0.06 -0.01 -0.01 0.03 -0.00 0.01 -0.03 44 1 0.02 0.04 0.03 0.01 0.02 0.02 0.05 0.03 -0.04 45 1 -0.01 -0.05 -0.03 -0.00 -0.02 -0.01 -0.13 -0.11 -0.02 46 1 -0.02 -0.01 0.03 -0.01 -0.00 0.01 0.02 0.07 0.02 47 1 0.01 0.02 0.05 0.00 0.00 0.02 0.01 -0.05 -0.03 48 1 -0.01 -0.04 -0.02 -0.00 -0.01 -0.01 0.05 0.01 0.01 91 92 93 A A A Frequencies -- 1267.4588 1276.1168 1324.0373 Red. masses -- 2.5274 1.7388 2.6093 Frc consts -- 2.3922 1.6683 2.6951 IR Inten -- 46.7219 62.5856 8.2259 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 -0.08 0.02 0.05 -0.02 0.00 0.02 -0.00 0.00 0.00 3 9 -0.03 0.01 0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 4 8 0.06 -0.03 -0.00 -0.04 0.02 -0.00 -0.01 0.01 0.01 5 7 -0.08 0.00 -0.04 0.05 -0.01 0.03 0.01 -0.00 0.00 6 7 0.06 0.00 0.03 -0.03 0.00 -0.02 0.00 0.00 -0.00 7 7 -0.03 0.02 -0.04 0.01 -0.01 0.02 0.00 -0.00 0.00 8 7 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.06 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 10 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 11 6 0.00 -0.05 0.06 -0.00 0.03 -0.03 -0.00 0.00 -0.00 12 6 0.05 0.00 0.01 -0.03 0.02 0.00 0.00 0.01 0.01 13 6 -0.12 0.05 -0.05 0.11 -0.04 0.03 0.01 -0.03 -0.02 14 6 0.05 0.01 0.00 -0.07 -0.04 0.01 0.02 0.04 0.00 15 6 -0.02 -0.01 -0.00 0.03 0.01 0.00 -0.02 0.00 -0.00 16 6 -0.01 -0.01 0.01 0.03 0.01 -0.02 0.01 -0.01 0.02 17 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.07 0.01 0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 0.04 -0.11 19 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 20 6 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.19 -0.07 -0.15 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.09 22 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.11 0.06 -0.01 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.07 24 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.12 25 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.05 0.02 0.03 26 6 -0.00 -0.02 0.04 -0.03 0.02 -0.00 0.02 -0.01 0.00 27 6 -0.04 0.03 -0.03 -0.02 0.00 0.02 -0.02 0.00 0.02 28 6 0.08 -0.05 0.01 0.06 -0.04 0.02 -0.01 0.01 -0.00 29 6 -0.00 -0.02 0.05 0.04 -0.03 0.02 0.02 -0.01 0.00 30 6 0.02 0.02 -0.08 0.02 -0.00 -0.03 -0.00 -0.00 0.01 31 6 0.17 -0.06 -0.09 0.03 0.03 -0.11 -0.00 0.01 -0.02 32 1 -0.06 -0.20 0.18 0.01 0.05 -0.05 -0.01 -0.01 0.01 33 1 0.21 0.12 -0.03 -0.06 -0.01 -0.01 0.00 0.00 -0.00 34 1 -0.34 0.15 0.04 0.09 -0.04 -0.01 0.13 -0.07 -0.02 35 1 0.01 -0.05 -0.03 0.07 0.17 0.07 -0.13 -0.21 -0.11 36 1 0.04 -0.01 0.03 -0.05 0.02 -0.03 -0.02 -0.01 0.04 37 1 0.00 0.00 -0.01 0.00 -0.00 0.01 0.10 -0.09 0.41 38 1 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.26 -0.14 0.05 39 1 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.17 0.14 -0.40 40 1 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.46 0.22 -0.03 41 1 -0.05 0.04 -0.02 0.16 0.03 -0.30 0.02 0.01 -0.04 42 1 -0.37 0.17 0.09 -0.44 0.23 0.06 -0.05 0.02 0.01 43 1 -0.19 -0.02 0.29 -0.29 -0.06 0.52 -0.01 -0.00 0.02 44 1 -0.10 -0.25 -0.16 0.04 0.13 0.07 -0.02 -0.03 -0.02 45 1 0.20 0.35 0.14 -0.10 -0.28 -0.10 -0.01 -0.02 -0.00 46 1 0.03 0.07 0.02 -0.04 -0.10 -0.01 0.01 0.04 -0.01 47 1 0.01 -0.05 -0.03 -0.01 0.08 0.05 0.02 -0.06 -0.03 48 1 0.05 0.01 0.00 -0.08 -0.01 -0.01 0.05 -0.03 -0.01 94 95 96 A A A Frequencies -- 1327.8052 1334.3783 1340.8553 Red. masses -- 1.6231 2.1419 5.6487 Frc consts -- 1.6860 2.2470 5.9836 IR Inten -- 14.1093 5.9462 18.2559 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.03 3 9 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.02 0.04 4 8 0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 5 7 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.14 0.03 0.03 6 7 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.09 0.06 -0.01 7 7 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.04 -0.09 0.12 8 7 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.17 0.04 -0.13 11 6 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.02 0.03 -0.04 12 6 0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.06 0.02 -0.00 13 6 -0.02 0.08 0.04 0.00 -0.00 -0.00 0.03 -0.05 -0.00 14 6 -0.08 -0.11 -0.07 0.00 0.00 0.00 0.01 0.04 0.03 15 6 0.06 -0.01 0.03 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 16 6 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 17 6 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 18 6 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 19 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 -0.00 20 6 0.03 -0.01 -0.04 -0.04 0.01 0.03 0.01 -0.00 -0.02 21 6 -0.00 -0.00 0.01 -0.02 0.03 -0.12 -0.00 -0.00 0.00 22 6 -0.02 0.01 -0.00 0.06 -0.03 -0.01 -0.01 0.01 0.00 23 6 0.01 -0.00 -0.01 -0.14 0.05 0.18 0.00 -0.00 -0.00 24 6 0.00 -0.00 0.03 0.01 0.01 -0.07 0.00 -0.00 0.01 25 6 -0.01 0.00 0.01 0.12 -0.06 0.00 -0.01 0.00 -0.00 26 6 -0.04 0.02 -0.02 0.00 -0.00 0.00 -0.19 0.10 0.04 27 6 0.03 0.00 -0.04 -0.00 -0.00 0.00 0.11 0.01 -0.18 28 6 -0.00 -0.01 0.03 0.00 0.00 -0.01 0.20 -0.16 0.10 29 6 -0.05 0.02 0.00 0.01 -0.00 -0.00 -0.10 0.08 -0.06 30 6 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.06 -0.15 31 6 0.02 -0.03 0.04 -0.01 0.00 -0.00 -0.00 -0.10 0.25 32 1 0.03 0.04 -0.02 -0.00 -0.00 0.00 -0.35 -0.39 0.24 33 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.12 -0.06 0.01 34 1 -0.20 0.09 0.02 0.00 -0.00 -0.00 -0.10 0.05 0.01 35 1 0.38 0.69 0.30 -0.02 -0.02 0.02 -0.09 -0.18 -0.18 36 1 -0.01 -0.01 0.00 -0.06 0.02 -0.03 0.01 0.00 -0.00 37 1 0.03 -0.03 0.11 0.16 -0.13 0.45 0.01 -0.01 0.04 38 1 0.08 -0.04 0.02 0.41 -0.21 0.04 0.05 -0.03 0.01 39 1 -0.03 0.03 -0.10 -0.10 0.11 -0.45 -0.01 0.01 -0.04 40 1 -0.10 0.05 -0.01 -0.40 0.20 -0.09 -0.03 0.01 -0.00 41 1 -0.04 -0.02 0.06 0.00 -0.00 -0.00 -0.02 -0.00 0.06 42 1 0.13 -0.07 -0.01 -0.01 0.01 -0.00 0.05 0.01 -0.09 43 1 0.04 -0.00 -0.05 -0.00 0.00 0.00 -0.11 0.06 0.03 44 1 0.06 0.07 0.05 -0.00 -0.00 0.00 -0.23 -0.22 -0.04 45 1 0.02 0.07 0.01 -0.00 -0.00 -0.00 -0.02 -0.10 -0.04 46 1 -0.00 -0.13 -0.05 0.00 0.00 -0.00 -0.01 0.02 0.03 47 1 -0.07 0.17 0.02 0.00 -0.00 -0.00 0.02 -0.05 0.02 48 1 -0.15 0.10 0.06 0.00 0.00 0.00 0.03 -0.03 -0.02 97 98 99 A A A Frequencies -- 1341.7343 1346.6731 1372.4393 Red. masses -- 4.3333 4.4101 2.8172 Frc consts -- 4.5962 4.7121 3.1265 IR Inten -- 24.4597 28.6444 8.8946 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.06 -0.02 -0.04 -0.04 0.01 0.03 -0.00 0.00 0.00 3 9 -0.10 0.03 0.06 0.07 -0.02 -0.04 0.01 -0.00 -0.00 4 8 0.01 0.01 -0.02 -0.05 0.01 0.03 0.02 -0.01 -0.02 5 7 -0.12 -0.04 -0.02 -0.06 -0.04 0.01 0.02 -0.01 0.02 6 7 -0.10 -0.05 0.01 -0.10 -0.04 -0.00 -0.02 0.00 -0.01 7 7 -0.04 0.09 -0.11 -0.04 0.07 -0.09 -0.01 -0.00 -0.00 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.11 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.17 -0.04 0.13 0.14 -0.03 0.10 0.00 -0.00 0.00 11 6 0.02 -0.02 0.03 0.02 -0.00 0.02 0.01 0.01 -0.01 12 6 0.04 -0.01 -0.02 0.02 0.03 0.01 -0.01 -0.01 -0.02 13 6 0.03 -0.01 -0.01 0.07 -0.05 0.01 -0.01 0.00 0.03 14 6 0.01 0.02 0.01 0.00 0.03 0.05 -0.03 -0.02 0.13 15 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.04 16 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.04 0.01 -0.06 17 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.06 0.00 -0.05 18 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.06 -0.07 0.25 19 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.02 0.03 -0.11 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 22 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.07 0.04 0.01 23 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 24 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.06 -0.04 0.07 25 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.03 -0.03 26 6 -0.06 -0.02 0.13 -0.09 0.10 -0.11 0.01 0.00 -0.01 27 6 0.06 -0.02 -0.04 0.02 0.04 -0.11 0.01 -0.01 0.01 28 6 0.23 -0.09 -0.09 -0.09 -0.04 0.22 -0.03 0.03 -0.03 29 6 0.08 -0.01 -0.08 -0.18 0.08 0.04 -0.00 -0.00 0.01 30 6 -0.11 0.07 -0.03 0.13 -0.03 -0.12 0.01 -0.01 0.02 31 6 -0.12 0.01 0.14 0.14 -0.10 0.04 0.00 0.01 -0.03 32 1 0.34 0.38 -0.23 0.28 0.30 -0.18 0.01 0.02 -0.01 33 1 0.11 0.08 -0.01 0.13 0.09 -0.04 0.01 0.02 -0.01 34 1 -0.21 0.10 0.01 0.41 -0.19 -0.03 -0.34 0.17 0.03 35 1 -0.09 -0.15 -0.07 -0.12 -0.27 -0.25 0.21 0.01 -0.59 36 1 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.15 -0.04 -0.01 37 1 0.01 -0.00 0.02 0.00 -0.00 0.01 0.06 -0.05 0.16 38 1 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.33 -0.18 0.08 39 1 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.02 -0.17 40 1 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.04 -0.01 -0.02 41 1 0.05 -0.02 -0.00 -0.07 0.04 0.02 -0.02 -0.01 0.06 42 1 -0.18 0.14 -0.08 0.15 -0.10 0.02 0.07 -0.05 0.01 43 1 -0.15 0.08 0.01 0.03 -0.05 0.09 0.04 -0.01 -0.02 44 1 0.25 0.33 0.16 0.11 0.15 0.02 -0.03 -0.01 0.04 45 1 -0.01 0.08 0.01 0.01 -0.09 -0.03 0.00 0.01 -0.00 46 1 -0.00 0.02 0.01 -0.04 0.01 0.04 -0.06 0.01 0.14 47 1 0.01 -0.03 0.01 0.06 -0.09 -0.00 0.06 -0.05 0.10 48 1 0.03 -0.01 -0.01 0.03 -0.09 -0.05 0.00 -0.05 -0.06 100 101 102 A A A Frequencies -- 1383.5623 1396.2517 1398.6006 Red. masses -- 1.8143 2.3345 2.0786 Frc consts -- 2.0462 2.6814 2.3956 IR Inten -- 3.8737 17.7237 30.1767 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 2 9 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 3 9 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.02 0.00 0.00 0.02 -0.00 -0.02 -0.01 0.00 0.00 5 7 -0.11 0.03 -0.06 0.15 0.00 0.10 0.08 0.01 0.05 6 7 0.08 -0.00 0.05 -0.07 0.01 -0.04 -0.03 0.00 -0.02 7 7 0.09 -0.00 0.05 -0.08 -0.02 -0.02 -0.04 -0.01 -0.01 8 7 -0.00 0.00 -0.01 -0.02 -0.02 0.06 0.03 0.02 -0.08 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.03 0.02 -0.04 0.00 -0.01 0.01 -0.00 -0.01 0.01 11 6 -0.07 -0.02 -0.02 0.05 0.04 -0.01 0.03 0.02 -0.00 12 6 -0.02 -0.11 -0.04 -0.11 -0.11 -0.08 -0.06 -0.05 -0.04 13 6 0.06 0.02 0.00 0.03 0.01 0.03 0.02 -0.01 0.01 14 6 -0.01 0.00 0.02 -0.02 0.01 0.06 0.06 0.03 -0.13 15 6 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.05 16 6 0.00 -0.00 -0.00 0.04 -0.00 -0.04 -0.08 -0.00 0.08 17 6 0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.01 0.01 -0.04 18 6 -0.00 -0.00 0.01 0.03 0.03 -0.10 -0.03 -0.03 0.12 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.01 0.01 -0.03 21 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 22 6 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.04 0.02 -0.01 23 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 24 6 0.00 -0.00 0.00 -0.03 0.02 -0.03 0.03 -0.02 0.03 25 6 -0.00 0.00 -0.00 0.03 -0.01 0.02 -0.03 0.02 -0.02 26 6 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 27 6 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 28 6 -0.01 -0.00 0.02 -0.01 0.01 -0.01 -0.00 -0.01 0.02 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 30 6 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.02 31 6 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.01 -0.00 0.01 32 1 -0.08 -0.11 0.07 0.01 0.01 -0.01 0.00 0.00 -0.00 33 1 -0.14 -0.07 0.01 0.10 0.08 -0.03 0.06 0.04 -0.01 34 1 0.11 -0.05 -0.01 -0.32 0.15 0.02 0.12 -0.04 -0.00 35 1 -0.04 -0.09 -0.09 0.05 -0.04 -0.30 -0.32 -0.17 0.67 36 1 0.00 -0.00 -0.00 -0.09 0.03 -0.00 0.11 -0.03 0.01 37 1 0.00 -0.00 0.01 -0.02 0.01 -0.03 0.02 -0.01 0.02 38 1 0.01 -0.01 0.00 -0.13 0.07 -0.02 0.16 -0.08 0.03 39 1 -0.00 0.00 -0.01 -0.00 -0.01 0.08 0.00 0.01 -0.09 40 1 0.00 0.00 -0.00 -0.04 0.01 0.01 0.05 -0.02 -0.01 41 1 -0.01 0.00 -0.02 -0.02 -0.01 0.03 -0.01 0.01 -0.02 42 1 -0.04 0.02 0.01 0.03 -0.02 0.01 -0.05 0.03 0.00 43 1 -0.02 -0.00 0.02 0.01 -0.01 -0.00 -0.02 0.00 0.03 44 1 0.44 0.64 0.33 -0.02 0.14 0.29 0.01 0.08 0.10 45 1 0.03 0.33 0.11 0.30 0.59 0.20 0.21 0.30 0.11 46 1 -0.04 -0.04 -0.02 -0.05 -0.04 0.00 0.05 -0.01 -0.19 47 1 0.04 -0.07 -0.03 0.06 -0.08 -0.00 -0.03 -0.00 -0.16 48 1 0.01 -0.07 -0.03 0.02 -0.07 -0.03 0.03 -0.05 0.03 103 104 105 A A A Frequencies -- 1412.1736 1438.9483 1447.8031 Red. masses -- 1.2405 4.2843 1.9676 Frc consts -- 1.4575 5.2267 2.4299 IR Inten -- 7.3252 35.6774 50.3507 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 9 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 4 8 -0.01 0.00 -0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.04 5 7 0.01 -0.00 0.01 -0.01 0.09 -0.10 0.05 0.00 0.03 6 7 -0.00 -0.00 0.00 0.14 0.12 -0.05 -0.06 -0.04 0.01 7 7 0.00 0.00 0.00 -0.20 -0.04 -0.06 0.02 0.01 0.00 8 7 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.16 -0.18 0.11 0.05 0.05 -0.03 11 6 -0.01 0.00 -0.00 0.26 0.03 0.10 -0.06 -0.02 -0.01 12 6 -0.01 -0.01 -0.01 -0.01 -0.06 0.03 -0.03 -0.02 0.02 13 6 0.02 -0.01 0.00 0.01 0.05 -0.07 -0.04 0.09 -0.11 14 6 0.01 0.02 -0.00 -0.02 -0.02 0.04 -0.02 -0.04 0.05 15 6 0.00 -0.11 -0.08 0.01 -0.00 -0.02 0.01 0.00 -0.01 16 6 -0.02 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 22 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 23 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 24 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 26 6 0.00 -0.00 -0.01 0.03 -0.01 -0.02 0.05 -0.02 -0.03 27 6 -0.00 0.00 -0.00 -0.04 0.02 0.01 -0.06 0.03 0.03 28 6 -0.00 -0.00 0.01 0.01 -0.03 0.04 0.03 -0.04 0.06 29 6 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.06 -0.01 -0.06 30 6 0.00 0.00 -0.01 -0.03 0.02 -0.00 -0.06 0.03 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.02 0.04 0.00 -0.03 0.06 32 1 -0.00 -0.01 0.01 -0.06 0.16 -0.21 0.01 -0.07 0.08 33 1 0.01 0.01 -0.01 -0.12 -0.34 0.30 0.10 0.12 -0.08 34 1 -0.00 -0.01 -0.01 0.42 -0.21 -0.03 0.59 -0.29 -0.04 35 1 -0.06 -0.06 0.04 0.12 0.10 -0.13 0.22 0.21 -0.18 36 1 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.04 38 1 0.01 -0.00 0.00 0.03 -0.01 -0.00 0.04 -0.02 -0.01 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.05 40 1 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.03 -0.01 -0.01 41 1 -0.01 0.00 0.00 0.02 0.03 -0.10 0.04 0.04 -0.17 42 1 -0.01 0.01 0.00 -0.11 0.07 -0.02 -0.14 0.10 -0.05 43 1 -0.01 -0.00 0.01 -0.02 0.03 -0.05 0.00 0.05 -0.12 44 1 0.03 0.07 0.05 0.07 0.10 0.13 -0.04 -0.13 -0.21 45 1 0.04 0.08 0.03 -0.26 0.05 0.04 0.27 0.21 0.11 46 1 0.21 0.38 0.40 -0.02 -0.01 0.10 -0.04 -0.04 0.09 47 1 -0.23 0.36 0.37 0.00 0.01 0.03 0.02 -0.01 -0.01 48 1 -0.01 0.53 0.12 -0.07 0.05 -0.00 -0.10 0.01 -0.01 106 107 108 A A A Frequencies -- 1462.8968 1481.6372 1499.4279 Red. masses -- 3.3219 1.5257 1.5126 Frc consts -- 4.1885 1.9733 2.0036 IR Inten -- 20.8945 51.7227 28.3818 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 5 7 0.01 0.00 -0.00 -0.02 -0.05 0.03 -0.00 0.01 -0.01 6 7 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 7 7 -0.00 0.00 -0.00 0.03 0.00 0.01 -0.00 0.00 -0.00 8 7 0.01 0.02 -0.05 -0.00 0.00 -0.00 0.01 -0.01 0.01 9 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 11 6 -0.00 -0.00 0.00 -0.01 0.02 -0.03 0.00 -0.00 0.00 12 6 -0.01 -0.00 0.00 0.09 0.02 -0.05 -0.03 0.00 0.02 13 6 -0.01 0.01 -0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.07 14 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.01 16 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 17 6 -0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.01 0.00 0.00 18 6 0.01 -0.04 0.13 0.00 0.00 -0.00 0.01 -0.00 -0.01 19 6 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.07 -0.01 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.15 0.09 -0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.08 -0.06 0.15 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.10 -0.04 -0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.13 0.07 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.08 -0.06 0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 0.02 -0.00 -0.01 0.07 -0.01 -0.07 0.07 -0.00 -0.09 27 6 -0.02 0.01 0.00 -0.05 0.03 0.00 -0.05 0.03 -0.00 28 6 0.00 -0.01 0.02 -0.01 -0.03 0.08 -0.01 -0.03 0.09 29 6 0.01 -0.00 -0.01 0.04 -0.01 -0.04 0.05 -0.01 -0.05 30 6 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.04 0.02 0.02 31 6 0.00 -0.01 0.01 -0.00 -0.02 0.04 0.00 -0.02 0.04 32 1 -0.00 -0.01 0.01 0.01 0.02 -0.01 -0.00 0.00 -0.01 33 1 0.01 0.01 -0.00 -0.04 0.00 -0.02 -0.01 -0.01 0.01 34 1 0.10 -0.04 -0.00 -0.11 0.04 0.00 -0.26 0.14 0.02 35 1 0.01 0.01 0.03 -0.00 -0.00 0.01 -0.03 0.02 0.04 36 1 0.11 -0.04 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.01 37 1 0.03 -0.08 0.50 -0.00 0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.31 0.14 0.12 0.00 -0.00 -0.00 0.01 -0.00 -0.00 39 1 0.02 -0.07 0.48 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.32 0.14 0.09 0.00 -0.00 -0.00 0.01 -0.01 -0.00 41 1 0.00 0.01 -0.03 -0.02 0.04 -0.07 -0.02 0.04 -0.07 42 1 -0.04 0.03 -0.01 -0.14 0.09 -0.03 -0.12 0.09 -0.04 43 1 -0.00 0.01 -0.02 -0.02 0.03 -0.04 0.00 0.03 -0.07 44 1 0.01 -0.00 -0.05 -0.32 -0.26 0.58 0.14 0.12 -0.27 45 1 0.04 0.00 0.01 -0.57 0.26 -0.02 0.24 -0.22 -0.04 46 1 0.01 0.01 0.01 0.01 0.01 -0.02 -0.07 -0.16 -0.27 47 1 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.15 -0.12 0.45 48 1 -0.02 -0.00 -0.00 0.01 -0.02 -0.00 0.50 0.14 0.04 109 110 111 A A A Frequencies -- 1500.9104 1504.4609 1521.2498 Red. masses -- 1.1729 1.1918 3.9514 Frc consts -- 1.5568 1.5893 5.3877 IR Inten -- 11.0414 53.9626 51.9274 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 4 8 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 5 7 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.16 0.25 -0.18 6 7 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.09 -0.12 0.07 7 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.03 8 7 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.08 0.10 -0.07 11 6 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.16 0.15 12 6 -0.02 0.00 0.01 0.01 -0.01 -0.00 -0.03 -0.07 0.03 13 6 -0.00 -0.01 0.04 0.01 0.02 -0.05 -0.00 -0.03 0.04 14 6 -0.00 -0.01 0.03 -0.03 -0.02 0.02 0.01 0.01 -0.00 15 6 0.01 -0.02 0.04 -0.04 -0.01 0.02 0.00 0.00 0.00 16 6 0.02 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 17 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 18 6 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 26 6 0.03 0.00 -0.05 -0.03 -0.00 0.05 0.02 -0.00 -0.02 27 6 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 28 6 -0.00 -0.02 0.04 0.01 0.01 -0.04 -0.01 -0.00 0.02 29 6 0.02 -0.00 -0.02 -0.02 0.00 0.02 0.01 -0.00 -0.00 30 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 -0.01 31 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.00 0.01 32 1 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.03 -0.23 0.24 33 1 -0.01 -0.01 0.01 0.02 0.01 -0.00 0.30 0.11 0.06 34 1 -0.16 0.07 0.01 0.19 -0.09 -0.01 -0.14 0.06 0.01 35 1 0.02 -0.04 -0.09 0.06 0.09 -0.05 -0.04 -0.05 0.02 36 1 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 37 1 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.01 38 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 39 1 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 40 1 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 41 1 -0.01 0.02 -0.03 0.01 -0.02 0.03 -0.02 0.01 0.02 42 1 -0.06 0.04 -0.02 0.06 -0.04 0.02 -0.04 0.02 0.00 43 1 0.00 0.02 -0.04 0.00 -0.01 0.03 -0.02 0.00 0.02 44 1 0.09 0.08 -0.15 -0.07 -0.06 0.13 0.05 0.11 0.25 45 1 0.14 -0.13 -0.02 -0.13 0.12 0.02 -0.60 -0.25 -0.08 46 1 0.32 0.40 -0.16 0.22 0.16 -0.53 -0.01 0.00 0.04 47 1 -0.34 0.36 -0.38 -0.14 0.22 0.29 0.00 -0.02 -0.06 48 1 -0.14 -0.39 -0.09 0.57 -0.16 -0.02 -0.06 -0.01 -0.00 112 113 114 A A A Frequencies -- 1539.1761 1558.2311 1586.8908 Red. masses -- 3.3420 3.9559 6.0302 Frc consts -- 4.6648 5.6593 8.9469 IR Inten -- 4.7593 306.8371 70.3433 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.05 0.02 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.03 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.04 -0.03 0.06 0.00 -0.00 0.00 -0.21 0.11 -0.17 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.02 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.01 0.04 -0.04 0.03 0.01 -0.01 0.03 14 6 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.02 0.03 -0.08 15 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 16 6 -0.07 0.06 -0.12 -0.01 0.00 0.00 0.26 -0.18 0.33 17 6 -0.18 0.04 0.01 0.00 -0.00 -0.00 0.05 -0.01 -0.00 18 6 0.21 -0.05 -0.01 -0.00 -0.00 0.00 -0.11 0.06 -0.09 19 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.05 -0.03 0.06 -0.00 0.00 -0.00 0.14 -0.08 0.10 21 6 0.00 0.01 -0.12 -0.00 -0.00 0.00 0.01 0.00 -0.06 22 6 -0.10 0.05 0.01 0.00 -0.00 -0.00 -0.10 0.05 -0.01 23 6 0.07 -0.05 0.12 -0.00 0.00 -0.00 0.07 -0.05 0.12 24 6 0.03 -0.00 -0.12 -0.00 -0.00 0.00 -0.02 0.03 -0.16 25 6 -0.15 0.08 -0.00 0.00 -0.00 -0.00 -0.09 0.04 0.04 26 6 -0.00 0.00 0.00 -0.12 0.12 -0.12 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.06 -0.03 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 0.18 -0.06 -0.10 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.07 0.07 -0.08 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.10 -0.03 0.21 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.22 -0.09 -0.10 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 34 1 0.06 -0.02 0.00 0.03 -0.01 0.00 -0.09 0.05 -0.00 35 1 -0.00 -0.01 0.06 -0.07 -0.06 0.05 0.04 0.05 -0.25 36 1 0.11 -0.09 0.19 0.00 0.00 -0.00 -0.13 0.06 -0.11 37 1 0.15 -0.12 0.31 -0.00 0.00 -0.00 0.12 -0.08 0.23 38 1 0.36 -0.19 0.10 -0.01 0.00 -0.00 0.28 -0.14 0.05 39 1 0.19 -0.14 0.33 -0.00 0.00 -0.01 0.14 -0.11 0.32 40 1 0.42 -0.22 0.10 -0.01 0.00 -0.00 0.26 -0.15 0.11 41 1 0.01 -0.00 -0.00 0.26 0.01 -0.38 0.00 -0.00 -0.00 42 1 0.01 -0.00 -0.00 0.35 -0.14 -0.14 0.01 -0.00 -0.00 43 1 0.00 0.00 -0.00 0.30 0.03 -0.49 0.01 -0.00 -0.01 44 1 -0.01 -0.01 0.01 0.00 0.04 0.10 0.02 0.02 -0.02 45 1 0.01 0.04 0.01 -0.09 -0.02 -0.02 0.01 -0.06 -0.02 46 1 0.04 0.04 -0.05 -0.00 -0.00 0.02 -0.04 -0.03 0.08 47 1 -0.03 0.04 -0.04 0.00 -0.00 0.01 0.03 -0.04 0.05 48 1 0.00 -0.08 -0.02 -0.00 0.02 0.00 -0.02 0.13 0.03 115 116 117 A A A Frequencies -- 1600.9965 1606.8530 1650.9297 Red. masses -- 4.7253 6.8895 7.7464 Frc consts -- 7.1360 10.4807 12.4396 IR Inten -- 94.0350 6.0599 0.7672 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.14 -0.08 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.07 -0.12 0.09 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.17 -0.12 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.15 0.08 -0.12 -0.08 0.04 -0.04 9 7 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.00 -0.00 10 6 0.15 0.23 -0.17 0.00 0.01 -0.00 -0.00 0.00 -0.00 11 6 0.28 0.19 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 12 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.01 0.02 -0.03 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 0.15 -0.09 0.15 0.08 -0.04 0.07 17 6 0.01 -0.00 -0.00 -0.30 0.07 0.01 -0.11 0.02 0.02 18 6 -0.01 0.00 -0.00 0.40 -0.13 0.07 0.18 -0.04 -0.05 19 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.02 20 6 0.00 -0.00 0.00 -0.10 0.06 -0.19 -0.27 0.09 0.29 21 6 0.00 0.00 -0.00 -0.02 -0.01 0.15 0.07 -0.01 -0.23 22 6 -0.00 0.00 0.00 0.17 -0.08 -0.04 -0.20 0.09 0.10 23 6 0.00 -0.00 0.00 -0.16 0.08 0.04 0.21 -0.07 -0.28 24 6 -0.00 0.00 -0.00 0.06 -0.03 0.03 -0.05 -0.01 0.25 25 6 -0.00 0.00 0.00 -0.03 0.01 -0.01 0.21 -0.08 -0.12 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.42 0.40 -0.00 -0.01 0.01 -0.00 -0.00 0.00 33 1 -0.34 -0.38 0.23 -0.01 -0.01 0.01 -0.00 -0.00 0.00 34 1 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 35 1 -0.00 -0.00 -0.00 0.03 0.03 -0.15 0.02 0.02 -0.07 36 1 -0.00 0.00 -0.01 0.14 -0.13 0.29 -0.02 -0.04 0.09 37 1 0.00 -0.00 0.01 -0.19 0.11 -0.34 0.21 -0.12 0.15 38 1 0.01 -0.00 0.00 -0.27 0.15 -0.13 0.19 -0.12 0.19 39 1 0.00 -0.00 0.01 -0.00 0.03 -0.20 -0.21 0.13 -0.21 40 1 0.00 -0.00 0.00 -0.07 0.04 -0.03 -0.19 0.12 -0.21 41 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 0.09 0.08 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.00 45 1 0.09 0.00 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 -0.01 0.06 0.01 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1689.3287 1697.4458 1713.0127 Red. masses -- 8.0148 6.3303 8.2501 Frc consts -- 13.4763 10.7465 14.2636 IR Inten -- 11.8865 75.6988 4.5439 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 3 9 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.04 14 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 -0.02 0.04 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.15 0.09 -0.15 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.16 -0.11 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.24 0.14 -0.12 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 0.12 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.15 0.10 -0.25 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.25 -0.14 0.13 -0.00 0.00 -0.00 26 6 -0.32 0.18 -0.00 0.00 -0.00 -0.00 0.05 0.07 -0.24 27 6 0.18 -0.07 -0.09 -0.00 0.00 0.00 -0.14 -0.07 0.36 28 6 -0.29 0.19 -0.05 0.00 -0.00 -0.00 -0.01 0.14 -0.33 29 6 0.39 -0.22 -0.01 -0.00 0.00 0.00 -0.04 -0.05 0.16 30 6 -0.19 0.08 0.06 0.00 -0.00 -0.00 0.13 0.07 -0.34 31 6 0.22 -0.17 0.10 -0.00 0.00 0.00 0.01 -0.15 0.34 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.07 -0.03 0.01 -0.01 0.00 -0.00 -0.04 0.02 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.02 -0.02 36 1 -0.00 -0.00 0.00 0.02 -0.01 0.02 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 -0.03 0.05 -0.37 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.15 -0.04 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.02 -0.06 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.32 0.15 0.04 0.00 -0.00 -0.00 41 1 0.02 -0.10 0.22 0.00 0.00 -0.00 0.26 -0.02 -0.29 42 1 -0.44 0.22 0.08 0.00 -0.00 0.00 -0.01 -0.07 0.18 43 1 -0.09 0.12 -0.16 -0.00 -0.00 0.00 -0.25 0.02 0.29 44 1 0.01 0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 45 1 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 48 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2418.1087 3089.2844 3128.3834 Red. masses -- 12.6878 1.0345 1.0609 Frc consts -- 43.7109 5.8169 6.1176 IR Inten -- 130.8225 20.8695 8.7995 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.39 0.24 -0.37 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.01 -0.04 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.01 15 6 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.54 -0.33 0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.07 0.05 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 -0.00 0.00 0.00 0.02 -0.01 0.00 0.20 -0.14 0.06 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.51 0.39 -0.15 45 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.23 0.67 46 1 0.00 -0.00 -0.00 -0.45 0.29 -0.11 -0.02 0.01 -0.00 47 1 -0.00 -0.00 -0.00 0.48 0.33 -0.10 -0.01 -0.01 0.00 48 1 -0.00 0.00 -0.00 -0.01 -0.17 0.56 0.00 0.01 -0.02 124 125 126 A A A Frequencies -- 3131.3282 3172.9799 3182.9878 Red. masses -- 1.0836 1.1037 1.1039 Frc consts -- 6.2600 6.5472 6.5894 IR Inten -- 3.9025 26.0655 12.2294 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.06 0.04 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.01 0.05 0.05 -0.06 -0.08 0.03 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.75 -0.54 0.22 -0.01 0.01 -0.00 0.10 -0.08 0.03 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.13 -0.10 0.04 -0.00 0.00 -0.00 -0.02 0.01 -0.00 45 1 0.02 0.07 -0.19 -0.00 -0.00 0.00 0.00 0.01 -0.02 46 1 -0.08 0.05 -0.02 -0.04 0.05 -0.02 0.67 -0.45 0.16 47 1 -0.05 -0.04 0.01 -0.60 -0.41 0.10 0.26 0.19 -0.06 48 1 0.00 0.02 -0.06 -0.00 -0.19 0.65 -0.02 -0.12 0.42 127 128 129 A A A Frequencies -- 3191.5025 3234.0526 3241.8935 Red. masses -- 1.1079 1.0891 1.0896 Frc consts -- 6.6485 6.7116 6.7473 IR Inten -- 1.6940 5.1098 1.1169 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.04 0.05 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.03 0.03 0.01 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.03 0.03 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.05 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.73 -0.34 -0.32 -0.06 0.03 0.03 38 1 -0.00 0.00 0.00 -0.09 -0.01 0.47 0.00 0.00 -0.03 39 1 0.00 -0.00 -0.00 0.06 -0.03 -0.03 0.69 -0.30 -0.29 40 1 0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.11 -0.02 0.57 41 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.57 -0.44 0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.06 -0.21 0.64 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3249.4716 3249.5730 3254.7154 Red. masses -- 1.0964 1.0905 1.0962 Frc consts -- 6.8208 6.7845 6.8420 IR Inten -- 3.0075 0.8876 0.6199 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.04 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.01 0.00 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 -0.02 25 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.07 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 -0.06 0.04 -0.03 0.00 -0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.40 0.18 0.17 0.00 -0.00 -0.00 0.06 -0.03 -0.03 38 1 -0.16 -0.03 0.85 0.00 0.00 -0.01 0.02 0.00 -0.12 39 1 -0.08 0.04 0.03 0.00 -0.00 -0.00 -0.49 0.21 0.20 40 1 -0.02 -0.00 0.11 0.00 0.00 -0.00 -0.15 -0.03 0.79 41 1 0.00 -0.00 0.00 0.03 -0.02 0.02 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.04 0.16 -0.44 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 0.65 -0.50 0.32 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3262.5063 3272.3741 3290.2335 Red. masses -- 1.0970 1.0922 1.0987 Frc consts -- 6.8793 6.8907 7.0075 IR Inten -- 0.2900 11.0142 1.0130 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.06 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.06 0.05 -0.03 -0.00 0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.03 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.01 0.11 33 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.60 -0.34 0.67 34 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.02 0.01 -0.01 0.73 -0.56 0.37 0.00 -0.00 0.00 42 1 -0.09 -0.30 0.82 -0.00 -0.01 0.04 -0.00 -0.00 0.00 43 1 0.35 -0.27 0.17 -0.02 0.02 -0.01 -0.00 0.00 -0.00 44 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3297.6092 3308.5936 3702.1610 Red. masses -- 1.0998 1.0959 1.0666 Frc consts -- 7.0460 7.0684 8.6131 IR Inten -- 4.8668 11.9969 542.2871 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.06 5 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.08 -0.00 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 11 6 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.07 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.87 0.05 0.41 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.17 0.10 -0.18 0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.44 0.89 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 -0.51 -0.19 0.83 -0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7637.42494******************** X 0.07675 0.96851 -0.23683 Y -0.51538 0.24187 0.82212 Z 0.85352 0.05896 0.51771 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01134 0.00347 0.00312 Rotational constants (GHZ): 0.23630 0.07226 0.06503 Zero-point vibrational energy 951956.9 (Joules/Mol) 227.52316 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.94 37.15 38.83 48.00 51.57 (Kelvin) 65.97 89.52 99.53 111.83 129.69 155.62 201.60 222.02 231.87 255.54 276.21 294.91 321.40 331.88 373.41 400.02 415.44 427.97 441.36 462.81 491.83 558.44 571.83 584.91 590.61 596.07 630.47 672.02 685.66 694.90 763.43 780.05 801.06 823.62 828.07 835.02 846.14 913.54 931.58 945.95 950.76 984.23 1015.13 1019.50 1038.45 1057.85 1077.09 1123.15 1131.08 1137.18 1143.96 1157.79 1215.37 1245.50 1264.70 1269.24 1276.24 1302.93 1305.46 1323.07 1347.24 1383.92 1390.61 1416.32 1435.22 1443.22 1454.10 1482.05 1494.26 1503.66 1534.32 1548.46 1582.83 1611.67 1636.67 1649.74 1665.71 1681.65 1706.82 1734.13 1739.83 1758.94 1785.87 1788.00 1802.33 1823.59 1836.05 1904.99 1910.42 1919.87 1929.19 1930.46 1937.56 1974.63 1990.64 2008.89 2012.27 2031.80 2070.33 2083.07 2104.78 2131.75 2157.34 2159.48 2164.58 2188.74 2214.53 2241.95 2283.18 2303.48 2311.90 2375.32 2430.57 2442.25 2464.64 3479.12 4444.79 4501.05 4505.28 4565.21 4579.61 4591.86 4653.08 4664.36 4675.26 4675.41 4682.81 4694.02 4708.22 4733.91 4744.52 4760.33 5326.58 Zero-point correction= 0.362581 (Hartree/Particle) Thermal correction to Energy= 0.388870 Thermal correction to Enthalpy= 0.389814 Thermal correction to Gibbs Free Energy= 0.302571 Sum of electronic and zero-point Energies= -1794.515588 Sum of electronic and thermal Energies= -1794.489300 Sum of electronic and thermal Enthalpies= -1794.488356 Sum of electronic and thermal Free Energies= -1794.575598 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.019 100.594 183.617 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.913 Vibrational 242.242 94.633 102.589 Vibration 1 0.593 1.987 7.465 Vibration 2 0.593 1.985 6.127 Vibration 3 0.593 1.984 6.039 Vibration 4 0.594 1.983 5.619 Vibration 5 0.594 1.982 5.477 Vibration 6 0.595 1.979 4.989 Vibration 7 0.597 1.972 4.386 Vibration 8 0.598 1.969 4.177 Vibration 9 0.599 1.964 3.947 Vibration 10 0.602 1.956 3.657 Vibration 11 0.606 1.943 3.302 Vibration 12 0.615 1.913 2.802 Vibration 13 0.620 1.898 2.618 Vibration 14 0.622 1.890 2.536 Vibration 15 0.628 1.870 2.353 Vibration 16 0.634 1.851 2.209 Vibration 17 0.640 1.833 2.088 Vibration 18 0.649 1.805 1.931 Vibration 19 0.652 1.794 1.874 Vibration 20 0.668 1.747 1.665 Vibration 21 0.679 1.714 1.546 Vibration 22 0.685 1.695 1.481 Vibration 23 0.691 1.678 1.431 Vibration 24 0.697 1.661 1.380 Vibration 25 0.707 1.632 1.302 Vibration 26 0.721 1.592 1.204 Vibration 27 0.756 1.496 1.007 Vibration 28 0.764 1.476 0.972 Vibration 29 0.771 1.456 0.939 Vibration 30 0.775 1.447 0.925 Vibration 31 0.778 1.439 0.912 Vibration 32 0.798 1.387 0.832 Vibration 33 0.824 1.323 0.746 Vibration 34 0.833 1.302 0.719 Vibration 35 0.839 1.288 0.702 Vibration 36 0.886 1.182 0.586 Vibration 37 0.897 1.157 0.561 Vibration 38 0.912 1.125 0.530 Vibration 39 0.929 1.091 0.500 Vibration 40 0.932 1.084 0.494 Vibration 41 0.937 1.074 0.485 Vibration 42 0.945 1.057 0.471 Q Log10(Q) Ln(Q) Total Bot 0.671365-139 -139.173041 -320.457770 Total V=0 0.400497D+28 27.602599 63.557333 Vib (Bot) 0.717605-155 -155.144115 -357.232525 Vib (Bot) 1 0.157413D+02 1.197042 2.756290 Vib (Bot) 2 0.801998D+01 0.904173 2.081936 Vib (Bot) 3 0.767301D+01 0.884966 2.037709 Vib (Bot) 4 0.620534D+01 0.792766 1.825410 Vib (Bot) 5 0.577430D+01 0.761499 1.753417 Vib (Bot) 6 0.451056D+01 0.654230 1.506421 Vib (Bot) 7 0.331808D+01 0.520887 1.199388 Vib (Bot) 8 0.298165D+01 0.474456 1.092476 Vib (Bot) 9 0.265045D+01 0.423319 0.974729 Vib (Bot) 10 0.228098D+01 0.358122 0.824607 Vib (Bot) 11 0.189436D+01 0.277462 0.638879 Vib (Bot) 12 0.145111D+01 0.161700 0.372328 Vib (Bot) 13 0.131239D+01 0.118063 0.271851 Vib (Bot) 14 0.125400D+01 0.098298 0.226340 Vib (Bot) 15 0.113179D+01 0.053768 0.123805 Vib (Bot) 16 0.104177D+01 0.017772 0.040923 Vib (Bot) 17 0.970935D+00 -0.012810 -0.029496 Vib (Bot) 18 0.884220D+00 -0.053439 -0.123049 Vib (Bot) 19 0.853606D+00 -0.068742 -0.158285 Vib (Bot) 20 0.748555D+00 -0.125776 -0.289611 Vib (Bot) 21 0.692242D+00 -0.159742 -0.367820 Vib (Bot) 22 0.662742D+00 -0.178655 -0.411369 Vib (Bot) 23 0.640257D+00 -0.193646 -0.445886 Vib (Bot) 24 0.617566D+00 -0.209317 -0.481970 Vib (Bot) 25 0.583818D+00 -0.233723 -0.538166 Vib (Bot) 26 0.542559D+00 -0.265553 -0.611458 Vib (Bot) 27 0.463161D+00 -0.334268 -0.769680 Vib (Bot) 28 0.449292D+00 -0.347472 -0.800083 Vib (Bot) 29 0.436320D+00 -0.360195 -0.829380 Vib (Bot) 30 0.430836D+00 -0.365688 -0.842028 Vib (Bot) 31 0.425674D+00 -0.370923 -0.854081 Vib (Bot) 32 0.395072D+00 -0.403323 -0.928686 Vib (Bot) 33 0.362016D+00 -0.441272 -1.016067 Vib (Bot) 34 0.351984D+00 -0.453477 -1.044170 Vib (Bot) 35 0.345395D+00 -0.461684 -1.063066 Vib (Bot) 36 0.301231D+00 -0.521100 -1.199877 Vib (Bot) 37 0.291627D+00 -0.535172 -1.232279 Vib (Bot) 38 0.280031D+00 -0.552794 -1.272855 Vib (Bot) 39 0.268206D+00 -0.571532 -1.316001 Vib (Bot) 40 0.265947D+00 -0.575205 -1.324459 Vib (Bot) 41 0.262462D+00 -0.580934 -1.337650 Vib (Bot) 42 0.257005D+00 -0.590058 -1.358659 Vib (V=0) 0.428081D+12 11.631525 26.782577 Vib (V=0) 1 0.162493D+02 1.210834 2.788048 Vib (V=0) 2 0.853555D+01 0.931232 2.144240 Vib (V=0) 3 0.818928D+01 0.913246 2.102826 Vib (V=0) 4 0.672545D+01 0.827721 1.905899 Vib (V=0) 5 0.629591D+01 0.799058 1.839900 Vib (V=0) 6 0.503819D+01 0.702274 1.617046 Vib (V=0) 7 0.385555D+01 0.586086 1.349513 Vib (V=0) 8 0.352328D+01 0.546947 1.259393 Vib (V=0) 9 0.319720D+01 0.504770 1.162275 Vib (V=0) 10 0.283514D+01 0.452575 1.042092 Vib (V=0) 11 0.245923D+01 0.390799 0.899849 Vib (V=0) 12 0.203484D+01 0.308529 0.710415 Vib (V=0) 13 0.190441D+01 0.279761 0.644173 Vib (V=0) 14 0.185001D+01 0.267174 0.615190 Vib (V=0) 15 0.173732D+01 0.239880 0.552343 Vib (V=0) 16 0.165555D+01 0.218941 0.504131 Vib (V=0) 17 0.159211D+01 0.201974 0.465063 Vib (V=0) 18 0.151580D+01 0.180641 0.415942 Vib (V=0) 19 0.148926D+01 0.172972 0.398282 Vib (V=0) 20 0.140019D+01 0.146186 0.336605 Vib (V=0) 21 0.135393D+01 0.131597 0.303012 Vib (V=0) 22 0.133020D+01 0.123916 0.285327 Vib (V=0) 23 0.131236D+01 0.118053 0.271827 Vib (V=0) 24 0.129460D+01 0.112135 0.258201 Vib (V=0) 25 0.126866D+01 0.103346 0.237964 Vib (V=0) 26 0.123781D+01 0.092656 0.213347 Vib (V=0) 27 0.118156D+01 0.072454 0.166832 Vib (V=0) 28 0.117221D+01 0.069005 0.158889 Vib (V=0) 29 0.116361D+01 0.065806 0.151525 Vib (V=0) 30 0.116001D+01 0.064464 0.148433 Vib (V=0) 31 0.115666D+01 0.063205 0.145534 Vib (V=0) 32 0.113725D+01 0.055854 0.128609 Vib (V=0) 33 0.111730D+01 0.048169 0.110912 Vib (V=0) 34 0.111147D+01 0.045897 0.105681 Vib (V=0) 35 0.110770D+01 0.044422 0.102285 Vib (V=0) 36 0.108373D+01 0.034921 0.080408 Vib (V=0) 37 0.107883D+01 0.032954 0.075879 Vib (V=0) 38 0.107308D+01 0.030631 0.070530 Vib (V=0) 39 0.106739D+01 0.028324 0.065219 Vib (V=0) 40 0.106633D+01 0.027891 0.064221 Vib (V=0) 41 0.106470D+01 0.027227 0.062693 Vib (V=0) 42 0.106218D+01 0.026200 0.060328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.260454D+08 7.415730 17.075350 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 -0.000003695 -0.000001754 2 9 -0.000001083 -0.000001548 -0.000000369 3 9 0.000001568 0.000003782 0.000001294 4 8 0.000000581 0.000001117 0.000000355 5 7 -0.000002510 0.000000930 0.000001151 6 7 -0.000002515 0.000001708 0.000001723 7 7 -0.000003684 0.000002730 0.000002424 8 7 0.000000722 -0.000001150 -0.000000865 9 7 0.000001234 0.000001235 0.000000258 10 6 -0.000003144 0.000002729 0.000002320 11 6 -0.000002938 0.000001610 0.000001577 12 6 -0.000001767 -0.000000263 0.000000435 13 6 0.000000087 -0.000000059 0.000000051 14 6 0.000000696 -0.000001302 -0.000000793 15 6 0.000002382 -0.000001002 -0.000001262 16 6 0.000000367 -0.000001862 -0.000001121 17 6 0.000000002 -0.000003353 -0.000001582 18 6 0.000000364 -0.000001940 -0.000000965 19 6 0.000000843 0.000000858 -0.000000173 20 6 0.000000561 -0.000001251 -0.000000823 21 6 -0.000000022 -0.000001957 -0.000000732 22 6 0.000000197 -0.000001342 -0.000000657 23 6 0.000000950 0.000000011 -0.000000200 24 6 0.000001470 0.000000749 -0.000000063 25 6 0.000001461 0.000000016 -0.000000391 26 6 0.000000116 0.000000656 0.000000235 27 6 0.000000776 0.000001960 0.000000704 28 6 0.000001005 0.000002443 0.000000767 29 6 0.000000340 0.000001673 0.000000683 30 6 -0.000000287 0.000000286 0.000000239 31 6 -0.000000306 -0.000000237 -0.000000029 32 1 -0.000003487 0.000003589 0.000002823 33 1 -0.000003038 0.000001077 0.000001538 34 1 0.000000619 0.000000722 0.000000103 35 1 0.000000256 -0.000002128 -0.000001073 36 1 -0.000000168 -0.000004215 -0.000001903 37 1 -0.000000667 -0.000002980 -0.000001209 38 1 -0.000000362 -0.000001829 -0.000000798 39 1 0.000002050 0.000001819 0.000000178 40 1 0.000001786 0.000000638 -0.000000291 41 1 0.000001236 0.000002617 0.000000845 42 1 0.000000521 0.000002087 0.000000815 43 1 -0.000000710 -0.000000394 0.000000046 44 1 -0.000002222 -0.000001101 0.000000230 45 1 -0.000001881 -0.000000726 0.000000238 46 1 0.000002908 -0.000000161 -0.000001002 47 1 0.000002974 -0.000001910 -0.000001851 48 1 0.000002587 -0.000000636 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004215 RMS 0.000001583 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000234 RMS 0.000000032 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00146 0.00218 0.00318 0.00350 0.00483 Eigenvalues --- 0.00718 0.00867 0.00923 0.01422 0.01508 Eigenvalues --- 0.01572 0.01645 0.01786 0.01789 0.01884 Eigenvalues --- 0.01910 0.02066 0.02091 0.02252 0.02334 Eigenvalues --- 0.02393 0.02417 0.02461 0.02548 0.02572 Eigenvalues --- 0.02693 0.02805 0.02876 0.02882 0.03332 Eigenvalues --- 0.03819 0.03849 0.03928 0.04341 0.04391 Eigenvalues --- 0.04609 0.04634 0.04803 0.04920 0.05202 Eigenvalues --- 0.05485 0.05980 0.06383 0.06618 0.07509 Eigenvalues --- 0.07716 0.07917 0.08200 0.08363 0.09550 Eigenvalues --- 0.10190 0.10532 0.11123 0.11303 0.11417 Eigenvalues --- 0.11517 0.11855 0.11994 0.12068 0.12393 Eigenvalues --- 0.12695 0.13948 0.15058 0.15689 0.16174 Eigenvalues --- 0.17017 0.17231 0.17628 0.18015 0.18425 Eigenvalues --- 0.18559 0.18916 0.19065 0.19420 0.19703 Eigenvalues --- 0.19740 0.20519 0.20716 0.20833 0.22085 Eigenvalues --- 0.22675 0.23095 0.23414 0.24656 0.25094 Eigenvalues --- 0.25735 0.27380 0.27599 0.28485 0.30149 Eigenvalues --- 0.30302 0.30870 0.31378 0.32052 0.34220 Eigenvalues --- 0.34978 0.35085 0.35275 0.35379 0.35420 Eigenvalues --- 0.35604 0.36268 0.36875 0.36913 0.36988 Eigenvalues --- 0.37169 0.37230 0.37378 0.37468 0.37503 Eigenvalues --- 0.37884 0.38022 0.38264 0.38431 0.38691 Eigenvalues --- 0.40466 0.41017 0.42771 0.43902 0.44425 Eigenvalues --- 0.44504 0.44582 0.45498 0.46577 0.48276 Eigenvalues --- 0.48356 0.48911 0.49867 0.50046 0.50088 Eigenvalues --- 0.50850 0.52253 0.53378 0.54580 0.55025 Eigenvalues --- 0.59697 0.63700 1.32247 Angle between quadratic step and forces= 74.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27884 -0.00000 0.00000 -0.00000 -0.00000 3.27884 R2 3.24541 0.00000 0.00000 0.00000 0.00000 3.24541 R3 2.55896 0.00000 0.00000 0.00000 0.00000 2.55896 R4 2.53737 -0.00000 0.00000 -0.00000 -0.00000 2.53737 R5 2.65391 -0.00000 0.00000 -0.00000 -0.00000 2.65391 R6 1.84014 -0.00000 0.00000 -0.00000 -0.00000 1.84014 R7 2.54734 0.00000 0.00000 0.00000 0.00000 2.54734 R8 2.54338 0.00000 0.00000 0.00000 0.00000 2.54338 R9 2.73771 -0.00000 0.00000 0.00000 0.00000 2.73771 R10 2.49334 0.00000 0.00000 0.00000 0.00000 2.49334 R11 2.56918 0.00000 0.00000 0.00000 0.00000 2.56918 R12 2.49374 -0.00000 0.00000 -0.00000 -0.00000 2.49374 R13 2.45889 0.00000 0.00000 0.00000 0.00000 2.45889 R14 2.61007 0.00000 0.00000 0.00000 0.00000 2.61007 R15 2.18777 0.00000 0.00000 0.00000 0.00000 2.18777 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R18 2.92944 0.00000 0.00000 0.00000 0.00000 2.92944 R19 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R20 2.06271 -0.00000 0.00000 0.00000 0.00000 2.06271 R21 2.94821 0.00000 0.00000 0.00000 0.00000 2.94821 R22 2.87998 0.00000 0.00000 0.00000 0.00000 2.87998 R23 2.89990 0.00000 0.00000 -0.00000 -0.00000 2.89990 R24 2.84696 -0.00000 0.00000 -0.00000 -0.00000 2.84696 R25 2.06574 -0.00000 0.00000 -0.00000 -0.00000 2.06574 R26 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06334 R27 2.06381 -0.00000 0.00000 -0.00000 -0.00000 2.06381 R28 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R29 2.58313 0.00000 0.00000 0.00000 0.00000 2.58313 R30 2.04050 0.00000 0.00000 0.00000 0.00000 2.04050 R31 2.78611 0.00000 0.00000 0.00000 0.00000 2.78611 R32 2.71824 -0.00000 0.00000 -0.00000 -0.00000 2.71824 R33 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R34 2.64589 0.00000 0.00000 0.00000 0.00000 2.64589 R35 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R36 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R37 2.64523 -0.00000 0.00000 -0.00000 -0.00000 2.64523 R38 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04855 R39 2.64341 -0.00000 0.00000 -0.00000 -0.00000 2.64341 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63470 -0.00000 0.00000 -0.00000 -0.00000 2.63470 R44 2.63581 -0.00000 0.00000 -0.00000 -0.00000 2.63581 R45 2.62013 0.00000 0.00000 0.00000 0.00000 2.62013 R46 2.04526 0.00000 0.00000 0.00000 0.00000 2.04526 R47 2.61841 0.00000 0.00000 0.00000 0.00000 2.61841 R48 2.62916 -0.00000 0.00000 -0.00000 -0.00000 2.62916 R49 2.04711 0.00000 0.00000 0.00000 0.00000 2.04711 R50 2.61662 -0.00000 0.00000 -0.00000 -0.00000 2.61662 R51 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.56204 0.00000 0.00000 0.00000 0.00000 1.56204 A2 1.87122 0.00000 0.00000 0.00000 0.00000 1.87122 A3 1.91394 0.00000 0.00000 -0.00000 -0.00000 1.91394 A4 2.10914 0.00000 0.00000 0.00000 0.00000 2.10914 A5 2.25786 -0.00000 0.00000 0.00000 0.00000 2.25786 A6 1.79001 -0.00000 0.00000 -0.00000 -0.00000 1.79001 A7 1.78689 0.00000 0.00000 0.00000 0.00000 1.78689 A8 1.95495 0.00000 0.00000 -0.00000 -0.00000 1.95495 A9 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A10 2.12396 -0.00000 0.00000 -0.00000 -0.00000 2.12396 A11 2.15205 0.00000 0.00000 0.00000 0.00000 2.15205 A12 1.92674 -0.00000 0.00000 -0.00000 -0.00000 1.92674 A13 2.14299 -0.00000 0.00000 -0.00000 -0.00000 2.14299 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94492 -0.00000 0.00000 -0.00000 -0.00000 1.94492 A16 1.90435 -0.00000 0.00000 0.00000 0.00000 1.90435 A17 1.85810 0.00000 0.00000 -0.00000 -0.00000 1.85810 A18 1.93152 0.00000 0.00000 0.00000 0.00000 1.93153 A19 1.91840 0.00000 0.00000 0.00000 0.00000 1.91840 A20 1.90478 -0.00000 0.00000 -0.00000 -0.00000 1.90478 A21 1.91374 0.00000 0.00000 -0.00000 -0.00000 1.91374 A22 1.93137 0.00000 0.00000 0.00000 0.00000 1.93137 A23 1.86625 -0.00000 0.00000 0.00000 0.00000 1.86625 A24 1.92048 -0.00000 0.00000 -0.00000 -0.00000 1.92048 A25 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A26 1.92520 -0.00000 0.00000 -0.00000 -0.00000 1.92520 A27 1.93742 -0.00000 0.00000 -0.00000 -0.00000 1.93742 A28 1.92783 0.00000 0.00000 -0.00000 -0.00000 1.92783 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91093 -0.00000 0.00000 0.00000 0.00000 1.91093 A31 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A32 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A33 1.91664 -0.00000 0.00000 0.00000 0.00000 1.91664 A34 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A35 1.92845 0.00000 0.00000 -0.00000 -0.00000 1.92845 A36 1.90037 0.00000 0.00000 -0.00000 -0.00000 1.90037 A37 1.89846 0.00000 0.00000 0.00000 0.00000 1.89846 A38 1.89426 -0.00000 0.00000 0.00000 0.00000 1.89426 A39 1.98767 -0.00000 0.00000 0.00000 0.00000 1.98767 A40 2.13498 0.00000 0.00000 0.00000 0.00000 2.13498 A41 2.16035 -0.00000 0.00000 -0.00000 -0.00000 2.16035 A42 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A43 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A44 2.24644 0.00000 0.00000 -0.00000 -0.00000 2.24644 A45 1.99399 -0.00000 0.00000 0.00000 0.00000 1.99399 A46 2.08473 -0.00000 0.00000 -0.00000 -0.00000 2.08473 A47 2.20438 0.00000 0.00000 0.00000 0.00000 2.20438 A48 2.11105 0.00000 0.00000 0.00000 0.00000 2.11105 A49 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A50 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 A51 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10539 A52 2.09766 0.00000 0.00000 -0.00000 -0.00000 2.09766 A53 2.07997 0.00000 0.00000 0.00000 0.00000 2.07997 A54 2.08685 0.00000 0.00000 -0.00000 -0.00000 2.08685 A55 2.10355 -0.00000 0.00000 -0.00000 -0.00000 2.10355 A56 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A57 2.09032 -0.00000 0.00000 -0.00000 -0.00000 2.09032 A58 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A59 2.10061 0.00000 0.00000 0.00000 0.00000 2.10061 A60 2.08747 0.00000 0.00000 -0.00000 -0.00000 2.08747 A61 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A62 2.10317 -0.00000 0.00000 -0.00000 -0.00000 2.10317 A63 2.10452 -0.00000 0.00000 -0.00000 -0.00000 2.10452 A64 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A65 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A66 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A67 2.12978 -0.00000 0.00000 0.00000 0.00000 2.12978 A68 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 A69 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A70 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A71 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07351 0.00000 0.00000 0.00000 0.00000 2.07351 A74 2.14072 -0.00000 0.00000 -0.00000 -0.00000 2.14072 A75 2.06298 0.00000 0.00000 0.00000 0.00000 2.06298 A76 2.09626 -0.00000 0.00000 -0.00000 -0.00000 2.09626 A77 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A78 2.07865 -0.00000 0.00000 -0.00000 -0.00000 2.07865 A79 2.12434 0.00000 0.00000 0.00000 0.00000 2.12434 A80 2.08019 0.00000 0.00000 0.00000 0.00000 2.08019 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05504 -0.00000 0.00000 -0.00000 -0.00000 2.05504 A83 2.14899 0.00000 0.00000 0.00000 0.00000 2.14899 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D2 3.12135 0.00000 0.00000 0.00000 0.00000 3.12135 D3 0.00730 -0.00000 0.00000 -0.00000 -0.00000 0.00730 D4 -3.11142 0.00000 0.00000 0.00000 0.00000 -3.11142 D5 1.21175 0.00000 0.00000 0.00001 0.00001 1.21176 D6 -0.90990 0.00000 0.00000 0.00001 0.00001 -0.90989 D7 -3.00712 -0.00000 0.00000 0.00001 0.00001 -3.00711 D8 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D9 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D10 -0.00847 -0.00000 0.00000 -0.00000 -0.00000 -0.00847 D11 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D12 -3.07727 -0.00000 0.00000 -0.00000 -0.00000 -3.07727 D13 0.07166 -0.00000 0.00000 -0.00000 -0.00000 0.07166 D14 -1.57957 -0.00000 0.00000 -0.00000 -0.00000 -1.57957 D15 2.56553 -0.00000 0.00000 -0.00000 -0.00000 2.56553 D16 0.51207 -0.00000 0.00000 -0.00000 -0.00000 0.51207 D17 1.48217 -0.00000 0.00000 -0.00000 -0.00000 1.48216 D18 -0.65592 -0.00000 0.00000 -0.00000 -0.00000 -0.65592 D19 -2.70937 0.00000 0.00000 -0.00000 -0.00000 -2.70938 D20 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D21 3.13159 -0.00000 0.00000 -0.00000 -0.00000 3.13159 D22 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D23 -3.13632 -0.00000 0.00000 -0.00000 -0.00000 -3.13632 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D25 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D26 -0.00638 -0.00000 0.00000 0.00000 0.00000 -0.00638 D27 -3.12794 -0.00000 0.00000 -0.00000 -0.00000 -3.12794 D28 0.01236 -0.00000 0.00000 -0.00000 -0.00000 0.01236 D29 3.14048 -0.00000 0.00000 -0.00000 -0.00000 3.14048 D30 0.93780 0.00000 0.00000 0.00000 0.00000 0.93780 D31 3.06598 0.00000 0.00000 0.00000 0.00000 3.06599 D32 -1.10171 0.00000 0.00000 0.00000 0.00000 -1.10171 D33 3.06019 -0.00000 0.00000 0.00000 0.00000 3.06019 D34 -1.09482 0.00000 0.00000 0.00000 0.00000 -1.09482 D35 1.02067 -0.00000 0.00000 0.00000 0.00000 1.02067 D36 -1.11781 -0.00000 0.00000 0.00000 0.00000 -1.11781 D37 1.01037 0.00000 0.00000 0.00000 0.00000 1.01037 D38 3.12586 -0.00000 0.00000 0.00000 0.00000 3.12586 D39 -1.00423 -0.00000 0.00000 0.00000 0.00000 -1.00423 D40 1.11888 -0.00000 0.00000 0.00000 0.00000 1.11888 D41 -3.09978 -0.00000 0.00000 0.00000 0.00000 -3.09978 D42 -3.12191 -0.00000 0.00000 0.00000 0.00000 -3.12191 D43 -0.99880 -0.00000 0.00000 0.00000 0.00000 -0.99880 D44 1.06573 -0.00000 0.00000 0.00000 0.00000 1.06573 D45 1.05736 0.00000 0.00000 0.00000 0.00000 1.05736 D46 -3.10272 0.00000 0.00000 0.00000 0.00000 -3.10272 D47 -1.03819 0.00000 0.00000 0.00000 0.00000 -1.03818 D48 -0.02451 0.00000 0.00000 0.00000 0.00000 -0.02451 D49 -3.13252 -0.00000 0.00000 -0.00000 -0.00000 -3.13252 D50 2.04489 0.00000 0.00000 0.00000 0.00000 2.04489 D51 -1.06312 0.00000 0.00000 -0.00000 -0.00000 -1.06312 D52 -2.12568 -0.00000 0.00000 -0.00000 -0.00000 -2.12568 D53 1.04949 -0.00000 0.00000 -0.00000 -0.00000 1.04949 D54 1.01219 0.00000 0.00000 -0.00000 -0.00000 1.01219 D55 3.10668 0.00000 0.00000 -0.00000 -0.00000 3.10668 D56 -1.08205 0.00000 0.00000 -0.00000 -0.00000 -1.08205 D57 -1.12078 -0.00000 0.00000 0.00000 0.00000 -1.12078 D58 0.97372 -0.00000 0.00000 0.00000 0.00000 0.97372 D59 3.06817 -0.00000 0.00000 0.00000 0.00000 3.06817 D60 3.09383 -0.00000 0.00000 -0.00000 -0.00000 3.09383 D61 -1.09486 -0.00000 0.00000 -0.00000 -0.00000 -1.09486 D62 0.99960 -0.00000 0.00000 -0.00000 -0.00000 0.99960 D63 2.35119 -0.00000 0.00000 -0.00002 -0.00002 2.35117 D64 -0.81208 -0.00000 0.00000 -0.00002 -0.00002 -0.81210 D65 -1.79331 -0.00000 0.00000 -0.00002 -0.00002 -1.79333 D66 1.32661 -0.00000 0.00000 -0.00002 -0.00002 1.32659 D67 0.28815 -0.00000 0.00000 -0.00002 -0.00002 0.28813 D68 -2.87512 -0.00000 0.00000 -0.00002 -0.00002 -2.87513 D69 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D70 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D71 3.10390 -0.00000 0.00000 -0.00000 -0.00000 3.10390 D72 -0.02313 0.00000 0.00000 0.00000 0.00000 -0.02313 D73 2.85815 -0.00000 0.00000 -0.00001 -0.00001 2.85814 D74 -0.28505 -0.00000 0.00000 -0.00001 -0.00001 -0.28506 D75 -0.29869 -0.00000 0.00000 -0.00001 -0.00001 -0.29870 D76 2.84130 -0.00000 0.00000 -0.00001 -0.00001 2.84129 D77 3.12801 -0.00000 0.00000 -0.00000 -0.00000 3.12801 D78 -0.03280 -0.00000 0.00000 -0.00000 -0.00000 -0.03280 D79 -0.01198 -0.00000 0.00000 -0.00000 -0.00000 -0.01198 D80 3.11038 -0.00000 0.00000 -0.00000 -0.00000 3.11038 D81 -3.13144 0.00000 0.00000 0.00000 0.00000 -3.13144 D82 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D83 0.00857 0.00000 0.00000 0.00000 0.00000 0.00857 D84 -3.14037 -0.00000 0.00000 0.00000 0.00000 -3.14037 D85 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.11559 -0.00000 0.00000 0.00000 0.00000 -3.11559 D88 0.01649 0.00000 0.00000 0.00000 0.00000 0.01649 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D90 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D91 0.00729 0.00000 0.00000 0.00000 0.00000 0.00729 D92 -3.13061 0.00000 0.00000 0.00000 0.00000 -3.13061 D93 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D94 0.00195 -0.00000 0.00000 -0.00000 -0.00000 0.00195 D95 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D96 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 -3.13442 0.00000 0.00000 0.00000 0.00000 -3.13442 D99 3.13820 -0.00000 0.00000 -0.00000 -0.00000 3.13820 D100 0.00401 0.00000 0.00000 -0.00000 -0.00000 0.00401 D101 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D102 0.02514 -0.00000 0.00000 -0.00000 -0.00000 0.02514 D103 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D104 3.13470 0.00000 0.00000 0.00000 0.00000 3.13470 D105 -0.02118 -0.00000 0.00000 0.00000 0.00000 -0.02118 D106 3.10764 0.00000 0.00000 0.00000 0.00000 3.10764 D107 -3.13028 -0.00000 0.00000 -0.00000 -0.00000 -3.13028 D108 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D109 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D110 0.00143 -0.00000 0.00000 -0.00000 -0.00000 0.00143 D111 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D112 -3.13323 -0.00000 0.00000 -0.00000 -0.00000 -3.13323 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D114 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D115 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D116 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D117 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D118 3.14049 0.00000 0.00000 0.00000 0.00000 3.14049 D119 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D120 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D121 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D122 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D123 -0.01008 0.00000 0.00000 -0.00000 -0.00000 -0.01008 D124 -3.13906 -0.00000 0.00000 0.00000 0.00000 -3.13906 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.486782D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7351 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7174 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3541 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3427 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4044 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9738 -DE/DX = 0.0 ! ! R7 R(5,6) 1.348 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3459 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4487 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3194 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3596 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3196 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3012 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1577 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0815 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5502 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0914 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5601 -DE/DX = 0.0 ! ! R22 R(13,26) 1.524 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5346 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5065 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0931 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0919 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0921 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3669 -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) 1.4384 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4008 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4001 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0848 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3998 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3988 -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) 1.3942 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3948 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3865 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0823 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3856 -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) 89.498 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.2129 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6609 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.8447 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3657 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.56 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3815 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0105 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.0017 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6939 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3033 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.394 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7841 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8204 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4359 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.1112 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4613 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6682 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9164 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1357 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6492 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6596 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9281 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.0354 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.202 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.306 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0061 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4568 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1191 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4884 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4527 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2594 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8153 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3012 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.492 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.883 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.7738 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5331 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8854 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3252 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.7791 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3543 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9189 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7113 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2472 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4463 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3014 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9545 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7858 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2596 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6302 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1871 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1736 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5679 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5247 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9052 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7667 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.877 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.3559 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6031 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8939 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.5028 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5799 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3478 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.071 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6612 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0276 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2848 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6352 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.9942 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3694 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.542 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8034 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6545 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1066 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6934 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0976 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.716 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1864 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1229 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7454 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1278 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9578 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0621 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.031 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8401 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4181 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.271 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 69.4288 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -52.1329 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -172.2948 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3944 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.6395 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4852 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9352 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.3146 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.1058 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.5029 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.9939 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.3394 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.9218 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.5814 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.2359 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1904 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4271 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0874 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6981 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3384 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8969 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3656 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2179 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.708 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.936 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.7322 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.6681 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.1233 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.3358 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.7284 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.4802 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.0456 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.8902 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.0988 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.5382 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.1069 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.6041 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -178.872 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.2269 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.062 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.5824 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.7725 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.4836 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.4041 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.4804 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.1638 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9125 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.7922 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1315 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.994 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9997 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.9968 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.2159 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.7898 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7933 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2636 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7307 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2728 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.712 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5298 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7502 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.008 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5089 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.7329 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7182 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8839 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8406 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3252 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.7592 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.3326 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.1142 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.794 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.222 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8795 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6867 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2118 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4185 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1602 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4913 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.93 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3996 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8542 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5099 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9446 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8758 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0873 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4178 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3707 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9322 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1118 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2796 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9001 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0135 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5892 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8057 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.23 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.164 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4401 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.001 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6051 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.2135 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.0545 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3516 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0836 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9592 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0818 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.3566 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.5209 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9589 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.018 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0818 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8591 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0003 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9367 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9402 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0031 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3614 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0839 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5773 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8548 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.422575D+01 0.107408D+02 0.358274D+02 x -0.408115D+01 -0.103732D+02 -0.346014D+02 y 0.217484D+00 0.552790D+00 0.184391D+01 z -0.107422D+01 -0.273040D+01 -0.910764D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.335630D+03 0.497353D+02 0.553380D+02 aniso 0.244977D+03 0.363018D+02 0.403912D+02 xx 0.370481D+03 0.548996D+02 0.610840D+02 yx -0.603194D+02 -0.893841D+01 -0.994532D+01 yy 0.237634D+03 0.352137D+02 0.391805D+02 zx 0.357011D+02 0.529035D+01 0.588631D+01 zy -0.876860D+02 -0.129937D+02 -0.144575D+02 zz 0.398777D+03 0.590927D+02 0.657495D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.99269326 -15.40153905 2.98114134 9 -5.44825524 -20.49245812 3.35073925 9 1.96862135 -18.17526541 -3.31062317 8 -6.91771512 -16.37430238 -3.33162328 7 -7.84947610 -21.62638534 -3.42086219 7 -8.85302459 -21.27078843 -5.73503603 7 -5.81673600 -24.27006035 -5.86766603 7 -11.52569330 -14.46568501 -1.52418734 7 -19.87466629 -9.43070203 -12.14582057 6 -7.58067541 -22.89634405 -7.13341471 6 -6.03866205 -23.40851697 -3.53802539 6 -8.63452762 -20.08543136 -1.29854836 6 -6.95880157 -17.69749903 -1.03147597 6 -7.98264252 -15.98244211 1.13699744 6 -6.38384336 -13.57778955 1.40332846 6 -10.69492956 -15.27010772 0.64580967 6 -15.17865488 -14.29522262 0.85268810 6 -14.07615033 -13.91569777 -1.45231178 6 -18.89783449 -10.19454749 -10.34341143 6 -15.33976557 -12.97507932 -3.75034147 6 -17.97840231 -13.00011726 -3.96042707 6 -19.15422908 -12.08482383 -6.11413904 6 -17.68603458 -11.14186564 -8.10222044 6 -15.04872430 -11.12405990 -7.92359909 6 -13.89155551 -12.03764712 -5.75649580 6 -4.24886183 -18.49921623 -0.47673140 6 -2.30749628 -17.93192051 -2.16519400 6 0.13114369 -18.74333251 -1.65556624 6 0.74393981 -20.11803968 0.48703325 6 -1.17862806 -20.69485774 2.18512355 6 -3.61273289 -19.88092011 1.67588210 1 -7.94391518 -23.10713239 -9.13177900 1 -4.96766243 -24.00713767 -1.90346552 1 -8.59496453 -15.65865051 -3.57818138 1 -7.90495112 -17.05882637 2.89843357 1 -17.10998450 -13.95311808 1.41535173 1 -19.12570003 -13.77037880 -2.44631925 1 -21.19628602 -12.10984626 -6.27513269 1 -13.92527368 -10.39327073 -9.47314176 1 -11.84970314 -12.01900905 -5.59770043 1 -2.71052813 -16.87411443 -3.86863142 1 2.67556534 -20.71638799 0.80555974 1 -0.82059574 -21.76548349 3.89359579 1 -8.56443744 -21.22009184 0.42226200 1 -10.58815401 -19.53531012 -1.66663701 1 -6.37891822 -12.54003924 -0.38004026 1 -7.15846599 -12.36288843 2.88092739 1 -4.43789461 -14.05512162 1.89954915 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.422575D+01 0.107408D+02 0.358274D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.422575D+01 0.107408D+02 0.358274D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.335630D+03 0.497353D+02 0.553380D+02 aniso 0.244977D+03 0.363018D+02 0.403912D+02 xx 0.384476D+03 0.569735D+02 0.633916D+02 yx -0.612488D+02 -0.907614D+01 -0.100986D+02 yy 0.224637D+03 0.332878D+02 0.370377D+02 zx 0.444041D+02 0.658000D+01 0.732124D+01 zy -0.706932D+02 -0.104756D+02 -0.116557D+02 zz 0.397778D+03 0.589446D+02 0.655847D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM062X\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\09-Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RM062X/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.9628855531,7.941643 6685,6.6585847387\F,-2.0216911922,10.7982377684,2.8917931302\F,2.34014 14645,9.5487449763,-0.0657505078\O,1.1077720195,8.4107960186,4.4295503 883\N,1.1371410278,11.1622380415,5.0607879545\N,2.1762642565,10.890389 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Elapsed time: 0 days 1 hours 26 minutes 25.5 seconds. File lengths (MBytes): RWF= 1790 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 14:56:38 2024.